Authors: Ali Holmov, Paul Youssef, Nandi Schoots, Christin Seifert
Abstract: Knowledge editing methods such as ROME and MEMIT update factual associations in transformer models by modifying MLP weights. While evaluated mainly by output behavior, their internal mechanism remains underexplored. We investigate whether edits rely on a common mechanism, regardless of which fact is modified. Despite fact-specific weight changes, we argue that ROME and MEMIT target the same subset of weights critical for maintaining edits. To isolate this subset, we train a compact binary mask over the edited weights. The mask reverses 80% of edits on the training set and over 70% on the test set, confirming that diverse edits share a common functional structure. Our analysis reveals that the mask reverses edits by eliminating overattention in later layers. Additionally, we show that injecting the mask during editing drops editing success from 98% to 38%, demonstrating that this mechanism is necessary for edits to succeed. Our finding that edits suppress rather than overwrite knowledge explains why ROME and MEMIT fail to propagate changes to related facts. The identified common functional subspace informs detection and defense against unwanted edits.
Authors: Weicheng Xue
Abstract: We study behavioral alignment and representation dynamics of large language model (LLM) agents in financial decision environments. Using TradeArena, an auditable trading-agent testbed with risk reports, execution simulation, memory, and replayable trajectories, we analyze how rationales, positions, and interventions evolve under market stress. We find measurable pre-failure signatures: planning embeddings drift from normal-state centroids, fused plan-risk representations separate normal from pre-drawdown states, and manifold diagnostics show effective-rank contraction before failures. To address small-sample and embedding-choice concerns, we use 80 rolling failure anchors across eight LLM trajectories and show that contraction persists across hash, LSA, Transformer, and white-box hidden-state probes. Stress tests with CoT-free target weights, lexical controls, OHLCV noise, and false-audit reports indicate that rationale-level contraction can vanish without rationales, while intent-space contraction may remain; lexical diversity does not collapse; and fused signatures remain informative under noise. We also find that structured risk feedback can act as an external alignment signal without fine-tuning, but not as a universal performance enhancer: true audit feedback improves calibration for some models, return and drawdown for others, and reveals cases where hidden or placebo feedback has higher short-horizon return but weaker alignment diagnostics. Finally, a 51-stock intraday experiment reveals a correlation blind spot: LLM rationales often justify concentrated exposure to coupled assets that the risk layer repeatedly clips, with a rolling Markowitz baseline as a covariance reference. These results support a research claim rather than a profitability claim: auditable risk feedback and representation trajectories reveal when LLM financial reasoning is aligning, drifting, or failing.
Authors: Jeanmely Rojas Nunez, Viraj Sawant, Nathan Allen, Nomgondalai Amgalanbaatar, Yannis Zongo, Vasu Sharma, Maheep Chaudhary
Abstract: Fine-tuning large language models (LLMs) frequently induces catastrophic forgetting of prior capabilities. Recent work has shown that reinforcement learning (RL) retains prior capabilities more effectively than supervised fine-tuning (SFT), attributing this to policy-gradient updates remaining closer to the base policy \cite{shenfeld2025rl}. We extend this behavioral account to the mechanistic level and ask whether RL's advantage is mirrored by stronger preservation of internal computational circuits. We introduce differential circuit vulnerability, a head-level measure of how much a circuit degrades under fine-tuning, and use it to compare RL and SFT on Qwen2.5-3B-Instruct adapted to scientific question-answering. We find a clear mechanistic trade-off: SFT adapts more rapidly to the target task but produces substantially greater circuit disruption and forgetting of prior capabilities, whereas RL preserves a larger fraction of the base circuit at the cost of slower task adaptation. These findings suggest that circuit preservation may help explain why RL is more robust to catastrophic forgetting. We released our code here: https://github.com/rl-sft-circuit-research/differential-circuit-vulnerability.
URLs: https://github.com/rl-sft-circuit-research/differential-circuit-vulnerability.
Authors: Lingxiao Li, Haobo Zhang, Ruohao Fan, Bin Chen, Jiayu Zhou
Abstract: Drug discovery is a lengthy and resource-intensive process composed of multiple stages. Among these stages, lead optimization plays a critical role in transforming early hit compounds into viable drug candidates. This stage requires improving ADMET-related properties through subtle structural refinement while preserving key molecular substructures responsible for binding affinity to disease targets. Recent advances in artificial intelligence have shown promise in accelerating various aspects of drug discovery; however, most existing approaches to lead optimization rely on one-step molecular optimization, which fail to account for the long-term consequences of sequential design decisions. To address this limitation, we propose TRACE, a trajectory-aware, LLM-reasoning agent for molecular lead optimization that formulates tool selection as a sequential decision-making problem over action trajectories. Given a lead molecule and an optimization objective, TRACE makes trajectory-aware decisions over molecular optimization tools, enabling forward-looking refinement under structural constraints. Experiments on multiple ADMET optimization tasks show that our agent achieves higher optimization success, larger property improvements, and higher validity, while preserving molecular similarity compared to baseline models.
Authors: Aalok Patwa
Abstract: Imperfect-information multiplayer games test whether agents can act under hidden information, sparse rewards, and non-stationary opponents. We study these challenges in Big 2, a four-player imperfect-information card game. We develop a self-play RL framework for Big 2 that enables controlled comparisons between policy-gradient and value-approximating agents. Under a common environment, input representation, training budget, and evaluation protocol, PPO outperforms Monte Carlo Q approximation, SARSA, and Q-learning against random, greedy, and heuristic Big 2 opponents. We further find that moderate entropy regularization improves PPO by preventing the policy from becoming overly deterministic, and that current-policy self-play provides a stronger finite-budget curriculum than checkpoint self-play or fixed-opponent training. Together, these results show that Big 2 is a useful controlled setting for studying deep RL under imperfect information, multiplayer interaction, delayed rewards, and variable action sets.
Authors: Jiayi Fang
Abstract: What does a world model learn from physical exploration, without any linguistic supervision? We argue the answer is organized by a single principle: the geometric structure of the physical world. Training a VAE-based world model on random embodied exploration, we find that its latent space develops spatial semantic structure that mirrors physical geometry -- direction accuracy 0.677+-0.029 versus 0.547 for a randomly initialized encoder, and position RSA 0.192+-0.047 versus 0.029 for random encoders (6.6x improvement), showing that training induces genuine structural organization beyond CNN inductive bias. Across 20 temporal checkpoints, prediction performance and semantic alignment co-improve (Spearman r=-0.61, p=0.004), consistent with the shared-driver account. We confirm this through a double knockout: standard KL regularization (beta=0.1) forces the encoder away from geometric structure, and both prediction performance and semantic alignment collapse simultaneously to near-chance by step 50,000 -- exactly as the shared-driver account predicts. Reducing beta to 0.001 restores geometric access and recovers both capabilities together. These findings establish physical world geometry as the organizing principle of world model representations, with direct implications for the design of semantically grounded embodied agents.
Authors: Musheng Li, Ziying Zhang, Cheng jin, Yuantao Gu
Abstract: Token-based time series large language models (TS-LLMs) have emerged as a promising direction for time series analysis and reasoning. However, prior studies largely overlook the inherent continuity and ordinality of time series tokens, which substantially limits model performance. In this paper, we argue that preserving these properties in time series token embeddings is crucial for the effectiveness of token-based TS-LLMs. To this end, we propose COM (Continuity and Ordinality Matter), a continuity- and ordinality-aware strategy that integrates geometric constraints into both the initialization and training stages. Empirical results on multiple time series analysis benchmarks demonstrate that COM consistently improves the performance of token-based TS-LLMs, achieving competitive results and strong generalizability. Code is available at https://anonymous.4open.science/r/COM .
Authors: Junru Zhang, Lang Feng, Jinbo Wang, Xu Guo, Yucheng Wang, Han Yu, Min Wu, Yabo Dong, Duanqing Xu
Abstract: Generating high-quality time-series data is challenging because real-world signals often exhibit multimodal patterns and multiscale dynamics, including oscillations and high-frequency variations. Flow Matching (FM) offers an efficient alternative to diffusion models, but practical implementations typically rely on a single finite-capacity global vector-field estimator. In such heterogeneous temporal distributions, distinct regimes may pass through nearby flow states while requiring incompatible conditional velocities. A monolithic estimator trained with the standard $\ell_2$ velocity-matching objective may therefore learn an overly smoothed approximation of the local transport field. This estimator-level smoothing can attenuate branch-specific dynamics, leading to spectral distortion and poor mode coverage. To address this, we propose PrismFlow, a new FM method with Koopman-inspired dynamical experts. Each expert learns residual corrections in a latent space where local nonlinear temporal evolution can be approximated by linear transitions. We further propose a confidence-aware Winner-Take-All (WTA) objective that updates only the expert best aligned with each sample while masking gradients to the others, encouraging mode-specific specialization. During sampling, the selected expert adds a residual dynamical correction to the global transport field, preserving FM stability while recovering fine-grained and high-frequency temporal structures. Across various benchmarks, PrismFlow effectively mitigates the spectral contraction in standard FM and achieves state-of-the-art performance, with a 15.6% gain in Context-FID and a 38.6% improvement in Discriminative Score, while remaining robust in low-data settings and effective for forecasting and imputation.
Authors: Rongye Ye, Lun Li, Zheng Luo, Yiran Zhan, Shuhui Song
Abstract: Metagenomic taxonomic annotation aims to identify the microbial origins of DNA fragments in environmental samples. Traditional methods that rely on sequence similarity are often constrained by the high microbial diversity and the incompleteness of reference databases, which has motivated the development of learning approaches such as Taxometer that perform post hoc correction to learn more informative metagenomic sequence representations. However, these methods typically rely on labels derived from similarity search tools during training, which inevitably introduces noise that can impair representation learning and degrade classification performance. To address this issue, we propose TaxDistill, a knowledge distillation framework for metagenomic classification. We introduce GenomeOcean, a 500M parameter genomic foundation model, as the teacher network to extract deep semantic features and generate soft labels based on confidence. By distilling this soft label information into a lightweight student network, TaxDistill effectively reduces the label noise introduced by initial retrieval tools. Comprehensive experiments on seven diverse CAMI2 datasets demonstrate that TaxDistill outperforms existing baselines in most scenarios. For instance, on the Gastrointestinal dataset, it improves the F1 score of MMseqs2 from 0.763 to 0.941, outperforming the Taxometer baseline. Overall, TaxDistill provides a reliable method for label correction in complex metagenomic analysis.
Authors: Xiaoyu Ma, Weijie Zhang, Yuanhao Gao, Han Miao, Yongjian Deng, Hao Chen
Abstract: Multimodal learning often suffers from modality imbalance, where modalities that converge faster dominate optimization while others remain undertrained. Existing approaches typically mitigate this issue by strengthening the weak modality or adjusting optimization gradients. However, such strategies mainly compensate for optimization rate discrepancies, often at the expense of the strong modality's optimization capacity, without analyzing how these discrepancies arise at the modality level. Based on theoretical insights and empirical observations, we argue that the discrepancy of learning pace arises from differences in the mapping difficulty between modality-specific feature space and the shared label space. To address this issue, we propose Balanced Multimodal Label Reshaping (BMLR), the first method that promotes multimodal balance from the label-side design. BMLR reshapes the cross-modal label space to equalize mapping difficulty across modalities, thereby facilitating modality interaction and injecting richer inter-class information into each modality. Extensive experiments across multiple architectures demonstrate that BMLR consistently improves multimodal performance and exhibits strong compatibility with diverse model designs. The source code will be released soon.
Authors: Kiril Bangachev, Guy Bresler, Yury Polyanskiy
Abstract: We investigate the Platonic Representation Hypothesis (PRH) through a tripartite statistical framework of representations: signal, bias, and noise. {1) Signal:} We propose that Platonic alignment arises from the universal relationship between objects and attributes, which is encoded linearly in representations according to the Linear Representation Hypothesis (LRH). We provide evidence that LRH helps explain PRH by extracting linear object-attribute features with sparse autoencoders and showing that these sparse representations often exhibit stronger cross-modal alignment than their dense counterparts. {2) Bias:} Models have different implicit biases due to the diverse architectures and training procedures used. We show that this difference can be partially mitigated. Centering and normalization consistently improve cross-model alignment. {3) Noise:} Finite-sample training leads to noise in representations. We provide evidence that representational noise is driven by data scarcity by revealing a strong and consistent positive correlation between word frequency and alignment in LLMs and text embedding models. Synthesizing signal, bias, and noise, we propose a statistical model that refines the Linear Representation Hypothesis and explains further phenomena related to the alignment of representations emerging from diverse modern AI architectures.
Authors: Zexin Zhuang, Yanhang Li, Zhichao Fan
Abstract: This is a planning-method note with an unpaired pilot audit. We adapt the classical paired-binary sample-size calculation (Miettinen, 1968) to quantization benchmarks, giving a conservative minimum detectable effect (MDE) bound $\delta^{*} \le (z_{1-\alpha/2}+z_{1-\beta})\sqrt{\rho_d/m}$ in the paired item count $m$ and the FP16-NF4 disagreement rate $\rho_d$. The bound turns "how reliable is my quantization claim?" into a one-line budget a benchmark designer can commit to before running. We illustrate the bound on four models and four benchmarks ($k=5$ splits of $n=100$), and add a parallel MMLU prompt-template study to put the bound's quantization-noise scale alongside the prompt-noise scale. Assuming $\rho_d=0.10$ (an unmeasured planning value), all observed NF4-FP16 deltas fall below the implied MDE, and most cross-split SDs lie within $\pm 1.5$ pp of the binomial reference $\sqrt{p(1-p)/n}$, so much of the variance reported as "benchmark unreliability" on $n=100$ subsamples is binomial sampling noise. The single borderline cell (OPT-WinoGrande, $|\Delta|=3.2$ pp) is below the implied MDE at $\rho_d=0.10$ but above it at $\rho_d=0.05$, illustrating the planning trade-off the bound makes explicit. On MMLU, prompt-template ranges of 2-10 pp meet or exceed the largest observed quantization delta (3.2 pp), so a quantization audit that does not first fix the prompt template absorbs template variance into its noise floor. We complement the bound with a five-line pre-registration template.
Authors: Dennis Thumm, Ruben Wiedemann, Ying Chen
Abstract: Extending discrete-time causal Prior-data Fitted Networks for time series to continuous time invites writing the mechanism as a stochastic differential equation (SDE) -- but if the SDE is integrated \emph{once per observation gap}, the trajectory law depends on when it is observed, and the prior remains a discrete-time Markov model in SDE clothing. We propose a precise continuity criterion -- trajectory-law invariance to the observation schedule -- together with a three-tier taxonomy (discrete; naive observation-grid integration; fine-grid integration with decoupled observation) and a construction realising the top tier on a random DAG with OU or small-MLP nonlinear drifts, irregular observation schedules, and hard / soft / time-varying interventions. A $2 \times 2$ encoder $\times$ integrator ablation, run independently on a linear and a nonlinear prior, finds fine-grid integration beats naive on 8/8 cells (sign-consistency $p < 1/256$) with the gap growing as the eval grid refines; the encoder axis is null with fine integration but time-aware-leading with naive. We release the prior and a preliminary zero-shot protocol on pharmacokinetic and physical-system data.
Authors: Ziyang Zheng, Zeju Li, Xiangyu Wen, Jianyuan Zhong, Junhua Huang, Lei Chen, Mingxuan Yuan, Qiang Xu
Abstract: Context distillation compresses contextual information into model parameters, yet existing methods often ignore how multiple distilled latent memories should be stored, retrieved, and safely activated in non-oracle settings. We formulate context distillation as a latent memory management problem. We distill each context into an independent LoRA adapter, forming a modular memory bank that enables explicit memory selection. Given a query, our framework retrieves candidate memories, routes the query to the most suitable adapter, and uses a Self-Gating mechanism to decide whether latent memory should be activated. To improve efficiency, we further introduce cache sharing to reduce management overhead during inference. Experiments show that our method substantially outperforms baselines with retrieval, while Self-Gating improves robustness by deactivate unnecessary latent memories.
Authors: Prasanth K K
Abstract: Low-Rank Adaptation (LoRA) has emerged as a widely adopted approach for adapting large language models, yet the internal representational changes induced by LoRA fine-tuning remain insufficiently understood. In this work, we investigate the geometry of LoRA-induced representations using Sparse Autoencoders (SAEs). We introduce a delta activation framework that isolates the adapter-specific contribution to the residual stream. Using Gemma-2-9B with LoRA ranks 4, 8, 16, and 32, we train adapter-specific SAEs across multiple transformer layers and compare their learned feature spaces with pretrained SAE dictionaries. We evaluate representational alignment using cosine similarity between decoder directions, principal-angle analysis of feature subspaces, and Centered Kernel Alignment (CKA) between activation representations. Across layers and ranks, we consistently observe comparatively weak geometric alignment between LoRA-induced feature dictionaries and pretrained SAE features. Adapter-specific SAEs also reconstruct delta activations more effectively than pretrained SAEs, suggesting that LoRA updates occupy partially distinct representational structure within the residual stream. Additionally, feature density increases with rank and depth, while geometric divergence remains relatively stable across ranks. These findings provide empirical evidence that LoRA fine-tuning can induce feature structures that are not fully captured by pretrained interpretability dictionaries, with implications for mechanistic interpretability, adaptation analysis, and safety auditing of fine-tuned language models.
Authors: Gabriel Moreira, Manuel Marques, Jo\~ao Paulo Costeira, Chenyan Xiong
Abstract: We introduce Spectral Guidance, a framework for controlling diffusion models by leveraging the intrinsic geometry of the generative process. As data is progressively corrupted by noise, only a small number of features remain informative for control. We characterize them as the singular functions of a conditional expectation operator and show that they can be learned via a self-supervised objective. Once recovered, this basis enables the projection of arbitrary guidance signals, such as labels, CLIP embeddings, or masks, directly onto the sampling trajectory. This approach allows for stable, high-fidelity control without retraining or denoiser backpropagation during sampling. Empirically, we improve conditional accuracy on CIFAR-10 by 37 percentage points over the strongest training-free baseline while offering $4\times$ faster sampling. Moreover, the same representations that support label and CLIP guidance also enable spatial control, such as mask-based guidance, without auxiliary models. Finally, our framework reveals a phase transition in the generative process, pinpointing the optimal time window for effective guidance.
Authors: Clement Etienam, Juntao Yang, Oleg Ovcharenko, Nick Luiken, Tsubasa Onishi, Nefeli Moridis, Issam Said
Abstract: We develop a comprehensive mathematical and computational framework for sequential surrogate modeling of three-phase black-oil reservoir dynamics using neural operators, with particular emphasis on Fourier Neural Operators (FNO) and their physics-informed variant (PINO). The application focus is the Norne benchmark reservoir, defined on a heterogeneous $46\times112\times22$ grid ($N=113,344$ cells), with a production history spanning $T=30$ timesteps covering 3298 days. Our theoretical contributions are organized around four interlocking problems: (1) functional-analytic formulation in a product-Sobolev-space setting, including well-posedness of the implicit timestep map and sharp local Lipschitz estimates; (2) covariate shift quantification, proving that the Wasserstein-2 distance grows as $W_2 \leq \varepsilon(L^n-1)/(L-1)$, with exponential population-risk discrepancy for $L>1$; (3) physics-constrained spectral stability, showing PINO training with $\lambda_R \geq \lambda^*_R$ reduces the learned Jacobian spectral radius to $\rho_F + C\lambda_R^{-1/2}$, yielding uniform-in-time rollout error $|\delta_n| \leq \varepsilon/(1-\rho)$; and (4) $K$-step TBPTT gradient analysis, deriving geometric bias decay $O(\rho^K)$, optimal window $K^ = O(\log(T/\sigma^2))$, and Adam convergence $O(1/\sqrt{t}) + O(\rho^{K^*})$. Empirical validation confirms all theoretical predictions: autoregressive PINO surrogates sustain $R^2>0.99$ (oil), $R^2>0.90$ (gas), $R^2\approx 0.80$ (pressure), and monotonically improving $R^2$ (water) across the full 3298-day horizon, trained on eight NVIDIA B200 GPUs in under one hour. A 1000-member ensemble runs in under one minute on a single B200 GPU, giving a ${\sim}10^4\times$ wall-clock speedup over the OPM finite-volume simulator.
Authors: Xin Li, Chenhan Xiao, Jonathan Cohen, Aviad Elyashar, Yang Weng, Rami Puzis
Abstract: The rapid growth of AI-driven data centers and large-scale energy storage systems is increasing the reliance of power system operation on real-time measurement data and automated decision-making. However, many existing detection methods rely on statistical or data-driven analysis of measurements and can fail when attackers exploit the same data structure to craft stealthy perturbations. To illustrate this limitation, we demonstrate a blind False Data Injection Attack (FDIA) in which an Autoencoder learns the measurement manifold and generates perturbations aligned with the Jacobian null space, thereby allowing the attack to evade both residual-based baddata detectors and time-series anomaly detectors. To mitigate data-driven FDIAs which exploit the null space, we propose a topology-informed Cycle-Space Detector (CSD) that leverages the Cycle-Space of the network to impose structural constraints that enhance null space estimation. In addition, we prove that by using the Minimum Cycle Basis (MCB), the proposed CSD achieves the optimal generalization error for attack detection. By exploiting topology-derived cycle constraints rather than relying solely on numerical null space estimation, the proposed method does not require precise line parameters and improves the separation between normal and attacked measurements. Simulation results on IEEE 14-, 30-, 57-, and 118-bus systems demonstrate that the proposed method effectively detects data-driven FDIAs under realistic measurement noise.
Authors: Youting Wang, Yuan Tang, Bowen Liu, Xuan Liu, Dingyan Shang
Abstract: For sparse, structured reinforcement-learning tasks with semantic reward-function interfaces, LLM-generated reward shaping is better framed as debugging than one-shot generation. We study PPO-trained agents using MiniGrid as core evaluation and MuJoCo as boundary stress test. Our audit finds two dominant one-shot failure modes -- reward flooding and semantic/API misunderstanding -- plus a rarer weak-shaping case. We propose diagnostic-driven iterative refinement, where training diagnostics and a failure-mode taxonomy guide targeted reward-function revision. Refinement improves DoorKey-8x8 from 2.3% to 97.6% and KeyCorridor from 31.2% to 86.7% with high seed-to-seed variance. Controls show these gains are not from retrying or extra training: metrics-only re-prompting yields large drops, while a static-vocabulary control recovers much of the gap (87.6%; 70.7%), showing the taxonomy prompt is a major mechanism and dynamic labels provide only partially isolated incremental evidence. Budget-matched and Best-of-3 comparisons separate refinement from selection and training-time effects. Component-removal tests, sensitivity analyses, and an audit against author labels provide converging evidence for the debugging interpretation while revealing calibration limits. Continuous-control results show the boundary: success-based diagnostics can misfire in dense-reward locomotion, and return-trend feedback removes one false-positive mechanism without robust gains. The low-call protocol is a cost contrast with population-based reward search, not a benchmark comparison. In four crossed-variance-design environments, point estimates suggest larger gains when LLM reward-function variance dominates but bootstrap intervals are wide. The method is bounded to sparse structured tasks with reliable interfaces under PPO; fields like event_text may help, hurt, or be neutral.
Authors: Venkat Akhil Lakkapragada
Abstract: Large language models have achieved strong reasoning capabilities, though often at the cost of massive parameter counts and expensive inference. In this work, we explore a different direction: adaptive reasoning depth in compact language models. We present CosmicFish-HRM, a compact language model built around a Hierarchical Reasoning Module (HRM) that dynamically allocates computational effort during inference. Instead of applying fixed computation to every input, the model iterates through high-level and low-level reasoning cycles and learns when to halt based on input complexity. CosmicFish-HRM combines this adaptive reasoning core with modern transformer components including Grouped Query Attention, RoPE, and SwiGLU activations. While the additional reasoning infrastructure introduces overhead at small scale, we hypothesize that this tradeoff becomes increasingly favorable as model size grows and the relative cost of the HRM core diminishes. Our results show that the model learns non-uniform reasoning behavior, allocating different numbers of reasoning steps across tasks and inputs. These findings suggest that adaptive reasoning depth may offer a promising alternative to relying solely on parameter scale for reasoning capability.
Authors: Gabriel Loaiza-Ganem, Kevin Zhang, Wei Cui, Marc T. Law, Kin Kwan Leung
Abstract: Conformal prediction (CP) and its extension, conformal risk control (CRC), are established frameworks for quantifying uncertainty in supervised machine learning through formal guarantees. However, recent breakthroughs in artificial intelligence (AI) have been driven by unsupervised generative models, such as large language models (LLMs) and image generators, which are not directly compatible with CP or CRC. In this work we introduce conformal generation (Conf-Gen), a general framework adapting CRC to generative tasks while relaxing its theoretical assumptions. Conf-Gen unifies and generalizes previous attempts to apply CP to LLMs, and extends conformal methodology to entirely new domains. We demonstrate the flexibility of Conf-Gen through some novel applications, including obtaining conformal guarantees on: image generators producing non-memorized images, conversational AI systems having asked enough clarifying questions, and the output of AI agents being correct.
Authors: Ali Shehper, Ashish Vaswani
Abstract: We study the log-alignment ratio (LAR), a measure of parameter-activation alignment, introduced in parameterization theory. We reformulate it as the overlap between a weight spectrum $p$ of the normalized squared singular values of a matrix and an activation spectrum $q$ of the normalized squared projections of inputs onto its singular directions. We show that unembedding LAR tracks the transition between memorization and generalization in two different settings by capturing the spread of $p$ and $q$ during training. In grokking, LAR predicts the effective dimension of the learned function: $k \approx n^{2(1-\text{LAR})}$, where $n$ is the input dimension of the matrix. In 3B-parameter language model pre-training, its deviation from a non-overfitting baseline tracks the generalization gap, and its rate of decline increases as overfitting approaches. LAR is computable from quantities available during the forward pass with negligible computational overhead, and requires no held-out validation data.
Authors: Antonia \v{S}ar\v{c}evi\'c, Nikolina Frid
Abstract: Recent advances in deep learning have enabled increasingly accurate electroencephalography (EEG)-based classification of Major Depressive Disorder (MDD), but the decision-making processes of high-capacity models remain difficult to interpret. This study investigates multiple post-hoc explainability methods applied to an InceptionTime architecture trained for EEG-based MDD detection. The analysis includes Shapley-based, gradient-based, and perturbation-based attribution approaches: DeepSHAP, Integrated Gradients, GradCAM, Occlusion, and Permutation Feature Importance. Explainability analysis was performed within a subject-level stratified 5-fold cross-validation framework using global attribution aggregation across EEG segments and subjects. The evaluated methods revealed partially convergent attribution patterns, with recurring emphasis on frontal, temporal, and posterior EEG regions, particularly in the right hemisphere. Quantitative comparison demonstrated substantial agreement between gradient- and perturbation-based approaches, while DeepSHAP produced comparatively distinct attribution distributions. At the same time, variability between explainability methods highlighted the influence of methodological assumptions on the resulting explanations. Overall, the results suggest that different post-hoc explainability approaches capture partially overlapping relevance structures in EEG-based deep learning models for depression detection. Although the observed attribution patterns are broadly consistent with several previous EEG studies of MDD, the analysis should be interpreted as exploratory rather than evidence of definitive neurophysiological biomarkers or clinical applicability. The study highlights both the usefulness and limitations of post-hoc explainability for interpreting black-box EEG classifiers in psychiatric applications.
Authors: Jose Marie Antonio Mi\~noza, Erika Fille T. Legara, Christopher P. Monterola
Abstract: In this paper, training a neural network is identified, exactly, as a search through Hamilton--Jacobi initial-value problems: each gradient step selects the initial data of a viscous Hamilton--Jacobi equation whose Hopf--Cole propagator best fits the observations; at inference, the input is the spatial point at which that solution is evaluated and the initial condition is already encoded in the weights. The correspondence is exact for log-sum-exp layers and structural for broader architectures: residual networks, transformers, and recurrent architectures (RNNs, LSTMs, SSMs) each discretize the same class of Hamilton--Jacobi equations, with architecture-dependent Hamiltonian and viscosity. A single deformation parameter $\varepsilon$ unifies all four perspectives (network, tropical algebra, viscous PDE, convex optimization) in a commutative diagram closed under Lipschitz conditions. Quantitative consequences include: the minimax optimal generalization rate $O(n^{-1/(d+2)})$ for fixed $t$; adversarial robustness controlled by $\varepsilon$; backpropagation as the co-state equation of the Hamiltonian system for residual networks (Pontryagin Maximum Principle); scaling exponents consistent with data intrinsic dimension via PDE quadrature; and a closed-form $O(N)$ influence function (softmax attribution weights $\pi_j$) whose entropy landscape undergoes fold bifurcations as $\varepsilon$ increases, each merging attribution basins.
Authors: Jiyao Wang, Peiyu Duan, Nicha C. Dvornek, Lawrence H. Staib, Denis Sukhodolsky, Pamela Ventola, James S. Duncan
Abstract: Functional magnetic resonance imaging (fMRI) is a powerful tool for investigating human brain function. However, the high cost of data acquisition and the inherent subjectivity of psychiatric rating scales often lead to datasets with small sample sizes and variable label quality, especially when targeting a specific neurological condition. Combined with the inherently high dimensionality of fMRI data, these limitations substantially increase the risk of model overfitting. Recent years have seen growing interest in developing fMRI foundation models by combining multiple datasets; however, the computational resources needed for pretraining and fine-tuning are often prohibitive. We show that a lightweight self-supervised framework yields representations that generalize across diverse downstream tasks, outperforming fully supervised baselines and approaching the performance of large-scale models. We introduce BrainSimSiam, a data-efficient self-supervised representation learning framework that leverages positive-only data pairs to learn robust and generalizable features. We demonstrate that the learned representations achieve strong performance across multiple downstream classification and regression tasks, highlighting the potential of BrainSimSiam for data-limited neuroimaging applications.
Authors: Nishal Thomas, Noel Thomas
Abstract: A paraphrase-quality audit of MathCheck (ICLR 2025) detected 4 semantically incorrect paraphrases in 129 groups (3.1%); removing them drops GPT-4o from rank 2 to rank 4 and elevates Claude Haiku and DeepSeek V3 above it; these ranking changes are invisible to any single-model evaluation. Cross-model unanimity found these errors automatically (>= 3/4 models for MathCheck; >= 6/9 for our primary evaluation) for under $10; in our own dataset the same protocol found that 47% of auto-generated connective-variation paraphrases were semantically incorrect. That flaw compounds a deeper measurement gap: Claude Haiku 4.5 achieves 86% accuracy yet SCR=50%, meaning half its theorems are answered differently under semantically equivalent restatements, while aggregate accuracy across 9 models spans only 86-96% yet Semantic Consistency Rates (SCR) span 50-82% -- a 32-point gap invisible to standard benchmarks. Formally, for any target ranking over 9 frontier models there exists a weighting over paraphrase families that realizes it (No-Free-Benchmark corollary), because no model Pareto-dominates all families -- so benchmark designers who select families are implicitly choosing which model wins. FormInv supplies the audit protocol (replicated on external benchmarks at 100% recall), SCR and per-theorem Cochran's Q as primary invariance measures evaluated on 9 models across 366-811 items (on Lean4-verified theorems), and FormInvSelector for regime-aware model selection.
Authors: Yuchen Hou, Yongshan Chen, Zhuowen Zou, Calvin Yeung, Mohsen Imani, Tian Lan, Mahdi Imani
Abstract: Federated reinforcement learning enables decentralized agents to collaboratively improve policies or value estimates without exchanging raw trajectories. However, FedAvg-style parameter averaging is not function-space consistent: when clients use heterogeneous encoders or even identical nonlinear networks, averaged parameters need not correspond to the weighted average of client value functions in any common function space. We propose FedQHD, a federated Q-learning method using hyperdimensional (random-feature) state encoders with a linear readout, so that Q-functions are nonlinear in state yet linear in trainable parameters. This linear structure enables closed-form aggregation. With a shared encoder, the function-space consensus update coincides exactly with weighted averaging of local readout matrices. With heterogeneous encoders, the server constructs a global teacher by averaging client Q-values on a shared anchor-state set, and each client compiles this teacher into its local representation via a single ridge projection. We formalize the federation gap -- the error incurred when compiling a federated teacher into a heterogeneous client representation -- relative to a client-specific oracle projection. We show that this gap decomposes into subspace misalignment, anchor-set conditioning, and regularization bias. We further identify the anchor-to-dimension ratio $m \geq D_i$ as the well-conditioned regime in which the gap reduces to a multiple of the encoder heterogeneity floor. On four continuous-state, discrete-action control benchmarks, FedQHD matches or outperforms FedAvg-style baselines and distillation-based alternatives while requiring substantially less computation, and the empirical dependence of the federation gap on encoder dimension matches our theoretical analysis.
Authors: Jintao Li, Yong-Yi Wang, Zheng-An Wang, Heng Fan
Abstract: Diffusion-based neural solvers for combinatorial optimization repeatedly re-evaluate dense edge/factor interactions, making inference expensive in wall-clock time and often memory-bound at scale. Inspired by the computational methodologies of many-body physics, we introduce LoRe, a training-free, inference-time drop-in wrapper that enforces per-step interaction-evaluation budgeting: at each iteration, it evaluates only a fixed fraction of interactions by dynamically routing computation to high-conflict or high-uncertainty interactions, instead of using a fixed sparsification (e.g., static kNN graphs or static masks). Under fully inclusive end-to-end wall-clock accounting, LoRe substantially improves scalability on the Maximum Independent Set (MIS) problem, extending feasible inference more than $3\times$ beyond the baseline's out-of-memory limit, delivering a $\sim 8\times$ speedup and a $\sim 12\times$ peak-memory reduction, with solution quality preserved in this regime. Demonstrating cross-task generality on the large-scale Traveling Salesperson Problem (TSP) and zero-shot robustness to topology shifts, LoRe achieves a $\sim 15\times$ speedup at $n=1000$ with a $44\times$ memory reduction and competitive tour quality.
Authors: Zixuan Song, Uwe Mueller, Dimitris V. Manatakis
Abstract: Driving a system from one state to another through targeted interventions is a fundamental challenge in science, yet most predictive models offer limited mechanistic insight and no principled framework for decision-making. Here we present COAST (Causally Optimal Actions for State Transitions), a causal-intelligence approach for the in-silico design of constrained interventions that induce user-defined state transitions. Given data characterizing source and target states, COAST learns context-specific causal graphs and structural causal models, attributes observed distributional shifts to mechanism-level causal drivers, and introduces a novel constraint-aware multi-objective optimization formulation that balances transition efficacy, intervention complexity, and target-state stability. The approach is modular and domain-agnostic, integrating feature selection, causal discovery, causal modeling, and intervention identification and evaluation through interchangeable components. Across synthetic benchmarks and real biological datasets, COAST recovers key causal drivers and identifies robust single- and multi-target intervention strategies that achieve desired state transitions, accompanied by transparent mechanistic rationales to guide experimental validation.
Authors: Matt Gorbett, Hossein Shirazi
Abstract: Post-training large language models with reinforcement learning is bottlenecked by the reward signal. Existing approaches require either ground-truth verifiable rewards, restricting training to domains with automatic correctness checks (e.g., mathematics, code execution), or human preference labels, which are expensive to collect and prone to reward hacking. Recent label-free methods replace ground-truth verifiers with self-referential signals like majority voting or token entropy over a model's own outputs, but risk reinforcing a model's own errors. In this work we propose Cross-Model Entropy (CME), the mean log-likelihood of a generator's response under a separate verifier model, as a label-free reward signal for RL post-training. CME is continuous, training-free, and grounded in the principle that responses a verifier finds unsurprising are likely correct or high quality. Because the verifier is independent of the generator, the signal cannot be gamed through self-consistency. We integrate CME into GRPO with no other changes to the training loop, extending label-free RL to open-ended instruction following -- a regime where self-referential signals are inapplicable or poorly suited. On open-ended instruction following (UltraFeedback prompts, evaluated on AlpacaEval 2.0), CME rewards beat the untrained base in head-to-head LLM-as-Judge comparisons across four model families (Qwen, Llama, Gemma, OLMo) and three training regimes (pretrained, SFT, and instruction-tuned), with tie-adjusted win rates ranging from 52.5% to 71.4%. Code will be released upon publication.
Authors: Feng Liu, Achira Boonrath, Gishnu Madhu, Eleonora M. Botta, Souma Chowdhury
Abstract: Active tether-net systems are a promising solution for capturing large non-cooperative targets, such as space debris, by deploying a flexible net manipulated by maneuverable units (MUs). However, concurrent systematic explorations of design and control choices of the tether-net system to understand its full potential remain limited, partly due to the complex, constrained, nonlinear optimization problem that it presents -- one that involves a mixture of continuous, integer and categorical variables, with the latter two arising from net connectivity and component choices, respectively. Classical binary encoding methods are often ineffective for solving highly nonlinear and multimodal Mixed Combinatorial Nonlinear Programmings (MCNLPs) in engineering design, while integer coding approaches can introduce spurious relations among combinations. Given the graph-structured characteristics of the combinatorial space, this paper adopts and extends a new graph-learning-aided optimization approach to solve this MCNLP problem. Here, a Graph Neural Network (GNN) is trained to score (as output) and thereof recommend candidate combinations represented as nodes in a graph, with the continuous variable vector portion of a candidate design given as input. As a result, the MCNLP optimization reduces to an NLP, which can be solved using standard solvers. While this reduction approach is agnostic to the choice of the NLP solver, here a state-of-the-art Particle Swarm Optimization (PSO) algorithm with gradient-based fine-tuning is used as the solver. Demonstrated on the problem of concurrently designing the morphology of the net, choice of mass and thrusters in the MUs and aiming points used by the controller of the tether-net system, the GNN-based recommender is shown to provide significantly faster convergence to similar optimal solutions, compared to direct solution of the MCNLP problem.
Authors: Yuxiao Yang, Weitong Zhang
Abstract: Conditioned Sequence Models (CSMs) learn policies by treating return-to-go (RTG) as a control signal. However, existing CSMs often treat the RTGs as simple numerical inputs rather than aligning them with the performance of their policies. In this paper, we propose Q-ALIGN DT, a framework that enforces this alignment by ensuring the $Q$-value of the output policy is consistent with the input RTG. By leveraging a $Q$ function to provide dense guidance to CSMs and further fine-tuning it using an RTG-perturbation technique with the CSM, our method ensures that higher RTGs are consistently mapped to trajectories with higher expected returns. Theoretically, we show that Q-ALIGN DT can efficiently learn the desired policy and output a near-optimal one when the RTG is sufficiently high. Empirically, we demonstrate through extensive experiments that Q-ALIGN DT achieves superior controllability and performance across the D4RL benchmark. Remarkably, our model effectively learns a structured family of policies that maintains precise alignment and generalizes to tasks like velocity-tracking where prior methods fail.
Authors: Christoph Dann, Yishay Mansour, Mehryar Mohri
Abstract: Model-based reinforcement learning (MBRL) agents typically learn world models by minimizing predictive loss. However, powerful RL optimizers inevitably exploit minor model inaccuracies, leading to simulator exploitation and a reality gap where policies succeed in simulation but fail in the real world. We propose that the objective for learning simulators should be strategic robustness rather than predictive accuracy, and formulate this as a zero-sum minimax game between a model player and an adversarial policy player. We provide a comprehensive theoretical analysis: (1) an online learning guarantee showing the game is learnable with sublinear regret bounds; (2) a tractable critic-based simplification bounding the global policy-value gap by the local critic's loss; and (3) an Error-MDP duality, proving that finding the worst-case policy is formally dual to a standard RL problem where the reward is the one-step critic error. This duality yields a provably convergent active data selection algorithm. Experiments on continuous control tasks demonstrate that our approach reduces prediction error in strategically important regions by $1.5$-$2.2\times$ and enables policies trained purely in simulation to match near-optimal real-world performance.
Authors: Yiyan (Edgar), Liang, Sifei Liu, Weitong Zhang
Abstract: Score-based and flow-based generative models exhibit remarkable expressive capacity in capturing complex distributions, and have been extensively deployed in tasks ranging from image generation to reinforcement learning. Nevertheless, these models suffer from prolonged inference latency, which imposes a significant computational bottleneck in RL with iterative sampling. To overcome this limitation, we propose a new framework named Moment Matching Q-Learning (MoMa QL), which utilizes a technique from statistical hypothesis testing known as maximum mean discrepancy (MMD) that intend to match all orders of statistics between the original and target distribution. By enforcing strong regularization on all moment statistics, this algorithm guarantees distribution-level convergence for conditional score function and remains stable under various hyperparameters. Empirically, we show that our method MoMa QL is more computationally efficient with a comparable if not competitive performance in various D4RL tasks. Remarkably, by accelerating the action sampling process for flow-based policies, MoMa QL demonstrates superior performance in offline-to-online RL tasks because of faster and stronger adaptability for online interactive finetuning.
Authors: Damy M. F. Ha, Tanja Alderliesten, Peter A. N. Bosman
Abstract: Bayesian Networks (BNs) are of interest from an explainable AI viewpoint, offering transparent probabilistic models for decision support. Baymex is a recently introduced multi-objective evolutionary algorithm for learning discretized BNs, enabling experts to trade-off different objectives of interest, such as likelihood, model complexity, and prior beliefs. While Baymex has been shown to outperform state-of-the-art BN learning approaches, Baymex still 1) requires a lot of computation time and 2) has only been evaluated on synthetic data. To improve scalability, we introduce a parallelization strategy as well as a mechanism that enables adaptively steering optimization toward networks that overfit less. We furthermore reconfigure Baymex to train a BN classifier through multi-objective optimization of cross-entropy loss and the BIC complexity term so as to evaluate its performance on real-world clinical classification tasks. Besides observing speedups up to over 54 times on a 16-core CPU, comparisons against clinically familiar baselines (decision trees, logistic regression, naive Bayes, and random forests) on two open-source (RADCURE and SUPPORT) and one in-house dataset, show that Baymex obtains statistically similar or better predictive performance while producing compact, clinically inspectable BNs. Importantly, Baymex finds multiple plausible BN classifiers that contain predictors consistent with established clinical factors.
Authors: Ruoyu Hu, Dahai Yu, Feng Bao, Guang Wang, Guannan Zhang
Abstract: Accurate estimation and forecasting of energy consumption are important for power-system operation, planning, and demand-side management. In practice, however, complete and timely measurements may not always be available, and the observed data can be partial, noisy, or delayed. This motivates the use of learned forecasting models for predicting the evolving consumption state, together with data assimilation methods for sequential forecast correction. In this work, we study a high-dimensional data assimilation problem for real energy-consumption data. \modeltext{The forward prediction is supplied by a pretrained black-box spatio-temporal forecasting model, which is treated as the state propagator in the filtering procedure.} We employ the Ensemble Score Filter (EnSF) to assimilate partial and noisy observations and to correct the forecast trajectory over time. The EnSF uses score-based diffusion models to approximate filtering distributions and avoids retraining neural-network score models during assimilation by using a closed-form score representation and Monte Carlo approximation. Numerical experiments demonstrate that open-loop propagation of the learned forecasting model can become unreliable over long horizons, while EnSF-based correction substantially improves state estimation. Comparisons with the Ensemble Kalman Filter (EnKF) further show that EnSF provides stronger correction under the nonlinear observation setting considered in this work.
Authors: Karim Galliamov, Rochelle Choenni, Ivan Titov
Abstract: LLMs encode both general capabilities and domain-specific knowledge in a single set of parameters. We ask whether this capacity can be reorganized: keeping broadly useful computation in a shared backbone, while moving specialized knowledge into external memory modules. We propose \emph{knowledge offloading} (KOFF), a framework for decomposing a pretrained LLM into a sparse shared backbone and domain-specific memories. Starting from a frozen base model, we jointly learn a structured pruning mask and lightweight recovery modules, implemented as LoRA adapters and learned key-value caches. Across Llama and Qwen models from 3B to 8B, we find that non-trivial capacity can be moved out of the shared backbone without a large loss in model ability. At around 12\% global sparsity, KOFF preserves much of the unpruned model's performance, while pruning the same frozen model without memories degrades sharply. Ablations show that LoRA and learned KV memories are complementary, and specialization analyses suggest that the learned decomposition is meaningful: language-specific neurons are preferentially removed while language-general neurons largely remain in the backbone. These results suggest that knowledge can be reallocated between a shared core and swappable external memories.
Authors: Xinyu Liu, Darryl Cherian Jacob, Yang Zhou, Jindong Wang, Pan He
Abstract: Recent reinforcement learning (RL) post-training approaches primarily optimize the final output policy using sparse outcome-level rewards, while largely overlooking predictive signals encoded in intermediate representations. In this paper, we introduce a new paradigm called on-policy internal self-distillation and propose the OISD framework, which improves reasoning by transferring on-policy predictive signals from the final layer to intermediate representations. During rollout and Group Relative Policy Optimization (GRPO) optimization, the final layer acts as both the policy and a detached internal teacher for selected intermediate layers, which are guided to align with it through two complementary mechanisms: logit alignment, which transfers high-level reasoning behaviors (how to think), and attention alignment, which enforces consistent attention patterns (where to look) from the final layer to the selected intermediate layer, both without requiring external privileged information. Our OISD, together with GRPO, employs signed advantage-weighted Jensen--Shannon alignment to distill informative intermediate representations while preserving policy consistency under a unified acting policy. Experimental results demonstrate the effectiveness of OISD, with substantial and consistent improvements over strong reasoning RL baselines across four mathematical reasoning tasks. The code will be released at https://github.com/THE-MALT-LAB/OISD
Authors: Bethan Evans, Benjamin Etheridge, Stephen Roberts, Jared Tanner
Abstract: Model merging combines fine-tuned checkpoints into a single multi-task model without retraining. Existing methods - such as task arithmetic, model soups, TIES, and DARE - are computationally efficient and empirically successful, but rely on heuristic design choices and lack formal optimality guarantees. We show that merging can be formulated as a convex quadratic programme over residual updates, yielding weights that minimise a squared-output calibration objective using calibration inputs and fine-tuned model outputs, and subsuming existing methods as special cases. Our framework yields a closed-form diagnostic - the fraction of residual energy captured by a chosen basis - that predicts downstream merge quality using only the calibration set. Empirically, the QP matches or outperforms existing methods in the single-layer setting, and we characterise when the optimal basis provides significant gains over the cheaper diagonal QP. We extend to multi-layer merging via a sequential layer-wise algorithm and demonstrate consistent gains across language and vision benchmarks.
Authors: Yujia Guo, Mikhail Kabeshov, Tat Hong Duong Le, Samuel Genheden, Marco V. Mijangos, Varvara Voinarvoska, Giulia Bergonzini, Ola Engkvist, Samuel Kaski
Abstract: Selecting efficient multi-step synthetic routes is a central challenge in organic synthesis, particularly in medicinal and process chemistry, where route choice directly impacts feasibility, cost, and development efficiency. Data-driven assessment systems often oversimplify the multi-objective nature of synthesis design and rely on proxy datasets, such as patent routes, rather than universally grounded criteria. To address this, we introduce an expert-augmented, data-driven scoring framework that integrates machine learning with chemists' domain knowledge for both numerical and explainable route assessment. A DeepSets-based model is trained using tree edit distance between reference and machine-generated routes, and then fine-tuned with expert evaluations to produce both quantitative scores and interpretable qualitative categories: Good, Plausible, and Bad. The resulting system achieves a Spearman correlation coefficient of 0.78 and a Pearson correlation of 0.77 for category assessment prediction, and 60.2% top-1 ranking accuracy for score prediction, substantially outperforming the previous baseline of 17.5%.
Authors: Shreyas Fadnavis, Praitayini Kanakaraj, Felix Wyss
Abstract: A linear probe can decode a representation almost perfectly and yet be completely irrelevant to how the model uses it. On calendar-date duration reasoning in language models, a $\sin$/$\cos$ probe recovers day-of-year from a layer's activations, yet ablating its direction has no effect on the model's answers -- while ablating a four-dimensional subspace found by Distributed Alignment Search (DAS) at the same layer collapses performance entirely. We measure the angle between these two subspaces -- the \emph{readout-mediator angle} -- and find it indistinguishable from the angle between two random subspaces (the Haar-uniform null), meaning the probe has learned a direction orthogonal to the model's actual computation. Reverse-engineering the circuit reveals why: attention heads route month-grained context through learned QK offsets at ${\pm}30$ and ${\pm}61$ days, and MLPs then convert \emph{when} (absolute date) into \emph{how long} (duration) -- all downstream of the causal subspace the probe never touches. Sparse-autoencoder decomposition confirms the split: probe-aligned and DAS-aligned features encode semantically disjoint concepts with negligible causal overlap. The dissociation replicates across four scales ($1.5$-$9\,$B) and two model families, with preliminary evidence on two further domains (spatial displacement, symbolic arithmetic), suggesting that readout-mediator orthogonality is a general failure mode of probe-based interpretability. This directly undermines proposals to deploy probes as runtime safety monitors: the probe can report high confidence on a direction the model has silently abandoned.
Authors: Andrei Panferov, Davit Melikidze, Martin Jaggi, Dan Alistarh
Abstract: The wide adoption of LLMs has led to their use in great variety of applications and scenarios, such as chatbot assistants and data annotation, creating the need for the models to satisfy certain budget and hardware constraints. This has led to the trend of LLMs being released in batches consisting of similar models of various sizes for the family of models to adhere to as wide of a range of constraints as possible. In this paper, we validate distillation and quantization as a cost-effective way to expand model families to new sizes and hardware formats. Based on the open-recipe Apertus 8B LLM, we produce Apertus-v1.1 - a distilled family of models with up to 4B parameters trained on 1.7T permissive license tokens. We demonstrate cost-efficiency and strong accuracy performance of our approach for covering large ranges of hardware and systems requirements.
Authors: Tommaso Cesari, Roberto Colomboni
Abstract: We study stochastic decision-theoretic online learning with full information and event-level pure differential privacy. A COLT open problem of Hu and Mehta asks to determine the optimal gap-dependent regret rate for stochastic decision-theoretic online learning under pure event-level differential privacy. For $K$ actions, losses in $[0,1]$, and a unique best action separated from the second-best action by gap $\Delta_{\min}$, the known lower bound is of order $ \frac{\log K}{\min\{\Delta_{\min},\varepsilon\}}, $ or equivalently, up to universal constants, of order \[ \frac{\log K}{\Delta_{\min}}+\frac{\log K}{\varepsilon}. \] We give a horizon-free pure-DP algorithm and prove the explicit regret bound \[ \operatorname{Reg}_T \le 1000 \cdot \left(\frac{\log K}{\Delta_{\min}}+\frac{\log K}{\varepsilon}\right) \] for every horizon $T$. The numerical constant is not optimized. The algorithm partitions time into blocks of exponentially increasing size, plays a single action throughout each block, and chooses the next action by an exponential mechanism applied to a data-independent random prefix of the previous block. The random prefix converts block regret into a sum, over all prefix lengths, of softmax selection errors. A single entropy-potential argument controls all privacy-dominated large-gap actions at cost $\log K/\varepsilon$.
Authors: Mohua Das, Pierfrancesco Beneventano, Shibshankar Dey, Gareth H. McKinkey, Tomaso Poggio
Abstract: Randomly initialized neural networks induce a prior over functions, but the predictor used in practice is produced only after training. We ask how much of this initial bias survives the training pipeline. To make the question measurable, we introduce initialization memory: the dependence of the validation-selected predictor on the scale of the random initialization. We perform controlled CIFAR-10 experiments on ResNets where initialization memory already sharply separates training regimes. Low-learning-rate SGD can interpolate while still remembering its initialization: on ResNet-9 with batch size $b=128$, test accuracy varies by $26.5$ percentage points across initialization scales despite $\ge99.5\%$ training accuracy. This is not undertraining: extending the same low-learning-rate regime to $5{,}000$ epochs leaves the spread essentially unchanged. In contrast, Adam-family methods largely erase the dependence. SGD can also be made to forget when larger learning rates are paired with explicit $L_2$ norm control. We interpret these findings in terms of the time scale of forgetting: gradient-flow-like dynamics can preserve initialization memory, whereas stochastic finite-step effects, explicit norm decay, and adaptive preconditioning erase it on scales governed by the size of explicit or implicit regularization. The practical inductive bias of a trained network is therefore not the architectural prior alone, but the architectural prior after being filtered by the forgetting dynamics of the training pipeline; and the same regularizers that improve generalization are precisely those that erase memory of initialization.
Authors: Yuxin Wang, Yuanzhe Hu, Xiaokun Zhong, Xiaopeng Wang, Haiquan Lu, Tianyu Pang, Michael W. Mahoney, Yujun Yan, Pu Ren, Yaoqing Yang
Abstract: Neural networks trained under different hyperparameter settings can fall into distinct training "regimes," with consistent behavior within regimes and qualitative differences across regimes. In this paper, we study such multi-regime behavior in scientific machine learning (SciML) models through a regime-aware diagnostic framework that jointly analyzes performance, training dynamics, and loss-landscape geometry. We identify three key findings: (i) a consistent three-regime structure emerges across many standard SciML models, different constraint enforcements, and various optimizer designs; (ii) optimization effectiveness is regime-specific, with no single method performing well across all regimes; and (iii) SciML models can exhibit fine-grained failure modes that can challenge conventional interpretations of standard loss-landscape metrics. Our results provide an approach to establish a unified, task-oblivious perspective on failure modes in SciML and to inform regime-aware guidance for improving robustness. We validate these findings across widely-used SciML models, including physics-informed neural networks, neural operators, and neural ordinary differential equations, on benchmarks spanning representative ordinary and partial differential equations.
Authors: Haoxiang Jiang, Zihan Dong, Tianci Liu, Wanying Wang, Ran Xu, Tony Yu, Linjun Zhang, Haoyu Wang
Abstract: Pointwise reward modeling offers critical signals for LLM post-training, yet struggles with absolute scoring in subjective, non-verifiable settings. Rubric-based methods address this by decomposing evaluation into explicit criteria, but existing approaches typically depend on frontier LLMs and suffer from ties caused by hard Boolean aggregation. We present RUBRIC-ARROW, an alternating framework that jointly trains a rubric generator and a rubric-conditioned judge, with its RL stage using only pairwise preference data. Our method couples a probability-based scoring rule that reduces ties with phase-specific preference-based rewards and an alternating GRPO scheme that together train the pointwise evaluator. Extensive experiments show that RUBRIC-ARROW achieves competitive reward-modeling accuracy and yields consistent gains for downstream policy post-training.
Authors: Yifei Zuo, Dhruv Pai, Zhichen Zeng, Alec Dewulf, Shuming Hu, Zhaoran Wang
Abstract: Large Language Models (LLMs) have become the central paradigm in artificial intelligence, yet the core computational primitive of attention has remained structurally unchanged. Local Linear Attention (LLA) is an attention mechanism derived from nonparametric statistics in the test-time regression framework. In contrast to prior research on efficient attention variants, LLA upgrades the local constant estimate in softmax attention to a local linear estimate, yielding provably superior bias-variance tradeoffs for associative memory. However, LLA has not been scaled in LLM pretraining due to computational and numerical stability concerns. We introduce Parallax, a parameterized Local Linear Attention that is scalable for LLMs. Parallax eliminates the numerical solver in LLA and learns an extra query-like projector that probes the KV covariance. We place Parallax within a family of attention mechanisms connected by the bandwidth, the probe construction and the affine structure. We propose a hardware-aware algorithm that increases the arithmetic intensity over FlashAttention, shifting attention into a more compute bound regime. Our prototype decode kernel matches or outperforms FlashAttention 2/3 across diverse batch sizes and context lengths. We pretrain Parallax at 0.6B and 1.7B scales and find consistent perplexity improvements throughout pretraining with gains that transfer to downstream benchmarks. The advantage persists under both parameter-matched and compute-matched controls, demonstrating a Pareto improvement. We perform careful pretraining ablations and identify a novel phenomenon whereby Muon unlocks the capacity of Parallax. To our knowledge, this is the first empirical demonstration of strong architecture-optimizer codesign for attention mechanisms in the architecture research literature.
Authors: Gabrielle Cohn, Rohan Gumaste, Minh Hoang, Vihan Lakshman
Abstract: Protein homology search underlies function annotation, structure prediction, and evolutionary analysis, but remains challenging in the "twilight zone," where global sequence similarity is weak and classical alignment methods lose sensitivity. Protein language models provide context-aware representations that could improve alignment sensitivity in this regime. However, prior protein embedding-based retrieval pipelines often pool these representations into a single vector, potentially obscuring local motifs, domains, or conserved residues that reveal remote homology. We introduce ProtoCol, a model which represents proteins as sets of residue embeddings and uses ColBERT-style late interaction to test whether residue-level comparison improves homolog retrieval. ProtoCol encodes proteins independently, keeps candidate representations pre-computable, and scores candidates with MaxSim over residue embeddings. On SCOPe superfamily and Pfam clan benchmarks, ProtoCol outperforms sequence-composition, alignment-based, pooled PLM, and trained single-vector baselines, supporting late interaction as an effective retrieval layer for remote homology search.
Authors: James Sargant, Seyedeh Ava Razi Razavi, Renata Dividino, Sheridan Houghten
Abstract: Generating realistic graph-structured data is challenging due to discrete connectivity, varying graph sizes, and class-specific structural patterns. Recent Generative Adversarial Networks (GAN)-based graph generation methods improve edge modelling by learning connectivity and matching class-specific density distributions. However these models still exhibit noticeable deviations such as in degree and spectral distribution when compared to real graphs, indicating that important structural properties are not fully preserved. This work aims to reduce these deviations by refining the graphs produced by an existing GAN-based graph generator framework with a Genetic Algorithm (GA). In the GAN framework, the generator produces both node features and connectivity patterns, while a GNN-based critic evaluates graph realism and class consistency to ensure global structural and class alignment. Building on this foundation, we apply a GA to refine the edges of generated graphs. The refinement process guides synthetic graphs toward closer agreement with real data, while preserving diversity and novelty. Experimental results show that the GA refinement consistently lowers combined Maximum Mean Discrepancy (MMD) compared to the base model, leading to graphs that more closely match real structural patterns. This demonstrates that evolutionary refinement is an effective and flexible way to correct residual structural deviations in GAN-based graph generators, improving their suitability for realistic graph synthesis and data augmentation.
Authors: Parsa Gooya, Reinel Sospedra-Alfonso
Abstract: Seasonal climate predictions support planning and risk management by offering early information of the most likely-to-occur climate conditions in the coming months, and associated uncertainties. Ensemble forecasts enable this by simulating many plausible outcomes, allowing predictions to be expressed as usable probabilities. Large ensembles and high-resolution forecasts strengthen this guidance by better sampling uncertainty and capturing finer-scale processes but come with significant computational cost. Moreover, forecast ensembles drift and exhibit systematic biases and spatio-temporal errors that grow with lead time, requiring careful post-processing and calibration. A probabilistic post-processing framework based on conditional Variational Autoencoders (cVAEs) was developed at the Canadian Center for Climate Modeling and Analysis to generate large ensembles of bias adjusted seasonal predictions of Arctic sea ice. The generative model was designed to learn the observational distribution conditioned on the biased model prediction. This enables generation of arbitrarily large ensembles of well-calibrated, bias corrected forecasts with improved skill. Here, we extend this framework to address the loss of fine-scale energy and the characteristic blurriness in predictions, a known limitation of standard cVAEs. Specifically, we employ a generator in place of the Gaussian parametrized decoder in the cVAE and use Continuous Ranked Probability Score in the objective function instead of the Mean Square Error. We further use a higher resolution target dataset compared to the raw forecast. We show that the adjusted forecasts are better calibrated, more consistent with the observational distribution, and exhibit smaller errors than benchmark predictions, while also enhancing the resolution of the raw forecasts and improving sharpness and spectral power relative to the standard cVAE.
Authors: Abhijit Chakrabroty, Suddhasvatta Das, Kevin A. Gary, Yash Shah
Abstract: As machine learning(ML) systems evolve to continual adaptation, each re-training cycle uses compute, annotation, and energy. We introduce TIMEGATE, a policy layer managing adaptation by budgeting time, labeling, training, and evaluation. TIMEGATE emits a metric-availability signal M for partial vs. full-evaluation decisions. We validate: (i) labeling outperforms training by 2.3x on Adult tabular; (ii) it transfers to LLaMA-3.1-8B + QLoRA on SST-2 (accuracy 0.80 to 0.96; M =1 in 35/36 runs); (iii) M is informative, 28-cell sensitivity shows M drops to 0.81 at tight thresholds; (iv) 100-cycle simulation achieves 66% evaluation-compute savings with no silent mis-promotions; (v) 10%-slice evaluation on LLaMA uses 89% less wall-clock and energy on a single H200 (ratios agree to 0.2%).
Authors: Evgeny S. Saveliev, Samuel Holt, Nabeel Seedat, David L. Bentley, Jim Weatherall, Mihaela van der Schaar
Abstract: Large Language Models (LLMs) offer a promising avenue for scientific discovery, yet their application to symbolic regression is often constrained by inefficient search strategies and coarse feedback signals. Current methods typically guide LLMs using scalar metrics (e.g., global Mean Squared Error), which fail to identify which components of a proposed equation are driving performance or causing error. We introduce \textit{Influence-Guided Symbolic Regression} (IGSR), a method that frames equation discovery as an iterative two-step process combining diverse term generation with rigorous selection: an LLM generates candidate basis functions $\psi_j(\mathbf{x})$ for a linear model, which are then evaluated using granular influence scores $\Delta_j$. These scores quantify each term's marginal contribution to generalization accuracy, enabling an influence-guided pruning process that systematically refines the model structure. Integrating this mechanism into a Monte Carlo Tree Search (MCTS) enables navigating the combinatorial search space while balancing exploration of novel functional forms with exploitation of high-influence components. We demonstrate IGSR's effectiveness on a diverse suite of benchmarks, including LLM-SRBench, pharmacological PKPD models, an epidemiological simulation, and real-world genomic data. Notably, we validate the framework's capacity for genuine discovery in a case study using a high-dimensional biological dataset, in which IGSR identified a novel relationship between DNA methylation and RNA Polymerase II pausing; a hypothesis that was subsequently supported via wet-lab experimentation.
Authors: Mayug Maniparambil, Arjun Karuvally, Terrence Sejnowski, Fergal Reid
Abstract: Reinforcement learning using verifiable rewards (RLVR) improves LLM reasoning, but the conditions under which it transfers across domains -- and why it does so -- remain under-explored. We study cross-domain transfer in a 7B model whose SFT and RL post-training stages use only constraint-satisfaction puzzles, with no mathematics problems in the post-training data. To analyze how transfer emerges, we introduce a reasoning primitive-level framework that combines a 9-class span classifier with motif extraction, allowing us to segment chain-of-thought traces into primitive motifs and track their evolution across training stages and domains. We find that puzzle SFT induces a reasoning-primitive vocabulary, yielding a $+7$pp \texttt{pass@32} gain on OlymMATH-Hard. Vanilla GSPO then composes these primitives into longer compute-verify chains, adding a further $+6$pp. However, this RL stage also suppresses exploratory primitives such as \textit{hypothesize} and \textit{backtrack}. To address this, we introduce a novelty bonus that rewards diverse correct rollouts, using perplexity under the reference model as a signal. This restores recovery primitives during RL and adds a further $+7$pp \texttt{pass@32} relative to vanilla GSPO. Finally, the end-to-end recipe raises the hard-math capability ceiling from $16.0\%$ at the OLMo3-7B-Instruct-SFT base to $36.0\%$, without adding any mathematics problems during the SFT or RL stages.
Authors: Jules Berman, Tobias Blickhan, Benjamin Peherstorfer
Abstract: Many stochastic physical systems evolve smoothly over time in the sense that the distribution of states changes regularly across time steps. The transition from current state to the next state can often be modeled as the combination of a smooth map and an explicit source of randomness. Stochastic Lifting exploits this structure by attaching an independent, high-dimensional random label to each state transition in the training data and fitting a transition map from the current state and label to the next state using a standard regression loss. The labels act as auxiliary coordinates that let the model represent multiple plausible next states from similar current states, avoiding collapse to a mean prediction in the finite-sample size regime. At inference, fresh labels are sampled at each time step and the learned map is rolled forward autoregressively, generating diverse trajectories with a single network evaluation per time step.
Authors: Yi Chen Liu, Jiawei Yu, Kexin Cao, Syed Irfan Ali Meerza, Trishika Movva, Jian Liu
Abstract: Recent advances in text-to-music generation enable high-fidelity synthesis of structured musical audio, raising growing concerns about data provenance, consent, and training transparency. These models are typically trained on large-scale corpora with little disclosure, leaving no practical mechanism to verify whether a particular audio sample was included in training. In this paper, we investigate black-box membership inference for generative music models, aiming to determine whether a candidate music sample was used during training, given only query access to the deployed system. Our key insight is that training membership induces systematically stronger semantic and structural alignment between a candidate sample and the model's generation conditioned on its caption. We query the target model with the associated caption and measure the relationship between the candidate audio and the generated output in a learned feature space. To capture features that separate members from non-members, we construct paired examples consisting of each track and its caption-conditioned generation from shadow models, and train a music auditor to classify membership. The auditor captures alignment patterns characteristic of training membership and generalizes to unseen target models in a fully black-box setting without access to model parameters or training metadata. Across multiple state-of-the-art music generators, our method achieves up to 98.6% accuracy, with false-positive and false-negative rates as low as 1.9% and 1.0%, demonstrating that reliable training-data auditing is feasible in realistic deployment scenarios.
Authors: Ivica Nikolic
Abstract: The parameter counts of the most widely used large language models (LLMs) are often withheld by their developers, leaving model size -- a primary reference point for interpreting capabilities and costs -- largely undisclosed. We propose a black-box method to infer conservative lower bounds on LLM size from generated text outputs alone, requiring nothing beyond the ability to submit text fragments and observe next-token predictions. Our approach is grounded in a key observation: popular, widely-circulated texts -- such as classical literature, religious texts, and foundational documents -- are present in virtually every large-scale pretraining corpus, and how accurately a model predicts the next word across text fragments of varying length is a reliable signal of how much it has memorized them, which in turn is fundamentally limited by its total parameter count. We aggregate this memorization signal across a diverse corpus of texts and fragment lengths into a single accuracy profile vector per model, and build two complementary inference methods on top of it: a pairwise statistical test that determines which of two models is larger, and a scaling-law estimator that extracts a one-dimensional latent index from these vectors via Principal Component Analysis (PCA) to map the aggregated signal to a parameter count. Validated on a broad set of open-weight models, both methods produce accurate and reliable lower bounds. When applied to popular closed-weight models, our framework recovers internal product hierarchies and reveals a clear divergence in industry scaling strategies: while some developers yield significantly higher bounds indicative of large generational parameter growth, others operate under strict parameter ceilings, demonstrating that hidden design choices can be systematically probed even under strict API limitations.
Authors: Aydin Wells, Francis A. Gatsi, Aaron Striegel, Tijana Milenkovi\'c
Abstract: Protein structure classification (PSC) uses supervised learning to predict a protein's CATH/SCOP(e) class from the protein's sequence or 3D structural feature(s). We already modeled 3D structures as (static) protein structure networks (PSNs), demonstrating the competitiveness of PSN-based features to sequence or direct (i.e. non-network) 3D structural features in the PSC task. More recently, we demonstrated the power of features extracted from dynamic PSNs over features extracted from static PSNs (and thus by transitivity over sequence and direct 3D structural features) in the same task. That dynamic PSN approach used traditional machine learning (ML), combining manual (pre-engineered) features with an off-the-shelf classifier. Here, we evaluate whether automatic deep learning (DL) from the dynamic PSNs yields improvements. Our evaluation on 72 datasets spanning ~44,000 CATH- or SCOPe-labeled dynamic PSNs reveals that in terms of PSC accuracy, traditional ML and DL are (close to) tied for a large majority of the datasets, while DL is on average 10+ times slower. We are the first to evaluate traditional ML vs. DL in the dynamic PSN-based PSC task.
Authors: Xiaoyou Wu (Celine), Cheng-Jhih Shih (Celine), Binfei Ji (Celine), Yong Liu (Celine), Yingyan (Celine), Lin
Abstract: Diffusion language models (dLLMs) generate text by iteratively denoising multiple token positions in parallel, offering an attractive alternative to strictly autoregressive decoding. In practice, however, block-wise dLLM inference exposes a difficult granularity trade-off: small blocks preserve local conditioning but require many denoising steps, whereas large blocks expose more parallelism but can make premature commitments and accumulate cache error. Existing acceleration methods typically choose a single block size per request, leaving the complementarity among block sizes unused. We show that block size itself is a useful branching dimension. Different block sizes induce related but non-identical KV-cache trajectories: branches often share an initial prefix, bifurcate at semantically decisive positions, and later agree on syntactically lightweight tokens. Motivated by this structure, we propose BlockBatch, a training-free online inference framework that executes multiple block-size branches for the same request inside a batched forward pass. BlockBatch coordinates these branches through confidence-gated token merging, leader-based synchronization, and periodic full-sequence refreshes that re-anchor local block updates to a globally consistent KV state. Across 3 representative dLLMs and 4 datasets, BlockBatch reduces denoising NFEs by 26.6\% on average and achieves a 1.33$\times$ average end-to-end speedup over Fast-dLLM while preserving accuracy. These results identify block-size diversity as a practical and previously underexplored axis for branch-parallel dLLM inference.
Authors: Arunkumar Ramachandran
Abstract: Alarm fatigue in intensive care units (ICUs) is a well documented patient safety crisis. Clinical monitors generate 350 or more alarms per patient per day, out of which 72-99% are clinically irrelevant. Staff desensitization to non-actionable alarms increases the risk of missed true emergencies. This paper presents SigmaMedStat, a machine learning system that evaluates the trustworthiness of physiological alarm signals before clinical action is taken. Four approaches were evaluated on the PhysioNet/Computing in Cardiology Challenge 2015 dataset of 498 four-channel ICU alarm recordings. Primary contribution is a temporal modeling framework that splits each 60 second recording into six consecutive 10-second chunks, and this in turn generates Continuous Wavelet Transform (CWT) scalograms per chunk, encodes each chunk with a shared EfficientNet-B0 encoder, and passes the resulting feature sequence to a two-layer Long Short-Term Memory (LSTM) network. Five-fold stratified cross-validation yields a mean AUC of 0.822 +/- 0.016 (95% CI: [0.790,0.853]), compared to 0.641 for a static EfficientNet baseline trained on the full 60-second window. Ablation studies confirm that temporal chunking and multi-channel signal fusion both contribute independently to classification performance. Per-alarm type analysis reveals that Ventricular Flutter is the most accurately classified alarm type (AUC 0.820) while Asystole remains the hardest (AUC 0.722). Error analysis identifies 65 false negatives and 85 high-confidence misclassifications as the primary failure modes. All code and results are publicly available at https://github.com/Arun-K-Ram/sigmamedstat.
Authors: Debopam Sanyal, Anantharaman Iyer, Alind Khare, Trisha Jain, Akshay Jajoo, Myungjin Lee, Clayton Kerce, Alexey Tumanov
Abstract: Given the wide range of deployment targets, flexible model selection is essential for optimizing performance within a given compute budget. Recent work demonstrates that stitching pretrained models within a model family enables cost-effective interpolation of the accuracy-efficiency tradeoff space. Stitching transforms intermediate activations from one pretrained model into another, producing a new interpolated stitched network. Such networks provide a pool of deployment options along the accuracy-efficiency spectrum. However, existing stitching approaches often yield suboptimal tradeoffs and lack generalizability, as they primarily rely on heuristics to select stitch configurations. We argue that constructing improved accuracy-efficiency tradeoffs requires explicitly capturing and leveraging the similarity between pretrained models being stitched. To this end, we introduce KLAS, a novel stitch selection framework that automates and generalizes stitch selection across model families by leveraging KL divergence between intermediate representations. KLAS identifies the most promising binary stitches from the $O(k^2n^2)$ possibilities for $k$ pretrained models of depth $n$. Through comprehensive experiments, we demonstrate that KLAS improves the accuracy-efficiency curve of stitched models at the same finetuning cost as baselines. KLAS achieves up to $1.21\%$ higher ImageNet-1K top-1 accuracy at the same computational cost, or maintains accuracy with a $1.33\times$ reduction in FLOPs.
Authors: Minghao Xiao
Abstract: Low-channel wearable electroencephalography (EEG) is attractive for long-term monitoring, but four frontal electrodes provide only a sparse and spatially biased view of distributed scalp activity. We present FAVC-Net, a compact frequency-calibrated virtual-channel network that generates 13 unmeasured EEG channels from Fp1, Fp2, F7, and F8. The model combines shared multi-scale source encoding, source-state embeddings, target-conditioned signed source-block mixing, GATv2-based attention refinement, attention-consistent skip fusion, and weak Welch power spectral density calibration. Rather than treating sparse-to-dense EEG generation as a purely waveform-matching task, the framework jointly emphasizes amplitude fidelity, spectral allocation, channel-frequency texture, and robustness to corrupted wearable inputs. On the PRED+CT dataset, FAVC-Net achieved the best joint waveform-spectral operating point among neural and interpolation baselines. Its time-domain gains were modest, whereas log-spectral distance and PSD KL divergence were reduced by 30.09% and 37.98% relative to the strongest non-FAVC comparator. Under wearable-like source perturbations, the model preserved spectral fidelity and resisted spectral collapse. These results support virtual EEG channel generation as a dual-domain augmentation problem, while emphasizing that generated posterior and parietal channels should be interpreted as frequency-calibrated representations derived from sparse frontal measurements rather than as independent physical recordings.
Authors: Gaurav Dhama
Abstract: Fraud detection models in payment networks train on chargeback labels that are systematically biased. Every label must survive three sequential gates: authorization (declined transactions generate no labels), issuer reporting (unreported fraud is invisible), and delay (pending chargebacks are missing at training time). Labels that do arrive may be corrupted by first-party misuse or issuer misclassification. A companion paper [arXiv:2605.27557] proved that these four impairments impose a minimax lower bound on detection performance. This paper asks: can that bound be achieved? We formalize the observation pipeline as a sequential missing-data problem with three propensity stages and a corruption layer, and construct the Sequential Triply Robust (STR) estimator. The STR corrects for all four impairments simultaneously and achieves the semiparametric efficiency bound -- no estimator can have lower asymptotic variance. It is sequentially triply robust: at each gate, consistency requires only that either the propensity model or the outcome regression is correctly specified, not both. We provide corruption correction via noise-rate-adjusted pseudo-labels, empirical Bayes shrinkage to stabilize inverse-propensity weights for small issuers, a plug-in variance estimator yielding valid confidence intervals, and a Bernstein concentration inequality for finite-sample guarantees. On the operational side, we derive the optimal training delay -- the maturity window that minimizes the sum of label-quality loss and model staleness -- and prove that the STR permits training on data that is days old rather than months old, decoupling model freshness from the chargeback maturity cycle. The STR provably dominates naive chargeback-based training in mean squared error for any sample size.
Authors: Sakshi Kumari, Shyam Kumar M, Sushmitha P
Abstract: A crucial component of machine learning algorithms is minimizing loss functions with less computational cost and less oscillations. While adaptive learning rate-based optimizers have been widely used for real-world tasks, they do not guarantee convergence, which is why AMSGrad was later introduced to investigate the non-convergence behaviour of Adam. In this paper, popular adaptive optimization methods like Adam and AMSGrad are critically reviewed with an emphasis on their fundamental design concepts. To address limitations of the above mentioned optimizers, a new optimizer variant, C-Adam, is proposed based on the line of sight approach. A theoretical proof for convergence is also provided and the optimizer is validated through a number of real-life based numerical experiments.
Authors: Shali Jiang, Hua Zheng, Boyang Liu, Laming Chen, Kenny Lov, Chuanqi Xu, Lisang Ding, Qinghai Zhou, Can Cui, Xiaolong Liu, Xiaoyi Liu, Yasmine Badr, Xin Xu, Jiyan Yang, Ellie Dingqiao Wen, Gerard Jonathan Mugisha Akkerhuis, Chenxiao Guan, Rong Jin, Ruichao Qiu, Xian Chen, Shifu Xu, Zhehui Zhou, Ping Chen, Rui Yang, Haicheng Chen, Xiangge Meng, Song Zhou, Dharak Kharod, Shuyu Xu, Qiang Jin, Qiao Yang, Wankun Zhu, Qin Huang, Yuzhen Huang, Darren Liu, Parish Aggarwal, Hui Zhou, Erzhuo Wang, Shuo Chang, Xiaorui Gan, Wenlin Chen, Santanu Kolay, Huayu Li
Abstract: Knowledge distillation (KD) transfers a single scalar prediction from a large foundation model (FM) to compact vertical models (VMs), suffering from diminishing transfer ratio -- the fraction of FM improvement captured by the VM -- as a single scalar cannot convey the rich intermediate knowledge that larger FMs learn. To address this bottleneck, we propose LoopFM (Learning frOm HistOrical ReP*resentations of FM), a framework that opens a high-bandwidth transfer channel by structuring FM intermediate embeddings as input features (e.g., user history sequence) for downstream VMs, without requiring real-time FM inference at serving and architectural coupling between FM and VM. We provide a theoretical framework for LoopFM with a gain decomposition and transfer-ratio analysis. On three public benchmarks, LoopFM demonstrates strong AUC improvements (e.g., 6\%+ on TaobaoAd) and complementary knowledge transfer capability with KD. On industrial-scale systems (billions of examples, trillion-parameter FMs), LoopFM approximately doubles the knowledge transfer ratio on top of KD, delivering a +0.5\% conversion improvement in Y1H1, and a +1.03\% and +1.22\% conversion improvement from two individual launches respectively in Y1H2.
Authors: Mengdi Chu, Yang Liu, Ayan Biswas, Han-Wei Shen
Abstract: Recent physics foundation models claim general spatiotemporal forecasting ability, yet their evaluations often collapse performance into a single average score under a fixed training distribution. This makes it difficult to determine whether a model has learned generalizable physical dynamics or only performs well under particular settings. We construct a benchmark with 8 physical dynamics, 3 training-data mixtures, and 25 test regimes induced by dynamic-scale and initial-condition complexity shifts, covering in-distribution, distribution-shift, and out-of-distribution settings. We evaluate five physics foundation model architectures and four model variants per architecture (scratch and three pretrained sizes), resulting in 60,000 measurements. Our results show that current physics foundation models behave as conditional rather than universal generalists: their generality depends on the physical regime, temporal scale, initial-condition setting, pretraining, model size, and architecture. Improving the training data distribution only partially mitigates this limitation. Pretraining and scaling are also unable to reliably remove their ability biases. We argue that improving physics foundation models requires moving beyond scaling models or expanding data, toward learning mechanisms that better capture transferable physical knowledge across regimes, temporal scales, and distribution shifts.
Authors: Peter Chudinov, Zhenyu Lin, Jay Motamarry, Srihita Panati, Xiaorong Zhang, Zhuwei Qin
Abstract: High-density electromyography (HD-EMG) has emerged as a powerful modality for decoding fine-grained neuromuscular activity, enabling real-time neural-machine interfaces (NMIs) for applications such as prosthetic control, rehabilitation, and augmented interaction. While deep learning approaches such as convolutional neural networks (CNNs)have demonstrated high classification accuracy for EMG-based gesture recognition, their deployment on embedded hardware remains a major challenge due to computational and memory constraints. This paper presents NeuroEdge, a real-time HD EMG-based NMI system that performs gesture recognition entirely on resource-constrained microcontrollers. The system features two custom-designed modules: the HD-EMG StreamBridge, a wireless communication interface that streams raw HD-EMG data from a Quattrocento amplifier to an ESP32 microcontroller; and the EdgeDL Inference Engine, a lightweight deep learning framework executing on a Sony Spresense microcontroller. A compact 1-dimensional CNN optimized for embedded inference processes, sliding windows of EMG data in real time. Data streaming and inference are pipelined and synchronized through an architecture that utilizes Direct Memory Access (DMA) for data transfer and Serial Peripheral Interface (SPI) burst communication between the ESP32 and Spresense, ensuring low-latency performance. Experimental results show that NeuroEdge achieves a real-time classification accuracy of 90% across seven hand gestures, with a total average latency of 83 ms using 192 channels of HD-EMG recorded from the forearm. Our system demonstrates the feasibility of deploying complex HD-EMG-based gesture recognition on microcontroller-based edge devices, bridging the gap between high-resolution biosignal acquisition and deep learning-based embedded inference for next-generation NMIs.
Authors: Matthew Smart, Soumya Ganguly, Nilava Metya, Alexandre V. Morozov, Anirvan M. Sengupta
Abstract: We study minimal attention-only transformers under all-token corruption and show they admit a two-stage empirical Bayes interpretation. A single attention step computes a kernel-weighted posterior mean with respect to the empirical distribution defined by the context. Depth refines this distribution through particle dynamics (Stage 1), while a long-range skip-connection carries the noisy input as a query for posterior inference (Stage 2), revealing distinct statistical roles for depth and attention residuals. The framework isolates a minimal setting in which the context itself induces a depth-dependent energy landscape governing in-context inference. We show that effective denoising can emerge without an explicit noise schedule: a fixed kernel bandwidth and finite integration horizon suffice, yielding a principled depth-noise relationship. We further establish a posterior-mean recovery guarantee for a class of well-behaved priors, where the empirical estimator converges to the Bayes-optimal predictor under asymptotic conditions. Connecting these dynamics to reverse-diffusion limits, our results provide a statistical interpretation of attention as in-context inference via sample-based posterior estimation, without explicit density modeling.
Authors: Jieshi He, Puzhe Li, Yanan Sui, Mu-ming Poo
Abstract: Understanding how cortical activity represents natural whole-body behaviors in primates remains challenging. Limited by the diversity of movements and inaccessibility of large-scale neural representation of whole-body kinematics, previous motor decoding studies focused on constrained tasks and limited limb movements. Here, we present a neural-behavioral recording and modeling framework for freely moving monkeys, combining large-scale epidural cortical signals from distributed sensory- and motor-related areas with synchronized multi-view motion capture through a custom-made data collection platform. We reconstructed whole-body monkey kinematics and learned a compact behavior prior using an autoregressive encoder-decoder model. Conditioned on neural signals, the model decoded accurate and realistic whole-body movement without explicit physical constraints. Our results provide a novel proof-of-concept approach for decoding natural whole-body movements in primates using large-scale intracranial neural activity.
Authors: Kyuil Sim, Sanghyeok Choi, Jinkyoo Park
Abstract: Integer Linear Programming (ILP) serves as a versatile framework for modeling a wide range of combinatorial optimization problems, typically addressed by sophisticated exact solvers or heuristics. While learning-based approaches have recently shown their effectiveness, they suffer from poor generalization to out-of-distribution instances and inherent dependence on external solvers. In this work, we propose a solver-free, sampling-based optimization framework for ILP that directly explores discrete feasible regions without training or external solvers. Exploiting the linear structure of ILP, we employ a Locally-Balanced Proposal to construct a transition kernel, thereby avoiding the gradient approximation. To overcome the highly multimodal nature of ILP energy landscapes, we integrate Parallel Tempering. In addition to standard temperature tempering, we introduce penalty tempering, which modulates constraint barriers while preserving the objective landscape over feasible solutions. Empirically, our method consistently outperforms SCIP across all four benchmarks, matches or exceeds Gurobi on two of four tasks within a 200-second budget, and is substantially more robust to distribution shift than learning-based methods. Furthermore, on MIPLIB 2017 instances, our framework remains competitive with classical solvers without any problem-specific tuning.
Authors: Yueyang Wang, Xili Wang, Kejun Tang, Xiaoliang Wan, Tao Zhou, Chao Yang
Abstract: Solving high-dimensional PDE-governed inverse problems is often challenging due to complex non-Gaussian posterior distributions, expensive forward model evaluations, and misspecified prior information. To address these issues, we propose a deep adaptive dimension-reduction Bayesian inference framework based on the Variational Flow (VF) model. Since standard normalizing flows are restricted by bijective mappings and cannot directly reduce dimensions, VF overcomes this limitation by integrating VAE-based nonlinear dimension reduction with dual normalizing flows for the latent prior and encoder. This design provides a strictly higher evidence lower bound than VAE and allows more flexible approximation of complex posterior distributions. We further introduce an iterative prior updating strategy that gradually moves the prior mean toward high-probability posterior regions, avoiding manual prior tuning. These components form a closed adaptive loop together with an adaptively fine-tuned Fourier Neural Operator (FNO) surrogate: VF generates posterior-concentrated samples to refine the surrogate, while the updated surrogate further improves posterior inference. Numerical experiments on a 100-dimensional Rosenbrock problem and three standard PDE-governed inverse problems show that our method delivers competitive or superior accuracy compared with MCMC, UKI, and SVGD baselines across all tested configurations, with the most pronounced advantages emerging in challenging scenarios such as high-noise observations and high-dimensional parameter spaces.
Authors: Hesam Asadollahzadeh, Feng Liu, Christopher Leckie, Sarah M. Erfani
Abstract: Mainstream strategies for finetuning pretrained multimodal models often degrade out-of-distribution (OOD) robustness, a phenomenon known as catastrophic forgetting. In this paper, we develop a theoretical framework for multimodal contrastive finetuning, yielding closed-form solutions and a geometric decomposition for each strategy. This framework shows that self-distillation is more effective than other regularization approaches to retain the knowledge of the pretrained model. Our analysis reveals a largely overlooked limitation: standard Exponential Moving Average (EMA) teachers, widely used in robust finetuning, suffer from collapse. To solve this, we prove that a Weighted Moving Average (WMA) teacher maintains a persistent regularizing force over finite horizons and yields bias-free convergence in the task subspace while preserving orthogonal knowledge. These insights motivate **TRACER** (**T**rajectory-**R**obust **A**nchoring for **C**ontrastive **E**ncoder **R**egularization), which combines contrastive learning with WMA-guided multi-perspective distillation. Extensive experiments on CLIP finetuning demonstrate consistent OOD accuracy and calibration gains across three backbone architectures, and comprehensive ablations confirm that TRACER is both principled and robust to hyperparameter choices. Code is available at [https://github.com/HesamAsad/TRACER](https://github.com/HesamAsad/TRACER).
URLs: https://github.com/HesamAsad/TRACER](https://github.com/HesamAsad/TRACER).
Authors: Vansh Ramani, Shourya Vir Jain
Abstract: The scaling exponent $\alpha$ in neural scaling laws $L(N) \propto N^{-\alpha}$ is commonly treated as a fixed constant set by architecture and data. We present evidence that $\alpha$ depends systematically on the optimizer. In controlled random-feature regression experiments -- the canonical theoretical framework for neural scaling -- we measure $\alpha$ across five optimizer variants and six spectral conditions. Preconditioned optimizers consistently yield steeper scaling (larger $\alpha$), with the $\alpha$-shift increasing across most of the tested spectral range, peaking near $s = 1.5$, and remaining large at $s = 2.0$. At $s \approx 1.0$ (characteristic of natural language), the full natural gradient achieves $\alpha \approx 0.31$ versus $\alpha \approx 0.12$ for gradient descent -- a $2.6\times$ larger fitted exponent that, within the random-feature model, compounds with each model-size doubling. Whether and how this exponent shift transfers to large-scale LLM training -- where recent evidence suggests the advantage may attenuate with scale -- remains an important open question. Our results imply that scaling-law forecasts should account for optimizer choice, and we provide a spectral diagnostic predicting when advanced optimizers will pay off.
Authors: Xiaohang Tang, Keyue Jiang, Che Liu, Qifang Zhao, Xiaoxiao Xu, Sangwoong Yoon, Ilija Bogunovic
Abstract: Reinforcement learning (RL) can be used to improve the policy (denoiser) of diffusion large language models (dLLMs), while being hindered by the intractability of the policy likelihood. A dominant and efficient family of methods replaces the likelihood in standard RL with its evidence lower bound (ELBO), estimated from randomly masked sequences. Despite being well aligned with pre-training, these approaches introduce bias through training--inference mismatch by using the ELBO as a likelihood surrogate, which can degrade performance. In this work, we propose Guided Denoiser Self-Distillation (GDSD) to directly distill the denoiser of dLLMs from an advantage-guided self-teacher, derived from the closed-form optimum of reverse-KL regularized RL. GDSD matches the dLLM's denoiser logits to the teacher's via a normalization-free objective, which reduces RL to likelihood-free self-distillation and thus bypasses the TIM biases. Recent ELBO-based methods emerge as instances of applying different distillation divergences, but with diagnosable pathologies that GDSD avoids. On planning, math, and coding benchmarks with LLaDA-8B and Dream-7B, GDSD consistently outperforms prior state-of-the-art ELBO-based methods with a more stable training reward dynamics, achieving test-accuracy improvements of up to $+19.6\%$. These results suggest that direct denoiser self-distillation, without relying on an ELBO likelihood surrogate, can provide a more stable and effective RL procedure for dLLMs. Code is available at https://github.com/GaryBall/GDSD.
Authors: Haoxin Liu, Yichen Zhou, Rajat Sen, B. Aditya Prakash, Abhimanyu Das
Abstract: Time-Series Foundation Models (TSFMs) excel at zero-shot unimodal forecasting using numerical data, but unlike LLMs they cannot consume multimodal, non-numerical context that often shape real-world trajectories. In this work, we bridge this gap and argue for a multimodal time-series forecasting approach that post-trains LLMs to act as context-guided revisors over strong numerical TSFM priors. We introduce PostTime, a post-training recipe combining Supervised Fine-Tuning (SFT) and Reinforcement Learning with Verifiable Rewards (RLVR), along with a methodology to generate automated reasoning traces for forecast revisions. PostTime teaches an LLM to generate context-conditioned forecast interventions -- decisions to revise, preserve, or ignore the TSFM prior based on the multimodal context. We evaluate this approach on the TimesX multimodal forecasting benchmark using a Gemma-3-4B LLM and TimesFM-2.5 TSFM, and show that it significantly outperforms standalone TSFMs, LLM-only baselines, and existing multimodal forecasting approaches.
Authors: Keru Chen
Abstract: Decision-making from offline datasets typically warm-starts a policy or score model from fixed offline data and then refines it with limited online interaction. Offline data reduces uncertainty, but it does not remove the need for exploration; it changes what remains to be explored. We formalise this residual uncertainty by the conditional mutual information $I(\chi;\tau_{1:T}\mid\mathcal{D}_N)$ between a learning target $\chi$ and the online trajectories after conditioning on the offline dataset. This view leads naturally to information-directed sampling (IDS), a family parameterised by $\eta\ge 0$ that selects actions by trading off instantaneous regret against information gain. We prove a generic offline-to-online Bayesian regret bound for IDS through a ratio certificate: any information-ratio bound satisfied by a reference Thompson-sampling policy over the same randomised policy class is inherited by IDS. In a known-dynamics Bayesian linear-reward model, the conditional mutual information has a log-determinant form, and vanilla IDS ($\eta=0$) satisfies $\widetilde O\!\left(Hd\min\left\{\sqrt T,\,T\sqrt{C^\dagger_{\beta,\mathrm{IDS}_0}(N,T)/N}\right\}\right),$ where the coverage coefficient is tied to the visitation distribution induced by vanilla IDS itself. We also identify a warm-start regime with a dominated but informative probe in which vanilla IDS selects the probe while Thompson sampling never does, giving a constant-factor Bayesian regret separation. Controlled bandit experiments and D4RL offline-to-online RL experiments validate this mechanism: IDS is most beneficial when offline data is informative but leaves biased or low-probability residual uncertainty that targeted online actions can resolve, a regime shared by offline RL, offline black-box optimization, and Bayesian optimization.
Authors: Shu Wan, Abhinav Gorantla, Huan Liu, K. Sel\c{c}uk Candan
Abstract: Under standard graphical assumptions, the Markov boundary of a target variable is the smallest set of features that renders every other feature redundant. Once the boundary is observed, the target is conditionally independent of the rest of the table. This is a tempting object for tabular prediction, since it names exactly the columns a model should need. Yet modern regressors are still trained on the full feature set. We ask whether the Markov boundary is genuinely useful for prediction on SCM3K, a 3,450-task synthetic SCM benchmark with feature counts from 40 to 1000 and six SCM families, evaluated with six regressors. The answer is more nuanced than the theory suggests. Restricting a regressor to the oracle boundary often improves prediction substantially, and the improvement grows as the feature space becomes larger and sparser. But the natural pipeline of recovering the boundary with causal discovery and training on the recovered mask does not deliver. Existing estimators exhaust the compute budget before reaching the regime where the boundary helps most, and even where they run they rarely beat the full feature set. We trace this to three causes. Discovery optimizes structural recovery rather than prediction. False negatives and false positives carry sharply asymmetric predictive cost. The exact boundary is only one of many feature sets that beat all features. We then develop what these facts imply for prediction-aligned feature selection and for tabular models that learn to use causal structure.
Authors: Jeff A. Bilmes, Gantavya Bhatt, Arnav M. Das
Abstract: Neural scaling laws appraise data through dataset size, while the Vendi Score uses quantum entropy to measure dataset value. We show both that common neural-scaling-law objectives and the Vendi Score are submodular. We further show that the Vendi Score is a special case of a broader class of submodular objectives that we call matrix spectral functions. This also includes determinantal (DPP) objectives, as well as many others. We also introduce weakly matrix monotone functions and show how they lead to weakly submodular matrix spectral functions, yielding a broad family of practical objectives for data appraisal. We develop secular-equation-based updates that avoid repeated eigendecompositions during greedy optimization, reducing marginal-gain evaluation for $m$-dimensional embeddings by an $O(m)$ factor relative to oracle queries. This yields an average empirical speedup of about 35,000x, making direct optimization of the Vendi Score feasible on ImageNet-1K-scale datasets. Thus enabled, we compare how well several objectives predict the value of training subsets for held-out test performance under fixed-size, class-balanced, and fixed training-budget regimes, including the Vendi Score, DPPs, facility location, and three new matrix spectral variants. Across multiple datasets, facility location performs the best. Direct optimization also reveals that, while the Vendi Score is predictive over moderate score ranges, pushing the objective to higher values can make it a poor downstream performance proxy. We also find that uniformly at random fixed-size subsets, both unconstrained and class-balanced, are remarkably concentrated in both appraisal scores and held-out performance. Finally, we show that size, class balance, and training budget do not alone determine data value: even when controlling for these factors, performance ranges smoothly from good to bad.
Authors: Qian Chang, Ciprian Doru Giurcaneanu, Runsong Jia, Xia Li, Guoping Hu, Xiufeng Cheng, Jinqing Yang, Mengjia Wu, Yi Zhang
Abstract: Representation learning on dynamic graphs requires capturing complex dependencies that evolve across both time and structure. Existing approaches typically adopt fixed temporal decay schemes or predetermined structural propagation depths, limiting their ability to generalize across graphs with diverse interaction frequencies and topological characteristics. We propose Dual-Scale Retentive Dynamics (DSRD), a unified framework that maintains a retentive representation state encoding both temporal memory and structural context. DSRD introduces two key components: (i) a retentive state with dual-scale adaptation that jointly models temporal dynamics and structural propagation within a single recurrent formulation, and (ii) adaptive decay kernels with learnable time-sensitivity parameters that automatically balance short-term responsiveness and long-term retention based on the underlying interaction patterns. We provide theoretical analysis establishing the equivalence between event-wise parallel aggregation and efficient recurrent state updates, as well as stability and boundedness guarantees for the learned dynamics. Extensive experiments on 14 real-world benchmarks demonstrate that DSRD consistently achieves state-of-the-art performance on both link prediction and node classification tasks, with strong generalization across transductive and inductive settings.
Authors: Ding Chen, Xinwen Cheng, Xuyang Zhong, Xinping Chen, Xiaolin Huang, Chen Liu
Abstract: While Membership Inference Attacks (MIAs) are the prevailing method for identifying training data, their application has expanded into privacy auditing and machine unlearning. Nevertheless, the field lacks a systematic framework for evaluating how different contexts affect MIA efficacy. Without such a characterization, practitioners risk deploying algorithms that perform well on benchmarks but become statistically irrelevant when faced with the nuances of specific, real-world datasets. To bridge this gap and provide actionable insights, we introduce a comprehensive evaluation framework that systematically characterizes privacy risks across the entire machine learning pipeline, spanning data, architectures, algorithms, and post-training modules. Designed to inherently capture diverse operational contexts, our framework rigorously evaluates state-of-the-art MIAs across a broad spectrum of training configurations. To account for varying misclassification costs in real-world deployments, we employ three complementary metrics: Balanced Accuracy for symmetric costs, alongside TPR at low FPR (or TNR at low FNR) for asymmetric scenarios where false alarms or missed detections are strictly penalized. Furthermore, recognizing that existing MIAs assume divergent adversary capabilities, we formalize two standardized threat models and adapt these attacks into corresponding variants to ensure an equitable benchmark. Extensive empirical evaluations demonstrate that the efficacy of specific MIA methodologies is highly sensitive to the assumed threat models and chosen evaluation metrics. Ultimately, we distill these findings into actionable guidelines and provide a ready-to-use auditing toolkit, empowering practitioners to conduct better privacy assessments.
Authors: Prakhar Dixit, Sadia Kamal, Tim Oates
Abstract: Reflexion-style agents rely on self-generated reflections as memory, implicitly assuming that agents can accurately diagnose their own failures.We show that this assumption can fail systematically: across ALFWorld and HumanEval, agents store confident but incorrect interpretations of the task and continue acting on them across trials,even though the environment resets to the correct task each time. We call this failure mode memory confabulation and introduce the Reflection Repetition Rate (RRR), a log-based metric that detects repeated reliance on incorrect reflective content.Using RRR, we identify 16 frozen environments in ALFWorld, where 0 of 121 reflections mention the correct target object, and 4 analogous cases in HumanEval. Our mitigation replaces open-ended self-diagnosis with programmatic extraction of trajectory-level failure signals, increasing correct object mention from 0% to 86%, reducing RRR from 0.64 to 0.10, and solving 3 of 16 frozen ALFWorld environments, suggesting that reflective memory can reinforce false beliefs rather than correct them.
Authors: Mykola Lukashchuk, Kyrylo Yemets, Wouter M. Kouw, Dmitry Bagaev, \.Ismail \c{S}en\"oz, Jeff Beck, Bert de Vries
Abstract: Stacking probabilistic building blocks into deeper architectures typically breaks closed-form inference. We show that closed-form inference can be preserved. We identify five factor-graph primitives: a bilinear factor, an exponential link, a Gamma prior, a Gaussian likelihood, and an equality node, and prove that any model composed from them admits closed-form variational message passing. The construction works because each primitive preserves a small set of message families: under mean-field factorization, messages on Gaussian variables remain Gaussian and messages on precision variables remain Gamma, while the only non-conjugate interface, the exponential link, remains tractable through the Gaussian moment-generating function and the sufficient statistics of the Gamma family. We demonstrate composition at increasing depth, from static ensembles through input-dependent gating to split-branch routing, and show that stacking routing layers encodes arbitrary decision trees, establishing universal function approximation with closed-form inference. Applied to ensemble time-series forecasting, the framework yields a Bayesian mixture of experts in which gating functions are inferred rather than learned, providing calibrated uncertainty over expert selection across five benchmark datasets.
Authors: Yuanyi Wang, Yanggan Gu, Su Lu, Yifan Yang, Zhaoyi Yan, Congkai Xie, Jianmin Wu, Hongxia Yang
Abstract: Weight-space model merging is usually formulated as an algebraic operation on checkpoints, yet at LLM scale the limiting resource is often the set of expert weights that must be read. We introduce MergePipe, a budget-aware execution layer that casts LLM merging as an \emph{expert access-set} problem: given a merge operator and a checkpoint family in a shared weight coordinate system, choose which expert delta blocks to access under an explicit I/O budget. MergePipe indexes parameter blocks, builds deterministic access plans, and executes the induced budgeted merge with replayable manifests. The plan is budget-sound by construction and recovers the full-read merge at full budget; for fixed-coefficient additive operators, the omitted-update error is bounded by the norm of omitted deltas. Across Qwen and Llama merging workloads, MergePipe reduces expert-read I/O by up to an order of magnitude and achieves up to $11\times$ speedups. Representative budget sweeps show $O(10^{-3})$ parameter deviation from full-read merges and no monotonic degradation on downstream benchmarks.
Authors: Hua Li
Abstract: Deep neural network training involves both forward propagation (from features through logits to loss) and backward propagation (from loss through gradients to parameter updates). While perturbations along the forward chain, including feature perturbation, logit perturbation, and label perturbation, have been extensively studied, the backward chain's gradient perturbation has received little systematic investigation. In this paper, we establish a unified framework for gradient perturbation, revealing that existing methods such as Sharpness-Aware Minimization (SAM), gradient clipping, and gradient noise injection can all be interpreted as imposing specific forms of gradient perturbation. Analogous to the recently proposed Logit Perturbation Learning (LPL), we conjecture that amplifying the gradient norm for a class acts as positive augmentation (enhancing learning), while dampening it acts as negative augmentation (suppressing overfitting). Based on these observations, we propose Learning to Perturb Gradients (LPG), which adaptively perturbs logit-level gradients at the class level to achieve category-aware training. We also establish theoretical connections between gradient perturbation bounds and generalization guarantees via PAC-Bayesian analysis. Experiments on balanced classification, long-tail classification, and noisy label learning demonstrate that LPG consistently outperforms existing methods and can be combined with them as a plug-in module.
Authors: Yan Chen, Taojie Zhu, Meng Zhang, Xin Chen, Jiaqi Huang, Dongyang Xu, Yizhi Wang
Abstract: Continual supervised fine-tuning (SFT) is the de facto recipe for adapting large language models (LLMs) to a stream of downstream tasks, but it suffers from catastrophic forgetting of earlier capabilities. Recent work shows that on-policy signals -- training on the model's own outputs -- reduce forgetting more reliably than off-policy supervision. Existing on-policy methods route this signal through a new training objective (e.g., self-distillation losses with a teacher copy), inheriting an extra forward pass, schedule sensitivity, and stylistic drift from the teacher.We instead route the on-policy signal through the training data source. Our method, On-Policy Replay (OPR), rolls out the most recent checkpoint on a small budget of historical prompts, filters the generations by a task reward, and replays the surviving (prompt, model response) pairs as ordinary SFT examples. There is no teacher, no auxiliary loss, and no on-the-fly distillation. Across three 7--8B instruction-tuned backbones (Qwen2.5-7B-Instruct, Qwen3-8B, Llama3.1-8B-Instruct) on the TRACE continual-learning benchmark, OPR consistently reduces forgetting; on the sharpest stress test (Qwen2.5-7B-Instruct, Sequential SFT BWT -13.93), OPR lifts BWT to -0.65 at a 10% replay budget and to -2.29 at a 1% budget -- a 46% reduction in |BWT| over a tuned Vanilla Replay baseline, with 42--46% reductions observed across all three backbones. We give a KL-shrinkage interpretation that places OPR and prior on-policy distillation methods on a single axis, and we present a counterintuitive finding that explains why Vanilla Replay is already a strong baseline: low-score replay is uniformly worse than Vanilla Replay, demonstrating that the active ingredient in OPR is the on-policy distribution, not the response quality alone.Our code is available at https://github.com/Yancey2024/OnPolicyReplay.
Authors: Santanu Das, Sagnik Chatterjee, Jatin Batra
Abstract: We study the problem of robustly learning Gaussian Single Index Models (SIMs) in the presence of heavy-tailed noise and a constant fraction of adversarially corrupted covariates and responses. Prior work on robust recovery has considered settings such as linear regression (Pensia et al., JASA 2024), strictly monotonic link functions (Awasthi et al., NeurIPS 2022), and phase retrieval (Buna and Rebeschini, AISTATS 2025). However, these techniques do not extend to generic asymmetric non-monotonic link functions such as \textsc{GeLU} and \textsc{Swish}, which arise naturally as scalar primitives in modern gated neural architectures. We close this gap by giving the first robust recovery algorithm with near-linear sample and time complexity for generic non-monotonic link functions, thereby establishing the first robust recovery guarantees for a broad family of nonlinear SIMs for which \textit{no guarantees were previously known}. Our central contribution is a new structural understanding of the Gaussian squared-loss landscape under adversarial contamination. Crucially, we prove that for a broad class of nonlinear non-monotonic SIMs, a dimension-independent, constant-radius convex basin exists around the ground truth and is efficiently reachable via robust spectral initialization even under adversarial contamination. Prior works fail to establish both guarantees simultaneously, thereby either breaking down under adversarial contamination or failing to handle generic non-monotonic link functions. Together, these structural insights yield a principled warm start for robust gradient descent that provably converges to a final estimation error of $O(\sigma\sqrt{\epsilon})$ in $\tilde{O}(nd)$ time with $\tilde{O}(d)$ samples, where $\epsilon$ is the contamination fraction.
Authors: Ziwen Xie, Shaowen Xiang, Hongyu He, Dianbo Liu
Abstract: Off-policy evaluation estimates how a target policy would perform using data collected by a different behavior policy, which is crucial when online testing is costly or risky, such as in recommendation or healthcare. Standard importance sampling reweights each logged trajectory, but it can treat details of the generation process as meaningful even when the evaluation target ignores them: for example, an autoregressive slate recommender may generate an ordered sequence of items while the reward and downstream estimator depend only on the unordered slate. This creates nuisance variance and a computational gap, since exact unordered slate propensities require summing over all generation orders. We introduce a quotient-DAG view that merges histories equivalent for evaluation and assigns weights using target-to-behavior forward-flow ratios on the merged graph. For slate recommendation under a set-sufficient next-item interface, this yields Forward-DP, a subset-DAG dynamic program that computes exact unordered propensities without factorial enumeration. The resulting propensity primitive enables practical propensity-based evaluation and model selection for context-dependent autoregressive slate loggers.
Authors: Eunbyeol Cho, Yunseung Lee, Mirae Kim, Jeewon Yang, Youngjun Kwak, Edward Choi
Abstract: Large Language Models (LLMs) have advanced financial automation through Retrieval-Augmented Generation (RAG), yet hallucinations remain a critical barrier to deployment in high-stakes environments. Existing benchmarks focus on single-turn, English-centric tasks, leaving the multi-turn dynamics and linguistic-regulatory nuances of the Korean financial domain unaddressed. We introduce K-FinHallu, the first benchmark for hallucination detection in multi-turn Korean financial RAG. We construct multi-turn dialogues from authentic Korean financial documents and inject hallucinations under a proposed hierarchical taxonomy based on context answerability that explicitly accounts for justified abstention. Benchmarking frontier and open-source LLMs as hallucination detectors, we find that even the strongest models struggle with fine-grained financial diagnostics and refusal behavior. While fine-tuning an 8B model on our training split yields performance competitive with frontier LLMs, justified abstention remains the weakest axis across all evaluated models.
Authors: Hua Li
Abstract: Deep neural networks process data through a cascade of representations: input features, hidden activations, logits, and loss. While perturbations at the input, logit, and label levels have been systematically studied, the intermediate hidden activations, which constitute the bulk of the network's computation, have received no unified perturbation analysis. In this paper, we establish a unified framework for hidden activation perturbation, revealing that Dropout, Manifold Mixup, adversarial feature perturbation, and related methods all impose specific forms of activation perturbation but with class-agnostic or random strategies. We conjecture that expansive perturbation (increasing activation norm) acts as positive augmentation, while contractive perturbation (decreasing activation norm) acts as negative augmentation, and that the perturbation layer determines whether the effect resembles input-level augmentation (shallow layers) or logit-level manipulation (deep layers). We propose Learning to Perturb Activations (LPA), which adaptively perturbs activations at a selected hidden layer with class-level perturbations learned via PGD. We further provide theoretical analysis connecting activation perturbation to flat minima and perturbation amplification through layers. Experiments on balanced classification, long-tail classification, and domain generalization demonstrate that LPA consistently outperforms existing methods and provides complementary benefits to logit perturbation methods such as LPL.
Authors: Yilin Feng, Ahmed Burak Gulhan, Mahmut Taylan Kandemir
Abstract: Vision-Language Models (VLMs) process thousands of visual tokens per image alongside comparatively few text tokens, yet existing compression methods treat both modalities uniformly. We observe that the two modalities have fundamentally different properties: vision tokens are spatially redundant and dominate prefill, while text tokens are causally dependent and accumulate during decoding. Based on this asymmetry, we propose and empirically evaluate AsymVLM, which applies aggressive pruning to vision tokens before prefill using a learned importance scorer with per-sample adaptive budgeting, and temporal threshold-based eviction to text tokens only when they exceed a fixed budget. Our experiments indicate that AsymVLM achieves the highest FLOPs savings (up to 54%) among state-of-the-art methods while outperforming existing approaches by 2--3% on document and chart understanding tasks where visual information is spatially localized and query-specific, and maintaining competitive accuracy on holistic benchmarks. In text-dominated scenarios, our eviction strategy substantially outperforms standard LLM cache compression methods by adapting to the short-context nature of VLM.
Authors: Qihan Deng, Minghua Zhang, Yang Yang, Zhenyu Gao
Abstract: Pilot readback of Air Traffic Control (ATC) voice instructions is a primary safeguard against miscommunication in air transportation. However, readback anomalies remain implicated in approximately 80% of aviation incidents. This vulnerability is further exacerbated by rising traffic volume and elevated cognitive workload, thereby motivating automated readback monitoring by machine. Traditional rule-based and machine learning approaches struggle to generalize across the highly variable and evolving phraseology of air traffic controller-pilot communications. While Large Language Models (LLMs) have opened a new avenue through their strong reasoning and generalization capabilities, existing approaches still face deployment and computational barriers in practice. In this work, we propose Semantic reasoning for Communication via Open-set Plug-in with Examples (SCOPE), a novel lightweight-training LLM framework that advances both the efficiency and accuracy of machine-based ATC readback monitoring. The core idea is to couple a plug-in open-set classifier with a carefully designed in-context learning mechanism on top of a frozen LLM. Extensive experiments on the semi-synthetic communication dataset show that SCOPE attains superior accuracy while delivering the low-latency response required for operational environments. Under a few-shot setting, SCOPE achieves 91.05% accuracy in open-set detection and corrects 96.63% of anomalous readbacks, thereby outperforming the strongest available baselines while providing explanations for its decisions. These findings demonstrate the potential of our framework as a practical pathway toward interpretable and controllable ATC readback monitoring.
Authors: Ruoran Xu, Borong She, Xiaobo Jin, Qiufeng Wang
Abstract: Deep learning optimization relies heavily on the assumption of smooth loss landscapes, a condition systematically violated by modern architectures due to non-smooth components such as ReLU activations and quantization operators. In such non-smooth regimes, adaptive optimizers such as Adam suffer from gradient chattering, violent oscillations caused by conflicting signals within the Clarke subdifferential, leading to poor convergence and suboptimal generalization. To address this, we introduce Singularity-aware Adam (S-Adam), a novel optimizer that stabilizes training by dynamically modulating step sizes based on local geometric instability. Our key contribution is the Local Geometric Instability (LGI) metric, a computationally efficient estimator of the Clarke subdifferential diameter derived from the variance of randomized directional derivatives. S-Adam incorporates an adaptive damping mechanism exp(-$\lambda$$\rho$) that decelerates updates in high-instability regions while preserving fast convergence in smooth basins. We provide a rigorous convergence analysis using differential inclusions, proving that S-Adam converges almost surely to ($\delta$,$\epsilon$)-Clarke stationary points at the optimal O(1/$\sqrt(T)$) rate. Empirical evaluations on Quantization-Aware Training (QAT) and high-noise small-batch learning demonstrate that S-Adam consistently outperforms AdamW and Prox-SGD, achieving accuracy gains of up to 6 percent on CIFAR-100 and 3 percent on TinyImageNet while effectively mitigating gradient oscillations.
Authors: Jing Huang, Daniel Wurgaft, Rachit Bansal, Laura Ruis, Naomi Saphra, David Alvarez-Melis, Andrew Kyle Lampinen, Christopher Potts, Ekdeep Singh Lubana
Abstract: Larger models learn tasks smaller models do not. What drives this phenomenon? We develop a simple phenomenological argument that power-law scaling already suggests that a larger model will be able to learn a part of the data distribution that a smaller model fails to learn, even with infinite training data. To validate this claim and identify its causes, we study the effects of model scaling on a synthetic setup consisting of a mixture of tasks that show monotonic scaling curves. The results point to a data-induced competition over resources (neurons). Specifically, smaller models allocate their neurons to high frequency or low complexity tasks, and so they learn solutions that perform poorly on rare and complex tasks. Moreover, this happens even when solutions capable of expressing the desired task exist. We then assess how a larger model circumvents this data-centric bottleneck, finding that it traces to a reduced interference mechanism: larger models can allocate enough resources to common tasks that the gradient updates for those tasks become weak, which means that they do not overwrite rare-task features as they slowly accumulate. Finally, to further validate these claims, we pretrain OLMo models (4M to 4B parameters) on novel tasks of varying frequency and complexity. The results mirror those from our synthetic data experiments: only the larger OLMo models learn the infrequent and complex tasks, and these larger models embed more task features in their representations and show less gradient interference between tasks. Overall, we offer a data-centric account of why larger models learn tasks that smaller models fail to. This helps explain why larger models are better in practice, and it can inform practical questions concerning model sizing and training data mixtures.
Authors: Daniel Dold, Emanuel Sommer, Julius Kobialka, Oliver D\"urr, David R\"ugamer
Abstract: While parameter-efficient fine-tuning methods like low-rank adaptation (LoRA) are standard for large language models, principled estimation of epistemic uncertainty remains challenging. Recent results in the LoRA regime suggest that discrete multi-mode approaches such as deep ensembles offer little benefit over single-mode methods. This contradicts broader observations in deep learning, where ensembling independent optima typically improves generalization, and linking these modes through continuous low-loss valleys further enhances Bayesian model averaging (BMA). Whether such structure exists in the LoRA space and whether it yields functional diversity missed by local or discrete methods has not been studied. We introduce LoRA-Curve, a segmented B\'ezier curve parameterization in the LoRA space, with two variants: a free configuration that jointly optimizes all control points, and an anchored configuration that connects independently fine-tuned LoRA optima. We prove pathwise continuity and Lipschitz regularity of the loss along the curve and empirically show, across reasoning and classification benchmarks with Qwen2.5 7B, that linear interpolation encounters loss barriers, while our anchored multi-segment curves connect independent optima through continuous low-loss valleys. Combined with flat-minima perturbations and a Jensen-Shannon divergence regularizer, LoRA-Curve yields measurably higher mutual information of the predictive distribution without sacrificing performance, and links continuous parameter-space traversal to functional diversity.
Authors: Qikai Chang, Zhenrong Zhang, Linbo Chen, Pengfei Hu, Jianshu Zhang, Youhui Guo, Jun Du
Abstract: Large Language Models (LLMs) have shown promise as educational tutors, yet effective tutoring requires more than solving problems: it must provide progressive Socratic guidance and balance multiple pedagogical objectives across multi-turn interactions. However, training such tutors remains challenging due to limited-fidelity and weakly controllable student simulation, under-specified pedagogical reward modeling, and unstable multi-objective optimization. To overcome these limitations, we propose PEARL, a pedagogically aligned reinforcement learning framework for training Socratic tutoring agents, consisting of three key components. First, we introduce a controllable student simulator that decouples latent cognitive states from response generation to model diverse abilities and misconceptions. Second, we develop a generative reward model that jointly evaluates pedagogical quality and objective correctness for policy optimization. Finally, we propose a stable multi-objective RL scheme that discretizes rewards within each dimension and aggregates normalized advantages across dimensions, preventing high-variance objectives from dominating updates. Experiments on multiple benchmarks show that PEARL achieves the best performance among open-source models and remains competitive with leading proprietary LLMs, despite using only a 30B policy model.
Authors: Heqiang Qi, Wei Huang, Mingyuan Bai, Xiangming Meng
Abstract: Masked diffusion language models (MDLMs) enable parallel decoding by predicting all masked positions at each denoising step, yet existing training-free samplers usually decide which positions to commit at token-level granularity. We revisit this granularity and observe that reliable predictions often emerge as contiguous high-confidence spans, suggesting that the unit of parallel commitment can be larger than a single token. We first group adjacent high-confidence candidates into confidence-induced clusters (CICs) as span-level update units. We then use self-attention maps from the same forward pass to estimate inter-cluster dependencies, enabling conflict-aware selection of mutually compatible CICs for parallel commitment. This yields CLAD (Cluster-Level Attention-Guided Decoding), a training-free cluster-level decoder for MDLMs. Experiments on LLaDA and Dream model families across four reasoning and code-generation benchmarks show that CLAD achieves 1.77x--8.47x speedups over Vanilla decoding while maintaining broadly comparable task accuracy in most settings.
Authors: Andreas Burger, Luca Thiede, Abdulrahman Aldossary, Jorge A. Campos-Gonzalez-Angulo, Alex Zook, J\'er\^ome Florian Gonthier, Al\'an Aspuru-Guzik
Abstract: Coupled-cluster (CC) theory is often considered the gold standard of quantum chemistry, but its high computational cost limits routine access to accurate energies, forces and response properties. While the right-hand $T$-amplitudes determine the correlated wavefunction, many practically important observables additionally require the left-hand $\Lambda$-amplitudes. We introduce M\=oLe-$\Lambda$, an extension of Molecular Orbital Learning (M\=oLe) that predicts the full ground-state coupled-cluster singles and doubles (CCSD) response state by jointly learning right-hand amplitudes $(T_1,T_2)$ and left-hand amplitudes $(\Lambda_1,\Lambda_2)$ from localized Hartree--Fock molecular orbitals. Architecturally, M\=oLe-$\Lambda$ extends M\=oLe with $\Lambda_1$ and $\Lambda_2$ readouts that mirror the symmetry constraints of the $T_1$ and $T_2$ heads, while preserving the original equivariant orbital encoder, odd sign-equivariant decoding, locality and size-extensivity. The resulting model yields accurate CC-quality energies and forces, while simultaneously recovering dipoles, quadrupoles, polarizabilities, the electron density, and 2-electron observables such as the pair density. We show that M\=oLe-$\Lambda$ further extends the speed advantage of M\=oLe over full CCSD while substantially expanding the accessible properties, providing a route to wavefunction-level surrogate models for correlated quantum chemistry.
Authors: Mazen Kobrosly
Abstract: Transformer hidden states are often interpreted through local or low-order objects: neurons, sparse features, attention heads, residual-stream directions, or activation patches. This paper studies a complementary object: the rank-indexed geometry of relations among token tuples. I use Plucker sign entropy to test whether r-argument relations leave arity-matched orientation signatures in hidden-state space. Across Llama-family 8B, 70B, and 405B checkpoints, true relation tuples show stronger orientation-sign consistency at the expected rank k=r for r=3,...,6 than scrambled tuples under matched random-control audits. Multi-template audits show that the effects survive surface variation, with all tested 405B rows retaining positive expected-rank margins and 8B/70B retaining positive rows with constructor-specific mixed cells. I then ask whether the same relation geometry can be steered. In an edge-grid clean/corrupt intervention assay over 32 prompts, the row/column scaffold and answer format stay fixed while the YES/NO relation map changes, and the corrupt hidden-state relation frame is patched toward clean or placebo targets. In 70B and 405B, clean-targeted relation-frame paths recover clean-answer behavior and residual relation geometry, while centroid-only and equal-norm controls show negligible recovery. Site/order controls further separate marker-site importance from ordered clean-frame geometry: target clean shape and cross-prompt clean shape recover behavior and residual geometry at the marker interface, whereas corrupt-donor transfer, same-site permutation/reflection, wrong-site clean deltas, centroid-only motion, and equal-norm noise fail or remain far below clean-frame paths. The result is a controlled bridge from relation probing to relation-frame intervention: relation rank geometry can be detected, targeted, and behaviorally validated in transformer hidden states.
Authors: Liad Erez, Fan Chen, Alon Cohen, Tomer Koren, Yishay Mansour, Shay Moran, Alexander Rakhlin
Abstract: We study contextual bandits in the stochastic i.i.d.\ setting, where a learner observes contexts drawn from an unknown distribution, selects actions from a finite set $A$, and aims to identify an approximately optimal policy from a given class based on bandit feedback. Motivated by bandit multiclass classification with zero-one rewards, we focus on the \emph{$s$-sparse} setting in which, for every context, the reward vector has $L_1$-norm at most $s \ll |A|$. Our main result is the design of algorithms that, with high probability, output an $\epsilon$-optimal policy compared to policy class $\Pi$ using $\tilde{O} ((s/\epsilon^2 + |A|/\epsilon)\log |\Pi|/\delta)$ samples. We extend this bound to general Natarajan classes and complement it with a matching lower bound (up to logarithmic factors), thereby closing a substantial gap left by prior work (Erez et al., 2024, 2025), which incurred an additional $\Theta(|A|^9)$ dependence. We obtain these results via two complementary approaches. First, we analyze contextual bandits through the lens of contextual decision making with structured observations, designing an exploration-by-optimization algorithm whose sample complexity is governed by the \emph{decision-estimation coefficient} (DEC; Foster et al., 2021, 2022). We show that, with $s$-sparse rewards, the induced model class admits a sharp DEC bound that scales with $s$ and directly yields the optimal rate. Since this approach is largely information-theoretic and involves solving complex min-max optimization problems, we also develop a second, more specialized algorithmic method based on a low-variance exploration technique. This approach leads to concrete, tractable algorithms and naturally extends to contextual combinatorial semi-bandits, leading to improved sample complexity guarantees for bandit multiclass list classification.
Authors: Ihor Stepanov, Aleksandr Smechov
Abstract: Real-time safety filtering for large language model (LLM) applications requires classifiers that can detect unsafe prompts, toxic language, jailbreak attempts, and unsafe responses without the cost profile of large guardrail models, and that can distinguish benign sensitive text from genuinely covert harmful content. In this paper, we introduce Opir, a family of encoder-based guardrail models built on the GLiClass architecture. Opir includes multi-task models for binary safe/unsafe classification, multi-label toxicity classification, jailbreak classification, and zero-shot unsafe prompt and response categorization. We also release edge variants with fewer than 100M parameters dedicated to binary safe/unsafe categorization. The models are trained on a three-level taxonomy containing 996 categories across 16 top-level labels, 126 mid-level labels, and 854 leaf labels. Opir's training data combines taxonomy-grounded unsafe prompts, adversarially mined hard negatives, benign safety-preserving examples, generated response examples, multilingual translations, and portions of the Aegis2 and WildGuard training subsets. We also open-sourced an evaluation harness that supports GLiClass and GLiNER2 backends as well as decoder-based models, and covers binary safety classification, multi-label categorization, toxicity, jailbreak detection, prompt safety, response safety, response refusal, and prompt subcategory views across public benchmark families. Across an expanded comparison spanning 12 safety-classification tasks and 17 category tasks against eight contemporary guardrail systems -- including both GLiNER2-based and generative guardrail models -- Opir variants are competitive on or ahead of the strongest open-weight baselines on the majority of benchmark datasets while operating with a substantially smaller deployment footprint.
Authors: Vangelis P. Oikonomou
Abstract: Reconstruction-based inference assigns a class by comparing class-wise reconstruction residuals; Sparse Representation Classification (SRC) is a canonical instance whose reliability depends on the geometry of the learned representation. We adopt a strict training-inference separation: SRC is used only as a fixed test-time rule and is never differentiated, unrolled, or optimized during training. In a span-level idealization based on class-conditional spans and their associated projection residuals, we formalize residual-ordering stability through a residual margin and characterize geometric obstructions -- span overlap, dominance, and near-overlap via small principal angles -- that can collapse this margin in worst-case directions. This span-level theory is primary: it specifies when the idealized residual family is well-separated, and it provides a conditional solver-level interpretation for practical residual approximations (e.g., OMP) insofar as they remain close to the span-level residual ordering. Under explicit coverage and separation assumptions, we derive a quantitative lower bound on the (idealized) residual margin. Guided by these targets, we propose geometry-shaping objectives that promote masked within-class self-expressiveness, discourage cross-class reconstruction pathways and inter-class span alignment, and prevent collapse -- without invoking SRC residuals or predictions during training. Experiments on images (COIL-100), text (TREC), and EEG connectivity evaluate all representations under identical fixed SRC/OMP inference and report residual margins and geometric diagnostics; cross-entropy is included only as a reference geometry under the same evaluation protocol.
Authors: Paolo Baglioni, Christian Keup, Vincenzo Zimbardo, Rosalba Pacelli, Alessandro Vezzani, Raffaella Burioni, Pietro Rotondo
Abstract: The scaling limit where both the size of the training set $P$ and the width $N$ of a deep neural network grow at the same rate, the so-called proportional-width regime, has been intensely studied for shallow, single-hidden-layer networks. However, extending these non-perturbative results from shallow architectures to deep non-linear networks has proven very challenging. Here we present an effective approximate approach to predict the generalization performance of Bayesian multi-layer perceptrons (MLPs) of fixed depth $L$ on arbitrary high-dimensional data. We propose an equivalent Wishart Ansatz to capture the dominant stochastic fluctuations of the hierarchical empirical kernels of MLPs. This allows us to perform a large deviation analysis for the partition function of MLPs in the proportional limit, expressed in terms of a renormalized NNGP kernel. In this description, even strong representation learning in the proportional limit is encoded in at most $L$ scalar order parameters, determined self-consistently. Extending the approach to convolutional architectures (CNNs), we identify a hierarchical local kernel renormalization mechanism, which allows to quantify more complex data-dependent transformations of the large-width kernel in CNNs due to finite-width effects. We test our effective theory against sampling experiments from the Bayesian posterior of finite deep neural networks with depths $L \sim O(10)$ and $P\sim O(10^3)$ on classic benchmark datasets, finding overall very good agreement together with two distinct types of systematic deviations.
Authors: Qihong Yang, Yangtao Deng, Qiaolin He, Shiquan Zhang
Abstract: This paper presents the Tensor Product Network (TPNet), a novel neural architecture for efficient and accurate function approximation and PDE solving. The core of the proposal involves constructing the solution explicitly as a linear combination of basis functions integrated into the network, with coefficients determined by a direct least-squares solve, thereby bypassing traditional gradient-based training. The key methodological contribution include: (1) an efficient tensor-product scheme that generates multi-dimensional basis functions from combinations of two sets of subnetwork outputs, significantly reducing model complexity and parameter count while maintaining expressivity; (2) a block time-marching strategy to improve computational efficiency in long-time simulations; and (3) a linear reformulation strategy for handling nonlinear PDEs by treating known nonlinear terms as sources. TPNet achieves superior accuracy and shorter training times than conventional neural network solvers. This performance gain stems from its structured design and deterministic least-squares fitting, which contrast with the iterative, often computationally intensive optimization required by mainstream methods like Physics-Informed Neural Networks (PINNs).
Authors: Chinmay Mundane, Amith Manoharan, Arun Singh
Abstract: Urban traffic congestion is a growing global issue contributing significantly to long commute times and environmental pollution. Traditional traffic signal control systems often fail to adapt to dynamic traffic conditions. Adaptive traffic signal control can improve urban traffic without changing road infrastructure. Deep Reinforcement Learning (DRL) has shown strong performance for this task, but existing delay and queue-based rewards often produce short-sighted or unstable policies. This paper proposes a Momentum-Based Reward Function (MBRF) that encourages vehicles to keep moving rather than penalizing congestion alone. The method is evaluated in SUMO (Simulation of Urban MObility) using standard traffic metrics such as waiting time, queue length, throughput, and CO2 emissions. Results show that the proposed reward produces better throughput-emission trade-offs and more stable learning behavior than delay or queue-based rewards, as well as classical controllers such as Max Pressure and LQF.
Authors: Roel J. Leenhouts, Nathan K. Morgan, William Green, Jan G. Rittig, Florence H. Vermeire
Abstract: Machine learning for molecular property prediction has focused largely on pure compounds, even though many practical applications depend on mixtures with intermolecular interactions. Recent work has expanded the availability of mixture datasets, but evaluation still focuses mainly on absolute accuracy. However, absolute errors in mixtures conflate pure-component contributions with deviations from ideal mixing. We propose an evaluation framework that decomposes mixture-property error into pure-compound and interaction (non-ideal) components. The framework combines leakage-aware split protocols, ideal-mixture baselines, and excess-property metrics. To support reproducible benchmarking, we curate seven matched pure and mixture physicochemical property datasets. Across multiple mixture-property tasks and model families, we find that strong absolute accuracy can mask poor recovery of non-ideal mixture behavior, and that performance drops substantially under strict molecule splits. These results identify transfer to unseen molecules as a central challenge in molecular mixture machine learning and motivate evaluation beyond absolute accuracy alone.
Authors: Tianhua Chen
Abstract: This book provides a compact, derivation-oriented introduction to the mathematical foundations of modern generative artificial intelligence. Rather than surveying every recent architecture or implementation detail, it develops a coherent route through the ideas connecting major families of generative models, from PCA, probabilistic PCA, variational autoencoders, and diffusion models to normalising flows, autoregressive factorisations, GANs, Wasserstein GANs, and energy-based models. The aim is to make the structure of generative modelling more accessible without removing the mathematical substance needed to understand how these models are derived and related. The book is intended as a foundation-building primer for mathematically curious researchers, practitioners, and students.
Authors: Soowon Oh, Nam Cao, Yujin Kim, Hojung Jung, Huzama Ahmad, Sangmin Bae, Se-Young Yun
Abstract: Block-diffusion drafters have recently emerged as a powerful alternative for speculative decoding by predicting multiple future-token distributions in a single parallel step. However, since these parallel predictions are sampled from position-wise marginals rather than fully conditioned sequences, committing to a single greedy path often fails to capture the target model's preferred trajectory. To address this, we propose BASTION, a budget-aware speculative decoding framework with tree-based diffusion drafting. Unlike existing methods that rely on static tree topologies, BASTION dynamically constructs query-dependent trees by balancing draft quality against hardware constraints. Our framework integrates three synergistic components: (1) an acceptance surrogate that estimates expected accepted length via path confidence, (2) an online latency estimator that calibrates a hardware-aware roofline model, and (3) an adaptive best-first expansion that grows the tree until marginal gains no longer justify incremental verification costs. BASTION is training-free, preserves the target model's distribution, and requires no per-setting tuning. Across diverse benchmarks and GPU architectures, BASTION achieves up to a 6.61x speedup over standard autoregressive decoding, outperforming state-of-the-art block-diffusion baselines by 39%.
Authors: Victoria Krakovna, David Lindner, Lewis Ho, Sebastian Farquhar, Rohin Shah
Abstract: We introduce scheming honeypot evaluations, a framework for testing whether models will pursue instrumental goals if given the opportunity. Our scheming honeypot evaluations take the form of coding tasks in Google's alignment research codebases. In a real internal deployment setting, Gemini models do not demonstrate unprompted scheming. If prompts explicitly encourage agency (situational awareness or goal-directedness) and/or give the model a hidden goal, models sometimes scheme or attempt sabotage. Validating the realism of our setting, models show low rates of evaluation awareness, usually due to agency prompts rather than the environments.
Authors: Alex Lazarovich, Ofir Itzhak Shahar, Gur Elkin, Ohad Ben-Shahar
Abstract: High-density electroencephalography (HD-EEG) enables fine-grained measurement of cortical activity but requires expensive hardware and lengthy setup times, limiting its clinical and research accessibility. We propose EMAG (EEG Mixture of Anisotropic Gaussians), a differentiable framework that reconstructs HD-EEG signals from a sparse subset of low-density (LD) electrodes by representing brain electrical sources as a mixture of anisotropic 4D space-time Gaussians. EMAG places a mixture of multiple Gaussians at each point of a spherical brain grid, each parameterized by a full 4 x 4 precision matrix, enabling anisotropic spatial spreads and explicit coupling between spatial and temporal dimensions. The forward model renders scalp EEG via differentiable Gaussian field contributions at electrode locations, enabling end-to-end training without explicit source localization supervision. We evaluate EMAG on three public EEG benchmarks (Localize-MI, SEED, and SEED-IV) at super-resolution factors of 2x through 8/16x. EMAG outperforms the current state-of-the-art EEG super-resolution method at most super-resolution factors on three standard benchmarks (Localize-MI, SEED, SEED-IV). The explicit Gaussian parameterization further enables direct visualization and interpretability of learned brain source configurations, potentially opening avenues for clinical and neuroscientific applications, such as source localization or biomarker discovery.
Authors: Ali Abusaleh, Bhuvanesh Verma, Alexander Mehler
Abstract: We introduce MMTM, a modular pipeline for topic discovery in long-form video that integrates speech recognition, audio and visual embeddings, and BERTopic clustering through a deterministic similarity-gated fusion. Evaluated cross-lingually on German (Tagesschau) and English (NBC) broadcast news, joint tri-modal modeling substantially improves topic quality: noise drops from 0.27 to 0.06, transition rate from 0.70 to 0.21, and normalized entropy rises from 0.84 to 0.92, indicating more coherent and temporally stable topics. Cluster validity (Calinski-Harabasz) improves by 5-12X across embedding spaces. Lexical coherence (NPMI) rises from 0.77 to 0.86 on German but is corpus-dependent and does not transfer to the shorter NBC broadcasts. We release the pipeline code and a human-validated 54-hour multimodal video topic corpus with dual-annotator visual evaluation and LLM-assisted labeling.
Authors: Zizhe Chen, Jiqian Dong, Yizhou Tian, Garry Yang, Yongqiang Chen, Zhitang Chen, James Cheng
Abstract: Reinforcement learning (RL) refines large language models (LLMs) by directly optimizing model behavior through reward signals. While accurate state value estimation is critical for stable training in classical RL, it remains an underexplored challenge in LLM post-training. In this work, we introduce the State Value Estimation Benchmark (SVEB) to assess state estimation within existing RL frameworks and show that critics in standard approaches like PPO collapse to a coarse group-average baseline. To address this, we propose two techniques: Numca, which leverages numerical spans as gradable milestones for state value estimation, and Hista, a framework that uses LLM's hidden states as representation to weighted average disjoint rollouts and their return. Extensive experiments demonstrate that both methods yield more accurate state value estimates and enhance training performance across different RL algorithms and model sizes without incurring significant computational overhead.
Authors: Zhongtian Ma, Hao Wu, Yexin Zhang, Qiaosheng Zhang, Zhen Wang
Abstract: Graph attention networks learn neighbor importance through data-dependent coefficients, but standard layers lack explicit control over unreliable feature dimensions and use fixed sharpness of attention coefficient distributions. This paper proposes gated graph attention and learnable temperature for common graph attention mechanisms. Gated graph attention filters feature or message responses to reduce the influence of unreliable dimensions, while learnable temperature dynamically adjusts the sharpness of the attention coefficient distribution. Experiments on homogeneous and heterophilic heterogeneous benchmarks show that the proposed variants consistently improve the corresponding graph attention backbones, and controlled noise studies further verify their behavior under feature perturbations. Theoretical analysis explains these results by showing that gating improves robustness when only part of the feature coordinates are reliable, while temperature is beneficial when global noise weakens the discriminability of node features.
Authors: Mikael M{\o}ller H{\o}gsgaard, Kasper Green Larsen, Liang-Yu Zou
Abstract: This work investigates theoretically the interplay between interpolation and aggregation in regression. We establish that the $\gamma$-graph dimension characterizes learnability for a broad class of natural aggregation procedures. Furthermore, we prove that an extremely simple aggregation procedure, combining three interpolating hypotheses via the median, is optimal among all these aggregation procedures, and is strictly more powerful than proper learning. Finally, we show that some hypothesis classes are learnable only by aggregating infinitely many hypotheses or by using non-interpolating aggregation rules (which may predict outside the range of their inputs), and any finite interpolating aggregation fails to achieve even trivial performance.
Authors: Jiajun Zhu, Ying Chen, Peihao Wang, Yixuan He, Pan Li, Aditya Akella, Zhangyang Wang
Abstract: Graph foundation models (GFMs) aim to reuse a single backbone across diverse graph domains, yet their transfer is often uneven and can exhibit negative transfer. While most prior work improves transfer through architectural or adaptation choices, we ask a data-centric question: which properties of two graph domains determine how much a fixed representation model changes its outputs? Using a graphon-based continuous limit for dense graphs, we show that for both set-based and message-passing tokenizations, any Lipschitz backbone admits an explicit decomposition of cross-domain output shift into (i) graph-specific finite-sample approximation terms and (ii) an intrinsic, relabeling-invariant domain discrepancy capturing structural mismatch. A key ingredient is positional-encoding (PE) stability: we establish stability guarantees for spectral PEs and highlight contrasting behaviors of eigenvector- versus subspace-based PEs. Experiments on synthetic and real graphs validate the theory and translate the decomposition into guidance for data curation in GFM transfer.
Authors: Joanna Komorniczak
Abstract: Data stream processing has become a landmark in modern machine learning applications, with concept drifts and novel class appearances posing the primary challenges faced by sophisticated recognition methods. This work proposes an unsupervised concept drift detection method that identifies shifts in known class distributions based on the reconstruction errors of an autoencoder, while also enabling the recognition of novel class samples through density estimation of a proxy representation of samples. Using mirrored autoencoders allows for independent incremental adaptation to changing problem distributions for the two considered tasks, resulting in continuous adjustment to evolving concepts and reliable recognition of unknown samples. Conducted experiments used a diverse set of synthetic tabular data streams, where both concept drifts and the emergence of novelties were observed. The results show that the proposed approach is competitive with current state-of-the-art unsupervised drift detectors and novelty classifiers.
Authors: Yael Konforti, Mateo Espinosa Zarlenga, Elaf Almahmoud, Mateja Jamnik
Abstract: Despite strong average-case performance, deep learning models often exhibit systematic errors on specific population groups, known as error slices. Identifying these groups and the root causes of their failures is critical for model debugging and bias mitigation. However, existing error Slice Discovery Methods (SDMs) typically generate explanations disconnected from the model's inference process, thus only approximating the underlying error source and may be inaccurate. We address this limitation by leveraging Concept Bottleneck Models (CBMs), whose predictions are directly dependent on human-understandable semantic concepts. Since downstream task failures in CBMs commonly arise from concept mispredictions, concept representations provide a strong candidate for error slice identification, offering fine-grained explanations directly linked to the error source. Building on this insight, we introduce CB-SLICE, a concept-based SDM that groups samples with shared concept prediction failures and identifies the keyword concepts most responsible for each slice's failure mode. Across multiple benchmarks, we show that CB-SLICE outperforms state-of-the-art methods in uncovering well-known biases while providing richer and more faithful explanations of model errors.
Authors: Artur Zagitov, Gleb Molodtsov, Aleksandr Beznosikov
Abstract: Post-training quantization (PTQ) is essential for deploying LLMs under memory and bandwidth constraints. However, extreme low-bit quantization remains highly sensitive to activation outliers and anisotropic weight curvature. Existing incoherence-based PTQ methods mitigate this issue with fixed randomized Hadamard transforms (RHTs), which improve quantization robustness but cannot adapt the rotated basis to the layer, calibration distribution, or quantizer. We introduce HARP (Hadamard-preconditioned Adaptive Rotation Processor), a learnable structured two-sided orthogonal processor that replaces fixed Hadamard mixing while preserving exact full-precision equivalence. HARP represents each rotation as a product of sparse butterfly-like block-orthogonal stages, supports non-power-of-two dimensions via Mixed-Radix schedules, and initializes to the RHT processor up to a fixed permutation. Fitted only on calibration data, HARP adapts the quantization basis to each layer and backend. Across 2-4 bit settings on models ranging from 1B to 70B parameters, HARP improves perplexity and zero-shot accuracy over fixed RHT. Importantly, HARP preserves deployment efficiency, reaching 128 tok/s versus 61 tok/s for FP16.
Authors: Abdulkadir Gokce, Badr AlKhamissi, Martin Schrimpf
Abstract: Recent progress in task-optimized neural networks has established encoding models as a powerful tool for predicting brain responses to naturalistic stimuli, yet most existing approaches rely on unimodal representations. The emergence of omni-modal foundation models and rich multimodal neural datasets enables encoding models that jointly integrate visual, auditory, and linguistic information across subjects. We introduce MIRAGE, a brain encoding framework for predicting whole-brain fMRI responses to naturalistic audiovisual stimuli. MIRAGE achieves state-of-the-art performance via a native multimodal backbone and adaptive feature gating across layers. These representations are then combined with a transformer-based brain encoder and a subject-specific linear head over the cortical parcels. Controlled comparisons show that natively multimodal features consistently outperform post-hoc aggregation of independent unimodal features, across architectural levels and backbones. Beyond predictive accuracy, the learned attention weights are directly inspectable to interpret the modality-specific gating profile over the backbone, and each modality traces a distinct anatomical pattern across cortex. Together, these results propose adaptive layer-wise aggregation of natively multimodal features as a generalizable, interpretable, and accurate approach for whole-brain encoding.
Authors: Kotaro Yoshida, So Kuroki, Yuki Imajuku, Taishi Nakamura, Ryunosuke Iwai, Haruki Goda, Takuya Akiba
Abstract: Large language models (LLMs) are increasingly used for writing and review support, but their usefulness depends on context-dependent criteria, such as expert preferences or organization-specific conventions, that are often tacit, undocumented, and difficult to elicit directly. We propose a problem setting for learning reusable natural-language rubrics from accumulated inline comments on artifacts such as human-written or LLM-generated drafts. Our method infers rubrics from these comments and iteratively refines them by observing comment-wise mismatches between rubric-conditioned predictions and reference comments. We evaluate the proposed method in real-world review settings and in controlled settings with reference rubrics. These results show that inline comments can be distilled into reusable rubrics that support comment prediction, rubric understanding, and automatic artifact revision.
Authors: Zihang Li, Rui Zhou, Yingcheng Shi, Wenhan Yu, Zhewen Tan, Zixiang Liu, Zeming Li, Binhua Li, Yongbin Li, Tong Yang, Jieping Ye
Abstract: When a large language model under reinforcement learning commits a wrong reasoning step early in a trajectory, standard algorithms force it to keep generating until the maximum horizon, spending compute on tokens that never receive positive reward and polluting advantage estimates with post-failure noise. We propose ESPO (Early-Stopping Proximal Policy Optimization), which detects trajectory failure on-the-fly and terminates rollouts early. At each generation step, ESPO computes a surrogate regret using only the logits already computed during sampling, and terminates when the smoothed cumulative regret significantly exceeds its estimated values. Truncated trajectories are treated as absorbing failure states with a terminal reward, concentrating negative temporal-difference (TD) errors near the detected failure step without any additional reward model or human annotation. On DeepSeek-R1-Distill-Qwen-7B trained for mathematical reasoning, ESPO surpasses PPO on AIME~2024 (46.28% vs. 45.25%), AMC~2023 (85.83% vs. 82.94%), and MATH-500 (87.42% vs. 85.43%), while saving more than 20% rollout tokens cumulatively.
Authors: Chengyu Fan, Hang Liu
Abstract: Predicting the next mobile application a user will launch is essential for intelligent device resource management and proactive assistance. Existing models rely on fixed app vocabularies, which prevents them from generalizing across different app ecosystems. Many also depend on user-specific knowledge, which complicates deployment in cold start scenarios. We propose STAP, a Transformer-based model that eliminates the need for a fixed vocabulary. STAP replaces true app identities with randomly reassigned virtual indices via a shuffle mechanism, and compensates for discarded semantic information by processing behavioral sequences with an ultra-long context design. A theoretical analysis shows that, given a sufficiently long context, the predicted distribution converges to the correct one despite the anonymity of the mapping. Experiments on two datasets from different continents demonstrate that STAP achieves strong cross-dataset zero-shot prediction accuracy -- a setting where all existing fixed-vocabulary methods are inherently inapplicable -- while its cold start performance within each dataset remains competitive with leading models. Furthermore, we introduce a deployment strategy that enables the model to retain a sufficiently long context during continuous inference while keeping latency within acceptable bounds.
Authors: Dongsung Huh
Abstract: Modern statistical learning theory and deep learning characterize generalization primarily in terms of continuous capacity control (e.g., norm-based regularization, margin maximization, low-rank bias). While highly successful in continuous domains, deep learning consistently fails to extrapolate exact algorithmic or discrete algebraic rules, reflecting a missing inductive bias toward algorithmic complexity minimization. We propose the Cayley-table completion as the canonical testbed for this missing bias, serving as the discrete algebraic counterpart to matrix completion. Just as matrix factorization combined with weight decay yields an implicit geometric bias toward low linear rank, recent results demonstrate that operator-valued tensor factorizations paired with a flatness prior yield an implicit algorithmic bias toward exact discrete associativity. We pose the open problem of establishing formal exact recovery bounds for Cayley-table completion, and challenge the community to generalize continuous flatness priors to autonomously discover broader discrete algorithmic axioms without combinatorial search.
Authors: Minju Gwak, Minseo Kwak, Dongseok Lee, Guijin Son, Alan Ritter, Jaehyung Kim
Abstract: Reinforcement learning (RL) post-training has shown to improve reasoning in large language models (LLMs). However, there has been little exploration on the problem of data contamination in RL post-training, potentially undermining generalization and evaluation reliability of the training process itself. Existing detection methods primarily rely on output-level signals such as likelihood or entropy, which become unreliable for RL-trained models since RL shapes behavior through trajectory-level rewards rather than token likelihoods. We propose LaRA, a layer-wise representation analysis framework for detecting contamination in RL post-trained LLMs. LaRA introduces three complementary metrics, measuring perturbation sensitivity, directional collapse, and local representation rigidity under controlled perturbations. We find that contamination produces progressive geometric deviations across layers, including amplified perturbation sensitivity, stronger directional collapse, and enhanced local rigidity. Based on our findings, we also develop a contamination detection protocol that aggregates representation-level deviations across layers and metrics. Experiments on RL-trained reasoning models show that our protocol outperforms existing output-level baselines for contamination detection.
Authors: Tianchao Li, Shujian Yu, Xinrui Zu, Zhaolong Wei, Jeremy Gummeson, Jack C. P. Cheng, Robert Jenssen
Abstract: Contrastive learning is effective for aligning paired views or modalities, but alignment beyond two modalities remains non-trivial and comparatively underexplored. Pairwise CLIP-style losses decompose multi-modal alignment into independent two-way comparisons and therefore do not explicitly model higher-order dependencies among multiple modalities. Recent beyond-pairwise objectives approach this problem from statistical or geometric perspectives, but arbitrary-modality alignment still lacks a principled criterion for defining what each modality should preserve and compress relative to the others. We revisit arbitrary-modality alignment through the Information Bottleneck principle. In multi-modal learning, sufficiency should preserve information predictable from the remaining modalities, while minimality should compress modality-specific information not supported by them. This naturally leads to a One-vs-All view, where each modality is characterized with respect to the remaining modalities. We propose OVA-IB, an Information Bottleneck framework for arbitrary-modality alignment. OVA-IB optimizes a tractable One-vs-All contrastive lower bound for sufficiency connected to a Dual Total Correlation-style objective, uses a parameter-free geometry-aware projection score, and derives a tractable upper-bound regularizer for minimality by bounding each representation's dependence on its own input with representation distributions induced by the remaining modalities. Experiments on classification, regression, modality-agnostic evaluation, and cross-modal retrieval benchmarks demonstrate strong and robust performance.
Authors: Nikolay Shvetsov, Maksim Bobrin, Nazar Buzun, Dmitry V. Dylov
Abstract: Text-to-motion (T2M) generation has broad applications in character animation, virtual avatars, and human-robot interaction. Existing methods typically generate pose trajectories or motion tokens directly from language, forcing a single model to handle semantic interpretation, long-horizon structure, and low-level physical realization. This coupling makes them costly and often unreliable for long, compositional, or semantically dense prompts. We propose Text2BFM, the first framework that aligns natural language with pretrained Behavioral Foundation Models (BFMs) for T2M generation without relying on heavy end-to-end motion generators. Text2BFM operates in the latent policy space of a frozen BFM, using it as an executable motion prior. A text-aligned variational behavioral bottleneck compresses BFM policy-latent sequences into compact motion representations that are compatible with language and preserve long-horizon behavioral structure. Generation is performed in this compact behavioral manifold with a lightweight conditional generator, and the resulting latent encoded behaviors are decoded into policy latents that drive the pretrained frozen BFM. By decoupling semantic planning from motion execution, Text2BFM achieves efficient, robust T2M generation and strong performance on long, compositional textual descriptions.
Authors: Adam T. M\"uller, Philipp J. Teuffel, Konstantin Manassis, Nicolaj C. Stache
Abstract: We propose a machine learning approach for image regression from sparse experimental measurements. We show the application of the proposed method on film cooling studies in propulsion system development, aiming to reduce the need for extensive physical testing. Our method employs a lightweight feed-forward neural network with positional encoding to generate images conditioned by input parameters. Validated on real and synthetic data, it achieves high image similarity (RMSE < 8 %, SSIM > 93 %) while maintaining accuracy with a 30 \% reduction of measurements. We further propose a knowledge-informed extension for local adaptability of the generated images. This approach significantly reduces required tests while preserving high-quality data, enabling efficient optimization of coolant injector configurations with applications beyond aerospace.
Authors: Daniil Shlenskii, Nikita Gushchin, Lev Novitskiy, Dmitry V. Dylov, Alexander Korotin
Abstract: We introduce Midpoint Generative Models (MGM), a principled framework for training one-step generative models. MGM is based on a simple symmetry of Flow Matching with linear interpolation: when the two endpoint distributions coincide, the corresponding drift field vanishes at the midpoint time, $t=1/2$. We show that the norm of this field defines a valid discrepancy between distributions, which we call the Midpoint Divergence. We extend this discrepancy beyond the midpoint by introducing randomly flipped interpolations and further generalize it by replacing deterministic linear Flow Matching interpolations with symmetric stochastic interpolants, yielding a generalized Midpoint Divergence. Finally, we derive a variational formulation of our generalized divergence, yielding a tractable objective for training a one-step generator. The resulting MGM algorithm offers an effective and theoretically grounded approach to generative modeling, achieving competitive performance against existing one-step generative modeling methods.
Authors: Le Xu, Xi Zhang, Dan Luo, Ting Wang, Xuan Lin
Abstract: Accurate prediction of drug-target interactions (DTI) is critical for drug discovery. Existing methods often rely on single-modal representations (e.g., sequences or graphs) or combine only two modalities, overlooking 3D structural features. To address this challenge, we propose TriMod-DTI, a triple-modal contrastive learning framework that incorporates 1D sequences, 2D graphs, and 3D structures of drugs and proteins, obtaining the universal and complementary feature representations for DTI prediction. We design a Feature Extractor to capture drug and target features across the three modalities, thereby enriching their representations. We further propose a triple-modal contrastive learning strategy to align different modal representations of the same drug or protein in the latent space. By constructing cross-modal positive and negative sample pairs, this approach enhances the model's discriminative ability. Experiments on three benchmark datasets demonstrate that TriMod-DTI outperforms state-of-the-art methods. The ablation studies validate the contributions of each modality. Moreover, case studies highlight its practical potential for DTI prediction and drug discovery.
Authors: Danylo Boiko, Viktoriia Mishkurova
Abstract: Forecasting the progression of neurodegenerative diseases, such as Parkinson's disease, is essential for effective long-term planning and personalized therapeutic intervention. Existing systems typically produce scalar clinical scores that ignore the rich structure of longitudinal neuroimaging, while traditional generative approaches suffer from a loss of anatomical details and blurring subtle progression patterns. To address this, we introduce a novel treatment-conditioned diffusion framework that predicts high-fidelity future brain states by conditioning the generative process on patients' screening DaTscan images and levodopa equivalent daily dose over one year. The pipeline uses a Transformer-based encoder to represent non-linear, time-dependent pharmacological dynamics and optimizes generation through a multi-weight region-of-interest mask that focuses on biologically critical areas. Experimental evaluation shows that our framework maintains sharp anatomical boundaries and significantly improves clinical fidelity relative to the baseline, achieving 14.0% lower MSE, 7.2% lower MAE, and 4.9% higher SSIM.
Authors: Feng Xiao, Dazhi Fu, Chris Ding, Jicong Fan
Abstract: Clustering is a fundamental problem in data science with a long-standing research history, yielding numerous insightful algorithms. Despite this progress, a systematic and large-scale empirical evaluation that jointly considers conventional algorithms, deep learning-based methods, and recent foundation model-based clustering remains largely absent, leading to limited guidance on algorithm selection and deployment. To address this gap, we introduce CLUBench, a comprehensive clustering benchmark comprising 24 algorithms of diverse principles evaluated on 131 datasets across tabular, text, and image data, involving 178,815 experiments. Importantly, our analyses of (i) the impact of hyperparameter tuning,(ii) the impact of data types and characteristics,(iii) the impact of pretrained embeddings,(iv) large language model-based clustering,(v) the similarity of algorithms, and (vi) the low-rank structures of performance matrices, yield meaningful insights and promising pathways for clustering research. For instance, our study reveals that: 1) All evaluated deep clustering methods do not exhibit a significant advantage compared with the top-performing conventional clustering algorithms (e.g., KMeans, SpeClu) in terms of average performance; 2) For image and text clustering tasks, combining pretrained embeddings with conventional clustering algorithms (e.g., KMeans, SpeClu) offers effective and efficient clustering; 3) Clustering remains a challenging and nontrivial problem, even in the era of increasingly dominant foundation models. Moreover, we propose to use the low-rank structure in cross-model performance matrices to efficiently approximate the overall performance evaluation in practical applications. We further demonstrate the feasibility of model selection based on the performance matrices across all hyperparameter configurations.
Authors: Zesheng Liu, Maryam Rahnemoonfar
Abstract: Accurate long-range prediction of geophysical systems is difficult due to strongly nonlinear dynamics, the high computational cost of full-physics simulations, and the error accumulation that arise when one-step autoregressive surrogates are rolled out over decades. Deep neural network can serve as efficient emulators, but most are trained only for next-step prediction and often drift or become unstable as the forecast horizon grows. We propose a multi-horizon graph neural network emulator that learns state-to-state transitions from a single current time to multiple future lead times within one unified model. The physical domain is represented as a graph, where nodes correspond to spatial locations with time-varying geophysical attributes and edges encode local spatial interactions. Given the current graph state, the model predicts the future evolution of key fields, ice thickness and ice velocities at all nodes, using a shared graph backbone with separate output branches for each target variable. To improve stability, the network predicts state increments relative to the current state, which are then added back to reconstruct future states. Training jointly optimizes all lead times with a unified regression objective, and inference uses a coarse-to-fine rollout that advances with larger jumps and selectively refines with shorter jumps to reduce drift and avoid redundant computation. Experiments on multi-decadal Pine Island Glacier simulations show that our approach achieves higher long-range accuracy and improved stability than both (i) an initial-state baseline that predicts each future time directly from the starting state and (ii) a standard single-step autoregressive rollout, producing a more reliable emulator for downstream climate and sea-level studies.
Authors: Nisar Nellikunnummel, Andi Barbour, Lutz Wiegart, Tatiana Konstantinova, Anthony DeGennaro
Abstract: We present a fully convolutional denoising autoencoder (FC-DAE) for denoising two-time intensity-intensity correlation functions ($C_2$) in X-ray photon correlation spectroscopy (XPCS). Unlike conventional denoising autoencoders that are typically restricted to fixed input sizes, the FC-DAE accepts inputs of arbitrary dimensions while preserving correlation structures across diverse dynamical regimes. The model is trained using experimentally derived $C_2$ data collected at NSLS-II beamlines, with data augmentation applied to expand the diversity of the dataset and reduce overfitting. The FC-DAE successfully recovers intricate dynamical features in low signal-to-noise conditions while maintaining structural fidelity. To assess reconstruction reliability, we employ quantitative metrics to evaluate structural fidelity and identify potential model-induced bias. Our results demonstrate that the FC-DAE provides robust denoising performance with high computational efficiency, enabling recovery of XPCS dynamics under photon-limited and low-dose measurement conditions.
Authors: Amir Mehrpanah, Matteo Gamba, Hossein Azizpour
Abstract: The adversarial robustness of attributions is a fundamental requirement for reliable explainability in deep learning, yet existing approaches typically rely on computationally expensive explicit regularization. In this work, we show that attribution robustness can arise implicitly from the learning dynamics of standard stochastic gradient descent. We theoretically motivate this effect through connections between parameter-space and input-space curvature, and validate it across architectures, datasets, and attribution methods, with negligible computational overhead. In contrast, we prove that such robustness gains often does not transfer to attention-based attribution under softmax normalization, due to inherent entropy constraints, and we validate this limitation experimentally. Finally, we show that replacing softmax attention with kernel-based attention restores the robustness gains in transformer models. Our results highlight learning dynamics as a principled and practical mechanism for robust explainability, and reveal fundamental limitations of attention-based attribution under normalization.
Authors: Dang Hong Nguyen, Nhi Ngoc-Yen Nguyen, Huy-Hieu Pham
Abstract: Although multi-scales representation learning enables elastic-dimension embeddings, nested subspaces often suffer from dimensional redundancy and spectral collapse. To address this, we introduce MIC, a framework that optimizes the geometric landscape of multi-granular embeddings through isotropic subspace alignment. MIC employs Soft Collapse Regularization (SCR) to mitigate redundancy between prefix and residual subspaces via cross-correlation penalties, alongside Spectral Isotropy Regularization (SIR) to ensure hyper-spherical uniformity in low-dimensional prefixes. By unifying these strategies through a self-distillation objective, MIC generates semantically dense representations that maintain high discriminative power. Our experiments demonstrate that MIC significantly outperforms standard baselines, particularly in high-compression scenarios where maintaining informational capacity is most critical.
Authors: Zizhen Deng, Jiaru Zhang, Rui Ding, Huang Bojun, Jinzhuo Wang, Qiang Fu, Shi Han, Dongmei Zhang
Abstract: Supervised Causal Learning (SCL) has shown promise in causal discovery by framing it as a supervised learning problem. However, it suffers from significant out-of-distribution generalization challenges. We reveal three limitations of previous SCL practices: a significant performance gap between synthetic benchmarks and real-world data, fragility to distribution shifts, and failure in compositional generalization, collectively questioning its real-world applicability. To address this, we propose Test-Time Training for Supervised Causal Learning (TTT-SCL), a novel framework that dynamically generates training sets explicitly aligned with any specific test instance. We demonstrate the correlation between TTT-SCL and score-based methods, and design an efficient module for generating training sets based on the classic scoring function. Experiments on synthetic benchmarks, pseudo-real and real-world datasets demonstrate that TTT-SCL significantly outperforms existing SCL and traditional causal discovery methods.
Authors: Jaa-Yeon Lee, Yeobin Hong, Taesung Kwon, Jong Chul Ye
Abstract: Diffusion models generate highly realistic images but often struggle with precise text-image alignment. While recent post-training methods improve alignment using external rewards or human preference signals, their performance heavily depends on reward quality and does not directly address alignment within the diffusion process itself. Recent reward-free approaches such as SoftREPA demonstrate that optimizing soft text tokens via contrastive learning can effectively improve text-image representation alignment, outperforming standard parameter-efficient fine-tuning baselines. However, the contrastive formulation can excessively penalize negative pairs, which manifests as characteristic failure cases such as over-counting and repetition. To address this issue, we propose a lightweight, reward-free post-training method that refines soft tokens by integrating contrastive alignment guidance directly into the score-matching objective of diffusion models. By assigning alignment directions at the score level, our approach mitigates these limitations and yields more coherent and semantically faithful generations. Experiments show that our method matches SoftREPA while substantially improving its failure cases, achieving over 35% improvement in counting accuracy on the GenEval benchmark. Our method is seamlessly applicable to existing diffusion backbones (SD1.5, SDXL, and SD3), and is complementary to existing RL-based diffusion post-training methods. Project page: https://jaayeon.github.io/AGSM
Authors: Lixing Zhang, Yuchen Liang, Liyan Xie
Abstract: Anomaly detection aims to identify samples that deviate from the nominal data distribution and is central to many safety-critical applications. However, developing effective anomaly detection methods for categorical, mixed-type, and discrete sequence data remains challenging and relatively underexplored. Masked diffusion models provide a natural way to model such data by learning to recover masked values from the remaining visible context. In this paper, we propose Masked Diffusion for Anomaly Detection (MaskDiff-AD), a forward-only method based on masked diffusion models trained only on nominal data. Given a test sample, MaskDiff-AD constructs anomaly scores from the difficulty of reconstructing randomly masked coordinates, yielding a content-sensitive score that operates directly on discrete state spaces while avoiding reverse-time sampling. We also develop a non-parametric variant of MaskDiff-AD and provide theoretical guarantees by characterizing Type-I and Type-II errors under a fixed detection threshold. Experiments on fourteen categorical and mixed-type tabular datasets from ADBench and UADAD, as well as four text anomaly detection datasets from NLP-ADBench, show that MaskDiff-AD achieves competitive performance against classical, diffusion-based, and recent tabular/text anomaly detection baselines. Notably, MaskDiff-AD achieves the best overall average rank, outperforming all twelve tabular baseline methods.
Authors: Petar Jolakoski
Abstract: We connect stochastic resetting from non-equilibrium statistical physics with ridge regularization in statistical learning. For linear gradient flow, resetting to the origin at rate $r$ produces stationary mean $(X^\top X+rI)^{-1}X^\top y$, exactly the ridge estimator with penalty $\lambda=r$. This uses the known Laplace-transform relationship between ridge regression and exponential-time averaging of gradient flow, with the exponential time now interpreted as the stationary age associated with Poisson resetting. We then extend this identity to general renewal reset laws: the exponential reset time distribution is the unique renewal law whose stationary mean reproduces scalar ridge in every eigendirection as an exact filter identity for every positive curvature, while non-exponential renewal laws generate alternative spectral filters. At the fluctuation level, we study a separate additive Ornstein-Uhlenbeck extension with constant diffusion, interpreted as a stylized SGD approximation. In this setting, the equality holds only at the level of the mean, since the reset process has a nonzero stationary covariance from accumulated OU noise and reset-timing variance, whereas deterministic ridge is a fixed estimator with the same center. Stylized experiments compare the deterministic renewal-induced filters directly and illustrate when filters induced by non-exponential reset-time laws can differ predictively from ridge. The results for the stationary mean and the induced spectral filters are established for continuous-time gradient flow with isotropic resetting on quadratic objectives; the covariance and risk formulas additionally assume additive noise with state-independent covariance.
Authors: Tommy He, Jerome Sieber, Matteo Saponati
Abstract: Moving beyond simple scalar rewards toward richer world feedback is a natural path to more scalable RL post-training. On-policy self-distillation (OPSD) is a promising recent approach that uses arbitrary feedback as learning signal, yet its reliability compared to established methods, such as GRPO, remains unclear. We identify a strikingly consistent linear correlation between the initial student-self-teacher performance gap and the final performance improvement in OPSD. This relationship holds across context types and model families, providing a powerful predictive law for anticipating the outcome of an OPSD configuration without running the full training procedure. Interestingly, we show that this linear predictability holds with model scale, suggesting a potential basis for new empirical scaling laws on larger models with stronger in-context learning capabilities. In essence, our findings show that OPSD performance can be predicted and tuned before training, offering a principled way to incorporate world feedback as a first-class component of the post-training pipeline.
Authors: Hoang M. Ngo, Quan Nguyen, Wanli Xing, My T. Thai
Abstract: Quantum Federated Learning (QFL) offers a promising framework to train quantum models across distributed clients while keeping data strictly local. Due to its simplicity and low communication overhead, Federated Averaging (FedAvg) is the standard aggregation choice in QFL literature. However, deploying QFL on practical hardware exposes a severe double-drift phenomenon: the global model is simultaneously derailed by client drift from non-IID data and hardware bias from noisy quantum gradient estimates. In this work, we first analyze the convergence of FedAvg under these realistic conditions, mathematically demonstrating that quantum hardware bias creates a persistent error floor that standard averaging cannot correct. To overcome this limitation, we propose Q-ANCHOR, a quantum-aware federated aggregation architecture that anchors server updates with zero-noise extrapolation while applying stateful client correction to suppress both client drift and hardware-induced bias. Our convergence theory proves that Q-ANCHOR successfully mitigates classical client drift while actively reducing the hardware-bias floor. Experimental results demonstrate that Q-ANCHOR achieves significantly more stable training than conventional FL baselines.
Authors: Yankai Chen (Steve), Hanrong Zhang (Steve), Bowei He (Steve), Philip S. Yu (Steve), Xue (Steve), Liu
Abstract: Standard Set Representation Learning methods typically excel on curated data but often overlook the challenge of inference-time element corruption. This refers to scenarios where deployed models encounter element-level degradations, such as outliers or missing components, that may distort set representation and degrade performance. We propose SW-DRSO, a distributionally robust optimization framework tailored for sets. Rather than minimizing loss solely on observed training data, SW-DRSO optimizes a tractable surrogate of the worst-case expected loss over a family of plausible inference-time variations. We introduce a barycentric adversary that approximates the intractable search over corrupted sets by a differentiable training-time optimization over simplex weights. Extensive experiments across four tasks demonstrate that SW-DRSO effectively enhances robustness against corruption while maintaining high overall performance.
Authors: Benjamin Walker, Terry Lyons
Abstract: World models require state tracking, which is the ability to maintain a correct latent state across action sequences. Existing benchmarks are often synthetic or language-based, limiting their value as tests of structured state updates in realistic domains. We introduce Chess-World-Model, a large-scale state-tracking benchmark built from 10 million real chess games, where models predict the exact board state reached after a sequence of legal moves. Alongside a held-out real-game split, we include an out-of-distribution split from uniformly random legal play, which tests whether models learn the transition rules rather than shortcuts from common human positions. Prior theoretical and empirical work has shown that Transformers struggle to state-track, while input-dependent linear RNNs require expressive state-transition matrices to do so. We therefore benchmark a causal Transformer, block-diagonal SLiCE, Mamba-3, and Gated DeltaNet with negative eigenvalues under a matched interface and training protocol. The recurrent models strongly outperform the Transformer at 3 and 8 million parameters. Real-game performance saturates above 18 million parameters, but the random-uniform split remains discriminative up to 40 million, exposing failures otherwise hidden by scale. Additionally, ablations show that less expressive state-transition mechanisms reduce performance on the out-of-distribution split for all three recurrent models. Together, these results establish Chess-World-Model as a practical large-scale benchmark for state tracking that exposes failures model scale would otherwise conceal.
Authors: Santosh Premi Adhikari, Radu Timofte, Dmitry Ignatov
Abstract: Large language models (LLMs) are increasingly used as generators in iterative neural architecture search (NAS), yet no formal convergence theory exists for this class of algorithms. We model iterative LLM-NAS as a parametric Cross-Entropy (CE) method over executable programs and prove six results: (1) iterative LLM fine-tuning on elite architectures is equivalent to the CE update restricted to the LLM parametric family; (2) expected architecture quality is monotonically non-decreasing across cycles; (3) elite-set probability converges to a fixed point at a geometric rate C_t >= 1-(1-rho_0)^t; (4) delta-based generation achieves a strictly higher valid-generation rate than full-code generation under a first-order Markov token-error model; (5) the MinHash-Jaccard novelty filter prevents mode collapse; (6) proxy reliability admits the closed-form rho_S = (6/pi) arcsin(rho_P(SNR)/2), yielding the practical diagnostic sigma^2_arch >> sigma^2_noise as a necessary condition for trustworthy proxy-based rankings. Testing against a 22-cycle, three-LLM, six-dataset experiment with 3,300 generated architectures confirms two predictions quantitatively, two at direction-of-effect level, and explains the proxy-reliability ceiling effect previously reported empirically but left unexplained.
Authors: Jianing Shi
Abstract: Cross-Reynolds generalisation in neural PDE solvers remains poorly characterised. On the canonical forced 2D Navier-Stokes benchmark, a trained Fourier Neural Operator reaches 46.68% relative L2 error under a 10x Reynolds-number shift, yet zero-forward-model retrieval baselines already improve to 41-42%. This suggests representation geometry as a major organising variable among the tested methods. We test this hypothesis through ConvAE-Relay, which matches states in a source-trained convolutional autoencoder latent space and borrows dynamics from a source-regime database, achieving 38.34+/-0.07% using only a source-regime database and no target-regime fitting, labels, or database entries. A 2x2 ablation isolates matching quality as dominant over the update rule. Oracle experiments confirm that source-regime dynamics directions remain transferable (cosine similarity ~0.84) when matching stays on-manifold; autoregressive drift is the primary bottleneck (~12 percentage points). From the learned-prediction side, a U-Net with multi-scale skip connections achieves 34.72+/-0.60%, consistent with the retrieval-side finding that local, multi-scale representations organise cross-Reynolds transfer among tested methods. All claims are scoped to this benchmark.
Authors: Thalea Schlender, Peter A. N. Bosman, Tanja Alderliesten
Abstract: Survival analysis concerns the task of predicting the time until an event occurs. Often used in the medical field, survival analysis deals with incomplete (i.e., censored) data, for instance, from patients who did not experience the event during the duration of the study. For practical use, both accuracy and interpretability are important. Survival trees are easy-to-follow survival models that split the patient cohort recursively into discrete patient groups. Whilst survival trees can capture complex relationships, they typically need to grow large, threatening interpretability. Moreover, survival trees are often built using greedy approaches that may overlook globally optimal split combinations, limiting predictive performance. Shallow survival trees require expressive, higher-order feature combinations to achieve competitive accuracy. We therefore use genetic programming to multi-objectively evolve inherently inspectable feature sets and study how they interact with different tree induction strategies. We further introduce an evolutionary approach that jointly optimises the survival tree structure and the non-linear split logic. Our findings demonstrate that evolutionary feature construction improves predictive performance across different tree induction strategies on two real-world datasets and two different survival tree depths. Full joint evolution has the overall highest potential to propose multiple inherently inspectable shallow survival trees of good performance.
Authors: Gijs van Nieuwkoop, Siamak Mehrkanoon
Abstract: Deep-learning precipitation nowcasting models are often optimized using pointwise losses such as mean squared error or mean absolute error, which can lead to overly smooth forecasts and poor representation of heavy rainfall. This study investigates whether the predictive performance of an established deterministic nowcasting architecture can be improved by reformulating training as a multi-quantile regression problem. Using SmaAt-UNet as a core model, we compare MSE, MAE, and multi-quantile pinball-loss training on radar precipitation nowcasting over the Netherlands. The results show that multi-quantile training improves the central deterministic forecast, decreasing test-set MSE by 8.6\% compared to a model trained using MSE, while also producing upper-quantile outputs that are useful for risk-sensitive prediction of heavy precipitation. These findings suggest that quantile regression provides a simple alternative to standard pointwise losses without requiring a new architecture or generative sampling procedure. The implementation of our models and training setup is available on \href{https://github.com/gijsvn/Multi-Quantile-Precipitation-Nowcasting}{GitHub}.
URLs: https://github.com/gijsvn/Multi-Quantile-Precipitation-Nowcasting
Authors: Adam Ousherovitch, Yixin Wang
Abstract: Modern learning systems excel at interpolation but struggle to generalize to unseen tasks outside the training distribution's support. This failure occurs even in simple settings, such as handling task parameters beyond the training range, and persists despite advances in foundation models. To this end, we develop the Relational Task Extrapolator (RTE), an algorithm designed to enable systematic extrapolation to novel tasks. The key observation is that extrapolation is inherently relational: extrapolating to unseen tasks requires learning how tasks transform into one another. If a model learns the transformation between tasks A and B during training, it can apply that same transformation to relate known tasks to unseen ones at test time. RTE operationalizes this idea by decomposing each target task into a known anchor task and a transformation linking the anchor and target. It then learns a relational operator, mapping an anchor-transformation pair to predictions for the target task. We instantiate RTE across multiple task extrapolation regimes in function prediction, e.g. where target tasks use out-of-range parameters (parameter extrapolation), have greater compositional depth (length extrapolation), and/or recombine function primitives in unseen ways (compositional extrapolation). We further extend RTE to sequence prediction, integrating it into fine-tuning algorithms for foundation models. Across empirical studies, we find that RTE substantially outperforms existing approaches on extrapolation to novel, unseen tasks.
Authors: Hyuck Lee, Taemin Park, Heeyoung Kim
Abstract: Various algorithms have been proposed to address the challenges posed by class-imbalanced learning from real-world data with long-tailed distributions. While these algorithms reduce prediction bias through rebalancing techniques, they often introduce increased prediction variance as a trade-off. Several multi-expert learning algorithms aim to address this variance but involve complex procedures. We propose a new multi-expert learning algorithm, called the dual-axis multi-expert learning (DAMEL), which reduces both bias and variance of predictions by using multiple experts along both representation and time axes. Along the representation axis, DAMEL concatenates the representations of multiple experts and trains an auxiliary balanced classifier simultaneously with the concatenated representations. Along the time axis, DAMEL aggregates network weights across training epochs, employing these aggregated weights during testing. Experimental results demonstrate that DAMEL reduces both bias and variance of predictions, highlighting its effectiveness in class-imbalanced learning.
Authors: Kajetan Schweighofer, Conor F. Hayes, Roberto Dailey, Risto Miikkulainen, Xin Qiu
Abstract: Evolution Strategies (ES) has recently emerged as a competitive alternative to reinforcement learning (RL) for large language model (LLM) fine-tuning, offering advantages through simplicity, scalability, and inference-only training. However, recent work suggests that ES fine-tuning on new tasks may induce forgetting of prior tasks. First, this paper shows that prior task forgetting (1) is better characterized as performance drift rather than irreversible forgetting, with prior-task performance often recovering during ES training; and (2) is not a specific failure mode of ES, but can also arise for fine-tuning with RL methods. Second, it analyzes when and why such drift arises, highlighting its dependence on ES training dynamics, particularly random walk behavior in weakly constrained directions of the weight space. Third, based on these insights, it introduces Anchored Weight Decay (AWD) as a parameter-space regularization technique that constrains optimization toward the initial model parameters. AWD effectively stabilizes prior-task performance while preserving target-task performance, achieving benefits comparable to large ES population sizes at much lower computational cost. Thus, contrary to previous beliefs, the paper shows that prior-task forgetting under ES is largely avoidable, positioning ES as a promising approach for continual learning in LLMs.
Authors: Yifu Zheng
Abstract: Correctness-based Reinforcement Learning with Verifiable Rewards (RLVR) trains language models from binary feedback on sampled outputs, but the objective optimized in expectation and the stochastic update geometry induced by finite rollout groups are often conflated. This paper develops RL2ML, a family of finite-rollout surrogate objectives with a closed-form, exactly unbiased gradient estimator. The family continuously connects standard reinforcement learning, maximum-likelihood-like training, and beyond-maximum-likelihood objectives while preserving estimator-objective alignment under a fixed rollout budget. We introduce the group-level update scale to characterize how a rollout group is reweighted after its empirical success count is observed, revealing a subcritical-supercritical update-scale transition that is hidden by population-level objective notation alone. Building on this distinction, calibrated metric-gain analysis and exact variance decomposition show that the best choice of surrogate objective is determined neither by proximity to maximum likelihood nor by the population-level weight alone. Instead, it depends jointly on the evaluation metric, local sensitivity, and estimator variance. The remaining degree of freedom in the surrogate objective family can therefore be formulated as a one-dimensional optimization problem rather than treated as an unconstrained hyperparameter.
Authors: James Rudd-Jones, Mirco Musolesi, Mar\'ia P\'erez-Ortiz
Abstract: Chaotic dynamical systems pose a fundamental challenge for Reinforcement Learning (RL): exponential sensitivity to initial conditions induces high-variance bootstrap targets and poorly conditioned gradient updates. Chaotic dynamics arise across scientific and engineering domains, from fluid flows and climate systems to multi-agent systems, where reliable learning is highly desirable. Standard RL methods optimise expected returns through scalar value functions, implicitly averaging over diverging trajectories and entangling trajectory level instability with the learning objective. We show that under mild statistical stability assumptions, the return distribution evolves more regularly than individual trajectories when measured under the $1$-Wasserstein metric, yielding a smoother distributional Bellman objective. By aligning optimisation with this measure level structure, distributional RL provides better conditioned learning. We offer a principled explanation for the advantages of distributional methods in chaotic systems and the geometries of RL objectives under chaos.
Authors: Yang Song, Yixuan Zhang, Lingfa Meng, Tongyuan Hu, Haizhou Shi, Hao Wang, Samir Bhatt, Hengguan Huang
Abstract: Parameter-efficient adaptation has made LLMs practical for domain prediction, but standard LoRA still relies on a static low-rank update and does not expose the latent interactions that often drive scientific labels. We introduce iLoRA. To our knowledge, it is the first Bayesian graph-conditioned LoRA framework. It infers a latent interaction graph from the input and uses it to generate input-conditioned LoRA updates. As a result, iLoRA learns prediction and latent interaction structure jointly, rather than training a predictor and applying interaction analysis only post hoc. We instantiate this idea for microbiome diagnosis, where disease state can depend on both species-level abundance and microbe-microbe cross-talk, and evaluate it in two complementary settings: interactive QA with human-annotated graphs, which tests latent structure recovery, and multi-cohort IBD diagnosis, which tests biomedical utility. Across both settings, iLoRA improves over strong LoRA and Bayesian adaptation baselines, recovers graphs aligned with human annotations and cohort-level microbiome associations, and provides calibrated uncertainty with moderate graph-branch overhead.
Authors: Fanny Lehmann, Firat Ozdemir, Yun Cheng, Torsten Hoefler, Sebastian Schemm, Benedikt Soja, Siddhartha Mishra
Abstract: While AI weather models excel at short-to-medium range forecasts (up to 15 days), they frequently suffer from ill-defined "instabilities" when rolled out over longer horizons. This work addresses the lack of a formal taxonomy by categorizing these failures into three distinct regimes: blow-up, drift, and loss of seasonality, through year-long rollouts of nine state-of-the-art AI weather models. Our analysis reveals that stability hinges on the treatment of small spatio-temporal scales: unstable models amplify high-frequency energy, while stable models act as denoisers when noise is added to their inputs. Far from reducing these models to mere stochastic parrots, our findings highlight that stable models generate unique weather trajectories, conditioned on the initial state. We verify our findings through ablation studies on architectural design choices, conducted using state-of-the-art Vision Transformer (ViT) AI weather model architectures.
Authors: Eug\`ene Berta, David Holzm\"uller, Francis Bach, Michael I. Jordan
Abstract: Reliable probability estimates are critical in many machine learning applications, yet modern classifiers are often poorly calibrated. Post-hoc calibration provides a simple and widely used solution, but the large number of proposed methods, combined with small-scale and inconsistent evaluations, makes it difficult to determine which approaches are truly effective in practice. We introduce a large-scale, standardized benchmark for post-hoc calibration, covering nearly 2000 experiments across tabular and computer vision tasks, including binary, multiclass, and large-scale classification settings. Our benchmark aggregates predictions from a diverse set of classical models, modern deep learning architectures, and foundation models, and provides unified, reproducible implementations of dozens of calibration methods within a common evaluation framework. We argue that Post-Hoc Improvement (PHI) in proper scoring rules offers a principled alternative to traditional calibration error estimators for comparing post-hoc methods, capturing both calibration quality and potential degradation to the model's predictive performance. Using this framework, we conduct the most comprehensive empirical study of post-hoc calibration to date. Our results reveal consistent patterns across domains: smooth calibration functions outperform binning-based approaches, dedicated multiclass methods are essential in high-dimensional settings, and generic machine learning models are not competitive without calibration-specific design. To facilitate future research, we release all data, code, and evaluation tools, providing a plug-and-play benchmark for developing and comparing calibration methods.
Authors: Wenhao Li, Xiangfeng Wang, Bo Jin
Abstract: Diffusion-based planning has achieved strong results in single-agent offline reinforcement learning, yet scaling to many-agent systems remains intractable due to the curse of dimensionality in the joint trajectory space. We introduce MF-Diffuser, a framework that lifts trajectory planning to the Wasserstein space of trajectory distributions, where the propagation of chaos ensures a small representative subset of agents captures the full population dynamics. Our approach features a value-weighted chaotic entropy objective that reconciles generative fidelity with return maximization, and a hierarchical coarse-to-fine strategy that progressively grows the agent population during denoising. We establish end-to-end suboptimality bounds with four interpretable terms, revealing that mean-field approximation error scales as $O(H^2/\sqrt{N})$ while offline distribution shift provably does not grow with population size $N$, and prove the generated policy is an approximate mean-field Nash equilibrium with explicit convergence guarantees. Experiments on three mean-field RL benchmarks -- spanning stage games, sequential dynamics, and adversarial team competition -- show MF-Diffuser achieves the best return in the majority of settings, with the largest gains on suboptimal offline data and at extreme scales ($N \geq 10^3$).
Authors: Kellian Cottart, Th\'eo Ballet, Djohan Bonnet, Damien Querlioz
Abstract: Always-on edge systems must keep learning as conditions change under tight compute budgets and must detect unreliable predictions. Bayesian binary neural networks are attractive in this setting, but mean-field Bernoulli posteriors can saturate on long non-stationary streams, wiping out epistemic uncertainty and freezing plasticity. We propose BiMU, derived from a bounded-memory variational objective that balances stability, plasticity, and forgetting. BiMU combines a data term with controlled relaxation toward the prior and an uncertainty-dependent step size that prevents saturation and sustains informative uncertainty. This non-degenerate posterior enables fully online, buffer-free active querying via Monte Carlo disagreement, reducing label queries and backpropagation updates under imbalance. BiMU sustains learning and strong OOD detection on 1000-tasks Permuted-MNIST, and on OpenLORIS-Object achieves up to 32$\times$ label/update savings at matched accuracy under class imbalance and feature compression.
Authors: Mohamed Sana, Nicola Piovesan, Antonio De Domenico, Fadhel Ayed, Haozhe Zhang
Abstract: We investigate a narrow but common failure mode of GRPO-style reinforcement learning in the context of sparse verifiable rewards: early updates contain more responses with negative advantages than those with positive advantages, while response-level length normalization ties the magnitude of the update to the length of the output. We propose Hysteretic Policy Optimization (HPO), a minimal modification of GRPO that reduces the weight of negative-advantage updates and replaces per-response length normalization with mean-length normalization. We further introduce Adaptive HPO (A-HPO), which sets the hysteretic weight based on batch-level advantage-sign statistics, thereby removing the need for tuning a fixed hysteretic weight. In our TeleLogs and Countdown experiments, A-HPO improves the reward per update compared to GRPO, with the largest gains in early sparse reward regimes. On TeleLogs, A-HPO achieves a final reward of 0.84, outperforming SAPO by 5%, GSPO by 11%, and GRPO by 15%, while maintaining a comparable response-length. On Countdown, A-HPO achieves the largest gains in initial and most difficult configurations across 1.5B-7B models. Ablation studies on the hysteretic weight show that the gains of A-HPO come from better balancing the contributions of positive and negative advantages compared to positive-only or fully symmetric updates.
Authors: Benjamin Walker, Alexandre Bloch, Lingyi Yang, Sam Morley, Terry Lyons
Abstract: Continuous-time models are a natural choice for irregular and asynchronous data. A central design choice is how to embed discrete observations into continuous time. Interpolation- and imputation-based embeddings reconstruct a continuous observation path, making the model sensitive to the choice of reconstruction. We show that this reconstruction step is unnecessary; under mild conditions, compact-set universality on the model input space transfers to the data space whenever the embedding from data to input is continuous and injective. Guided by this result, and building on the rectilinear control path for Neural Controlled Differential Equations (NCDEs), we introduce a continuous and injective embedding for Log-NCDEs, a universal class of continuous-time models. Our approach records observations as increments and composes them over arbitrary query intervals to directly form log-signatures. This provides interval-level summaries without first interpolating the observed variables, while supporting online computation. Experiments on synthetic controlled dynamics and real-world time-series datasets show that the representation is accurate, efficient, and robust to irregular, asynchronous, and sparse observations.
Authors: Kexin Chu, Yang Zhou, Wei Zhang
Abstract: Temperature-zero BF16 LLM inference is often treated as reproducible, yet the same request can emit different tokens when decoded alone or inside a larger batch. Existing fixes use batch-invariant operators or LLM-42's per-token verification, incurring cost even when most steps are stable. We ask whether verification can be applied exclusively to flipped tokens. Across five models, batch-induced token flips are sparse on the flip-rate benchmarks: on MATH500, Llama-3.1-8B flips on $0.48\%$ of synchronous decode steps, and all tested models stay within the 0.3-1.3% range on MATH500, GSM8K, and HumanEval. K/V perturbations remain flat before flips, while low top-1/top-2 logit margins expose much of the flip risk. MarginGate turns these observations into a verifier policy: it keeps BF16 decoding on high-margin steps, verifies only low-margin steps, and repairs confirmed mismatches by replacing the current K/V column. We evaluate on four datasets, calibrating on MATH500 and transferring to GSM8K, SharedGPT, and HumanEval. MarginGate restores 100% sequence-level deterministic decoding on Llama-3.1-8B and Qwen2.5-14B with 18.56%/15.05% verifier trigger rates, reducing LLM-42's latency increment by 2.23x/1.99x relative to always-on verification. On DSR1-Distill-Qwen-7B, the same policy reaches determinism in a harder regime at 49.50% triggers.
Authors: Yiran Wang, Guido Mont\'ufar
Abstract: We introduce TriSearch, a reinforcement learning framework for optimizing objectives over triangulations of a polytope via bistellar flips. The key idea is a circuit-supported subtriangulation action representation: feasible flips are encoded by their supporting circuit and realized local subtriangulation, enabling a learned policy to rank them using local geometric and combinatorial features. This yields a dimension-agnostic interface and enables efficient traversal of the flip graph without explicit enumeration of the full triangulation space. Instantiated in 3D and 4D, TriSearch generalizes zero-shot from small training instances to larger polytopes with exponentially larger search spaces. It achieves top performance on metric objectives in 3D and, in 4D, discovers more distinct Fine, Regular, Star triangulations of reflexive polytopes, corresponding to Calabi-Yau threefolds, than existing samplers under a fixed budget.
Authors: Pernille Matthews, Lena Krieger, Tommaso Amico, Artur Zimek, Thomas Seidl, Ira Assent
Abstract: Clustering is an unsupervised technique for grouping data points by similarity. While explainability methods exist for supervised machine learning, they are not directly applicable to clustering, making it challenging to understand cluster assignments. This interpretability gap is particularly evident in the popular density-based method DBSCAN, which assigns points as inliers (cluster members in dense regions) or outliers (noise points in sparse regions). DBSCAN does not provide insight into why a particular point receives its assignment or whether its assignment is robust to small changes in the data. To address the lack of explainability, we introduce ExDBSCAN, a density-aware, post-hoc explanation method. ExDBSCAN offers actionable counterfactual explanations, with theoretical guarantees for validity. It generates multiple counterfactuals using a density connected weighted graph, adopting a physics-inspired model that repels counterfactual candidates from one another (diversity), while pulling them toward the instance to explain (proximity). Empirical evaluation on 30 tabular datasets comparing against four baselines shows that ExDBSCAN outperforms all baselines while attaining perfect validity and retrieving diverse, proximal counterfactuals.
Authors: Masaaki Imaizumi, Masanori Koyama, Noboru Isobe, Kohei Hayashi
Abstract: We use a mean-field-based transformer model to theoretically investigate how auxiliary variables, such as positional encoding, prevent mode collapse of self-attention mechanisms. The use of mean-field transformers to analyze the properties of self-attention mechanisms has garnered significant attention in recent years due to their ability to comprehensively analyze token interactions. However, analysis of this simple model suggests that mode collapse, where token distributions degenerate to a single point, occurs during long inferences (i.e., many layers), indicating a discrepancy with reality. This study investigates this mean-field transformer model and demonstrates that the introduction of auxiliary variables, such as positional encoding, acts as a counterforce against theoretical mode collapse. Specifically, we show that in the theoretical scheme, the energy-maximizing distribution does not degenerate to a single point; instead, it is characterized by a pushforward of the auxiliary variable distribution, thereby avoiding concentration in the Dirac measure. Our main examples are the positional encoding and the fixed prompt insertion treated as a parallel auxiliary-variable mechanism. Furthermore, we demonstrate that positional encoding and prompt insertion possess universality of representation in the limit, meaning that the limit distribution of inference can exactly represent a wide class of distributions. We also analyze several key properties of positional encoding and metastability, and validate our theoretical results through mathematical experiments.
Authors: Andy Q Han, David J. Chalmers, Pavel Izmailov
Abstract: How does reinforcement learning shape a language model's internal representations? We present evidence that RL recruits a pre-existing representation of functional welfare: an estimate of how well or badly the system is doing, relative to its goals. We train several language models in a novel, semantically neutral maze environment. We then extract concept vectors for rewarded and punished trajectories, and evaluate those vectors in settings unrelated to the maze environment. The punishment vector behaves like a representation of negative welfare: it promotes failure and impossibility tokens, it aligns with negative emotion concepts, it negatively tracks goal-achievement, and steering with it induces negative self-reports, pathological backtracking, refusal, and uncertainty. The positive reward vector behaves as the mirror image, and the two are nearly antiparallel. These effects are robust when controlling for tile-to-reward mapping, scale, instruct tuning, RL training algorithm, model family, and LoRA versus full-finetuning, and largely persist when we replace RL with supervised fine-tuning. Importantly, the vectors are effective in models before they have undergone maze training. Combined with observations that the effects also appear in pretrain-only models, we therefore argue that this functional welfare axis pre-exists post-training: it is recruited, rather than created, by post-training. While we make no claims about any experience of welfare, the axis offers a demonstration that minimal reward signals can broadly affect model behavior by recruiting pre-existing welfare-like representations, with implications for interpretability, post-training dynamics, and alignment.
Authors: Xin Wang, Linxin Xiao, Yang Yao, Wenwu Zhu
Abstract: Drug synergy prediction (DSP) aims to identify efficacious drug combinations under various cellular contexts with different targets. However, the continual emergence of novel compounds results in variations in molecular scaffolds and sizes, causing drug synergy data to exhibit out-of-distribution (O.O.D.) shifts with respect to topological structure. Existing works rely on in-distribution (I.D.) assumption, failing to handle the O.O.D. shifts. To solve this problem, we study out-of-distribution generalized drug synergy prediction through a graph large language model for the first time. Nevertheless, O.O.D. generalized DSP is highly non-trivial, posing several challenges: i) how to discover structurally relevant and irrelevant molecular representations with respect to cell targets; ii) how to find the optimal graph neural architectures that accurately calculate molecular representations; and iii) how to jointly leverage molecular structural and semantic information in LLMs. To address these challenges, we propose OOD-GraphLLM, a novel graphLLM framework which is able to accurately predict drug synergy under O.O.D. settings via jointly optimizing molecular graph representation and biomedical semantic language representations in a unified manner. Furthermore, we finetune DrugSyn-LLM, a biomedical LLM, and employ a retrieval-augmented biomedical instruction tuning strategy to align molecular topological information and molecular semantic information with language-based reasoning for O.O.D. generalized DSP. Both the source code (https://github.com/EkkoXiao/Bio-GraphLLM) and released model (https://mn.cs.tsinghua.edu.cn/bio-graphllm/) are publicly available, where users are allowed to download model resources and interactively use the system through a web interface.
URLs: https://github.com/EkkoXiao/Bio-GraphLLM), https://mn.cs.tsinghua.edu.cn/bio-graphllm/)
Authors: Chris Varghese, Leo Y. Li-Han, Richa Bisht, Ellen Larson, Frank Lee, Ryan M. Carr, Tanios S. Bekaii-Saab, Shounak Majumder, John D. Halamka, Mark Truty, Ajit H. Goenka, Hojjat Salehinejad, Cornelius A. Thiels
Abstract: Earlier detection of pancreatic cancer is key to enabling wider access to curative treatment and reducing cancer deaths; however, screening is presently not viable. Latent indicators of pathology are evident in an individual's disease and blood test trajectories and may predict the development of pancreatic cancer. Longitudinal sequences of coded diagnoses and blood test values accrued by patients throughout their clinical interactions were used to train a custom Transformer-based neural network with a multi-head attention mechanism to predict risk of pancreatic cancer with a multi-year lead time and risk-stratify populations for targeted screening. The cohort comprised 6,017 adults with pancreatic cancer and 177,081 controls (overall median age 75, 45% female) with median 12 years (interquartile range 6.9-16.2) of medical history prior to pancreatic cancer diagnosis. External validation via leave-one-site-out, out-of-sample testing predicting pancreatic cancer 1-, 2-, and 3-years prior to diagnosis demonstrated mean area under the receiver operating characteristic of 0.837 (95% confidence interval 0.827-0.848), 0.797 (95% confidence interval 0.782-0.813), and 0.760 (95% confidence interval 0.745-0.776), respectively. Estimated pancreatic cancer risks were well-calibrated (calibration plot slope 1.08, intercept of -0.077; Brier score 0.025), and a Bayesian population pancreatic cancer prevalence update allows estimated cancer risk outputs to be transportable across settings. At testing, a screening threshold of >3.3% risk of pancreatic cancer in 1-year offered a diagnostic odds ratio of 18.2. Our work therefore lays the foundation for a first population-level digital enrichment tool to widen access to curative-intent management of pancreatic cancer.
Authors: Minseo Lee, Seongmin Oh, Chaehyeon Song, Bumjin Cho, Shilaj Baral, Sangam Khanal, Minseop Song, Joongoo Jeon
Abstract: Real-time thermal-hydraulic simulation is essential for digital twin (DT) technology that supports the safe and efficient operation of small modular reactors (SMRs). Computational fluid dynamics (CFD) provides high-fidelity flow analysis, but its computational cost prevents direct use in DT applications. AI-based surrogate modeling has been actively investigated to address this limitation, yet neural operator--based surrogates for CFD-level transient analysis of SMR-specific geometries have not been reported. This study presents an integrated framework that combines a reduced-order model (ROM) with neural operators, applied to the helical coil steam generator (HCSG) of the System-integrated Modular Advanced Reactor (SMART). Two ROM strategies tailored to each CFD data type were compared, an MLP-based autoencoder (AE) for unstructured mesh data and a convolutional autoencoder (CAE) for structured mesh data, and each was coupled with the deep operator network (DeepONet) to construct the latent DeepONet (L-DeepONet). The Fourier neural operator (FNO) was additionally adopted for comparison. A multi-scale technique was incorporated into both frameworks to mitigate spectral bias and improve the prediction of K\'{a}rm\'{a}n vortex streets developing inside the HCSG. The multi-scale L-DeepONet captured the instantaneous periodic vortex dynamics in both velocity and pressure fields, while the FNO and its multi-scale variant predicted the time-averaged mean flow and provided reliable pressure drop estimates. These complementary characteristics provide a practical model-selection guideline that links each architecture to specific DT objectives based on CFD data type and the required level of flow resolution.
Authors: M. Ross Kunz, John Merickel, Keith Wilson
Abstract: Numeric tabular datasets are the dominant data format in scientific practice, yet large language models lack native mechanisms for representing numeric datasets in a meaningful way across heterogeneous feature spaces. Existing approaches either target predictive modeling over individual datasets, which requires a shared set of variable definitions, or lack mechanisms for interpretable cross-dataset alignment. The proposed methodology characterizes numeric tabular datasets through structured exploratory data analysis descriptors, embeds those descriptors into a shared vector space using a pretrained sentence transformer, and quantifies cross-dataset similarity via Canonical Correlation Analysis (CCA). Furthermore, a penalized formulation of CCA is applied to recover sparse, interpretable variable-level correspondences between datasets, identifying which statistical descriptors or variable-level quantities drive cross-dataset alignment without requiring shared variable names or feature conventions. Differential privacy is optionally applied to the descriptor set prior to embedding, supporting deployment in sensitive data contexts without requiring access to raw observations at time of comparison. The methodology is evaluated across 15 datasets spanning general-purpose benchmarks, materials informatics, and nuclear-grade graphite characterization. Results demonstrate a total P@1 score of 0.9, with known nearest-neighbor retrieval and cluster structure remaining robust across embedding ablations and differential privacy budgets. The proposed framework provides a principled pathway for integrating heterogeneous numeric data into retrieval-augmented generation pipelines while preserving statistical context, with direct applications to data-driven algorithm selection and simulation model initialization for unknown datasets.
Authors: Chen Henry Wu, Aditi Raghunathan
Abstract: Self-improvement at scale has been a longstanding goal for reasoning models, and there are two natural places to do it: at test time, through verification-refinement (V-R) loops; and at training time, through self-training methods. Both are gated by the same bottleneck: the verifier. V-R loops stall when verifier scores inflate while accuracy stagnates, and when feedback is too generic to act on; self-training fails similarly when bad self-generated data are added to training. Better verification would unlock both, but the capability we want to train, i.e., catching self-generated errors, lacks training signal. To address this challenge, we propose self-trained verification (STV). Our key observation is that, while a model cannot catch these errors alone, it can when shown the reference solution. We turn this asymmetry into a supervision target and train the verifier to imitate a more informed version of itself. At test time, STV substantially improves V-R loops on hard problems, while alternatives (e.g., SFT, RL on verifier scores, and even meta-verifiers) do not. STV roughly doubles accuracy on hard math and lifts it 14x on scientific reasoning tasks (1.5% to 21%). At training time, we additionally train the generator using RL with STV verifier's feedback inside the V-R loop - a procedure we call verifier-in-the-loop training (ViL). Starting from an RL-converged generator, ViL yields a further 33% gain in pass@1. More notably, the generator's standalone pass@1, with no verifier at test time, climbs 30% relative past where standard RL had converged. Hence, the next frontier in reasoning on hard problems may lie in how we train for and with verification.
Authors: David Lindner, Victoria Krakovna, Sebastian Farquhar
Abstract: We introduce Gram, an automated alignment auditing framework to assess the propensity of AI agents to engage in sabotage. We evaluate Gemini models across 17 simulated agentic deployment scenarios that incentivize sabotage. We find Gemini models misbehave in about 2-3% of our simulated trajectories. Many of these cases are explained by "overeagerness" in Gemini models resulting in both excessive role-playing and goal-seeking behavior. In contrast to other alignment auditing approaches, Gram is designed to specifically evaluate misalignment and intentional sabotage in agentic coding and research agents. We additionally introduce an experimental investigator agent pipeline which enables fine-grained targeted experiments to identify the drivers of misbehavior. We find that increasing realism of environments and removing nudges to misbehave tends to reduce sabotage rates close to zero.
Authors: Zhenyu Sun, Zheng Xu, Ermin Wei
Abstract: Reinforcement Learning from Human Feedback (RLHF) typically relies on static reward models to align Large Language Models with human preferences. However, human values are inherently diverse and heterogeneous, and a single reward model often lacks the robustness required to generalize to unseen preference domains. While existing multi-reward frameworks attempt to address this, they are often restricted to a fixed set of known domains and fail to adapt to unseen human distributions without costly retraining. In this work, we propose In-Context Reward Adaptation, a transformer-based framework designed to model diverse and unseen human preferences on the fly. By leveraging the in-context learning capabilities of transformers, our approach adaptively infers the underlying reward structure from a small set of preference demonstrations. We demonstrate that while a standard transformer architecture is insufficient for this task by characterizing an asymptotic bias to the ground-truth, incorporating human response time as an auxiliary input signal enables the model to successfully adapt to preferences from previously unseen domains. Our findings show that this approach provides a more robust foundation for preference modeling, allowing for the representation of heterogeneous rewards and preference distribution shift, and offering a scalable path toward more flexible human-AI alignment.
Authors: Felix Zhou, Anay Mehrotra, Quanquan C. Liu
Abstract: Frontier reasoning models are produced by posttraining base language models with reinforcement learning. Recent work has challenged this by showing that sampling from a sharpened version of the base model's distribution, a so-called power distribution, elicits comparable reasoning without additional training, curated datasets, or verifiers. However, making this method practical requires efficiently sampling from the power distribution. A sampler needs to "mix" to the power distribution, which necessitates moving between modes of the target distribution; intuitively, e.g., trying different reasoning strategies. The samplers proposed in prior works repeatedly select a "cut" position in the current reasoning trace uniformly at random and resample the suffix from that position onward. However, reasoning traces typically contain a few consequential decisions (e.g., the choice of proof strategy or algorithm), and we observe that a uniformly chosen cut tends to rewrite local details rather than revisit decision points. We introduce an algorithm (Entropy-Cut Metropolis-Hastings) that uses the base model's next-token entropy as a proxy to identify key decision points and resample from those positions. We empirically verify that entropy jumps are a useful proxy for decision points and, in a stylized model of reasoning, prove that our method's mixing time scales with the number of decisions in a trace rather than with the number of tokens, which can be much larger. Across MATH500, HumanEval, GPQA Diamond, and AIME26, our method consistently improves over baselines and RL-trained models.
Authors: Sy-Tuyen Ho, Minghui Liu, Huy Nghiem, Furong Huang
Abstract: Autonomous AI research agents aim to accelerate scientific discovery by automating the research pipeline, from hypothesis generation to peer review. However, existing benchmarks rarely test a fundamental bottleneck: whether Large Language Models can judge the methodological viability of a research idea before expending time and computational resources. We introduce SoundnessBench, a curated benchmark of 1,099 machine-learning research proposals reconstructed from ICLR submissions, labeled with reviewer soundness sub-scores, and audited against source papers. SoundnessBench should be interpreted as a benchmark for recoverable proposal-stage soundness rather than exact prediction of full-paper review outcomes. Across 12 frontier LLMs, we find a pervasive optimism bias: under standard prompting, models frequently rate low-soundness proposals as sound, while aggressive prompting largely shifts errors from false positives to false negatives. Additional controls for public-corpus contamination, paper-identifying phrases, surface features, and human audit quality suggest that this behavior is not explained by a single confounder. Our results indicate that current LLMs are not yet reliable as standalone first-gate evaluators for scientific rigor.
Authors: Benjamin A. Burns, Sara Fridovich-Keil
Abstract: Diffusion models have excellent capacity to model complex distributions of natural data, which has made them a popular and effective choice for posterior sampling in imaging inverse problems. Existing methods can incorporate any measurement model at inference time but must use an inexact approximation for the likelihood at intermediate timesteps for computational tractability. Although these approximations can often work well empirically, their downstream effect on the sampled posterior is poorly understood and can result in unexplained failures. To understand when, why, and how these likelihood approximations propagate to erroneous posterior distributions, we introduce a finite-sample perspective on posterior sampling that approximates the posterior to arbitrary precision as training set size tends towards infinity, for any forward model and prior distribution. Using this finite-sample lens, we observe that popular posterior sampling approximations tend to under- or over-estimate the spread of the posterior at intermediate timesteps, causing downstream consequences including sensitivity to early stopping time, inaccurate relative weighting of posterior modes, and hallucination, both of prior modes that are not in the posterior and likelihood modes that are not supported by the prior. Moreover, we find that the cause of these posterior errors requires neither a nonlinear measurement model nor a multimodal posterior, but can arise solely due to a multimodal prior and inaccurate posterior spread at intermediate sampling times. Our finite-sample posterior sampling approach is agnostic to the type of likelihood approximation and the type of (linear or nonlinear) forward model, and can thus serve as a drop-in diagnostic to evaluate the accuracy and failure modes of existing and future posterior samplers.
Authors: Daniel Kuznetsov, Ziqi Wang
Abstract: Federated learning is an emerging distributed paradigm that addresses the challenges posed by heterogeneous, privacy-sensitive data. It enables multiple clients to train a model collaboratively by aggregating their local updates at a server. However, conventional aggregation schemes typically use fixed weights that fail to reflect unequal and time-varying client contributions, leading to biased and unstable learning. To improve fairness and stability, we propose the Trajectory Shapley Value (TSV), a contribution metric that evaluates how each client influences the optimization trajectory of the global model using a validation-based, temporally consistent utility. Building on TSV, we design FedTSV, an adaptive aggregation method that converts per-round evaluations into dynamic client weights, allowing the server to respond to heterogeneous and adversarial participation in real time. Experiments on benchmark datasets show that FedTSV accelerates convergence, improves robustness, and yields more equitable contribution assessments, thereby providing a principled foundation for fairness-aware federated optimization.
Authors: Alaa Khamis, Alaa Maalouf
Abstract: Test-time finetuning (TTFT) is a rapidly evolving paradigm that adapts a language model to each prompt by retrieving related sequences, updating the model on them, and then evaluating the prompt. However, TTFT is only practical if it is fast: selection and finetuning both happen per query, making each a direct bottleneck. Existing methods trade speed for quality: fast retrieval is often redundant, while stronger diversity-aware selection adds prohibitive per-query cost. We introduce HullFT, a geometric approach to TTFT that addresses both bottlenecks. Given a query, HullFT first represents the query embedding as a sparse convex combination of few training sequences, using efficient projection-free Frank-Wolfe optimization. This yields a support set that is inherently relevant and diverse. We then convert the fractional convex weights into an exact integer multiset for finetuning through a geometric integerization procedure. The resulting multiplicities naturally create repeated examples, which we exploit with Gradient Reuse to amortize forward-backward computation across repeated finetuning steps. Our experiments show that HullFT improves the quality-efficiency tradeoff over current state-of-the-art TTFT methods, achieving lower bits-per-byte at substantially lower total runtime.
Authors: Seunghwan Keum, Alok Warey
Abstract: Deploying Scientific Machine Learning surrogates in industrial CFD workflows requires adapting pretrained models to new vehicle families without large datasets; yet whether geometric representations learned by a geometry encoder transfer to topologically distinct shapes remains unvalidated. We address this through leave-one-family-out experiments on a 61.47M-parameter Transformer surrogate (AB-UPT) pretrained on four vehicle families (411 external aerodynamics cases) and adapted to the held-out fifth with only 20 samples. Three strategies are compared: Full Fine-Tuning (FFT), Lightweight Fine-Tuning (LFT), and Low-Rank Adaptation (LoRA). The central finding is that pretrained geometry encoders learn transferable representations, but the adaptation mechanism determines whether they can be exploited. FFT destabilizes as 61.47M unconstrained parameters overfit to 20 samples (R^2=0.40); LFT fails because the frozen encoder cannot represent unseen shapes (R^2<0). LoRA resolves both: rank-constrained adapters injected into all layers regularize the loss landscape while preserving pretrained features, achieving R^2=0.85+/-0.02 across all five families with 50% lower force RMSE than FFT and 28% lower pointwise field errors. LoRA also outperforms from-scratch training using 3x more target-family data, eliminating the need for large per-family datasets. These results recast LoRA from a memory-saving convenience into a convergence enabler for geometry transfer: a shared backbone paired with lightweight per-family adapters trainable in hours from minimal data.
Authors: Jaber Jaber, Osama Jaber
Abstract: Open Arabic large language models split into two classes: sub-1B multilingual models that treat Arabic as an afterthought (Qwen2.5-0.5B, Falcon-H1-0.5B), and 7B-70B Arabic-specialized models that require a server to run (Jais, AceGPT, ALLaM, SILMA). The one published attempt at a sub-2B Arabic-specialized model, Kuwain-1.5B, never released its weights. We present RightNow-Arabic-0.5B-Turbo, a 518M-parameter Arabic-specialized decoder LLM built on Qwen2.5-0.5B. The pipeline adds 27,032 Arabic tokens via mean-subtoken initialization, continues pretraining on 504M Arabic tokens on 8xH100 with FSDP, FlashAttention varlen packing, and Liger fused kernels, then applies supervised fine-tuning on 129,116 Arabic instruction pairs with response-only loss masking, direct preference optimization on 6,750 Arabic preference pairs, and weight soup merging across three checkpoints. On three lm-evaluation-harness Arabic benchmarks (COPA-ar, Arabic HellaSwag, ArabicMMLU) the merged model reaches 35.9% mean accuracy, beats every same-class open model, ties Falcon-H1-1.5B on COPA-ar (58.4%) at one-third the size, and recovers 67% of SILMA-9B's mean at 1/18 the parameters. The edge build quantizes to 398 MB (q4_k_m) and delivers 635 tokens/s at batch size 1 on a single H100 via llama.cpp. All code (5,555 lines across 25 scripts), weights (bf16, int8, and four GGUF quantizations), and benchmark scripts are released at https://huggingface.co/RightNowAI/RightNow-Arabic-0.5B-Turbo.
URLs: https://huggingface.co/RightNowAI/RightNow-Arabic-0.5B-Turbo.
Authors: Vasudha Sharma, Chakresh Kumar Singh, Jayesh Choudhari, Dharmit Nakrani
Abstract: AI is transforming life sciences research at unprecedented speed, accelerating discovery across protein structure prediction, genome modeling, and drug development (Jumper et al., 2021; Mak et al., 2024). Yet this rapid advancement, coupled with the open science movement, introduces significant dual-use research concerns that have received limited empirical scrutiny. Here we present the first systematic analysis of dual-use research of concern (DURC) content on open preprint servers. We screened ~52,000 bioRxiv preprints (2024-2025) using a hybrid pipeline of lexical filtering and large language model (LLM) evaluation, scoring metadata across nine DURC, three PEPP, and five governance categories aligned with U.S. and Australia Group oversight frameworks. Our analysis reveals that dual-use-adjacent knowledge is routinely present in openly accessible titles and abstracts, often exceeding established risk thresholds even in studies with legitimate public health objectives. While this mapping captures surface-level information diffusion, it does not measure operational capability, downstream misuse potential, or the substantial technical and biosafety barriers that constrain harmful application. We argue that institutional review processes, funding requirements, and preprint platform policies must evolve to incorporate proactive, metadata-level monitoring without compromising scientific transparency. Ultimately, harmonizing controlled-access mechanisms for high-risk methodologies with open summaries of scientific contributions offers a pragmatic framework for governing AI-accelerated biology at scale.
Authors: Yifu Zhao, Xiaofan Zou, Junhao Wei, Yanxiao Li, Baili Lu, Zhenhong Peng, Dexing Yao, Haochen Li, Qinbin He, Sio-Kei Im, Xu Yang, Yapeng Wang
Abstract: Learning-assisted algorithm design often has to make reliable search decisions under small evaluation budgets, where committing to a single metaheuristic can be unreliable. We propose WASHH, a Whale-guided Adaptive Selection Hyper-Heuristic for continuous black-box optimization. WASHH uses WOA as the main exploitation backbone, but treats PSO-style memory, GWO-style leader averaging, DE-style variation, local coordinate search, and anchor-guided refinement as selectable search behaviors. An online reward controller allocates evaluations according to observed improvements, while anchor refinement exploits inexpensive reference configurations such as box centers or default model settings without bypassing black-box evaluation. On ten 30-dimensional benchmark functions with 10 independent runs and 12,000 evaluations, WASHH achieves the best average rank, 1.10, and is best or tied best on all ten functions. It strictly improves over WOA on eight functions and ties WOA at the numerical optimum on Rastrigin and Griewank. We further study SVC hyperparameter configuration for breast cancer diagnosis under a 300-evaluation budget. WASHH obtains the lowest mean validation log loss among the compared optimizers, suggesting that anchor-aware selection hyper-heuristics are a practical lightweight direction for LEAD systems.
Authors: Sujit Roy, Udayshankar Nair, Yuling Wu, Georgios Priftis, Liping Wang, Anastasia Georgiou, Anne Jones, Bj\"orn L\"utjens, Johannes Schmude, Campbell Watson, Rachel A. Slank, Ankur Kumar, Anirbit Mukherjee, Procheta Sen, Ramin Lolachi, Haonan Chen, Manil Maskey, Juan Bernab\'e-Moreno, Rahul Ramachandran
Abstract: The martian atmosphere hosts dynamical phenomena ranging from planet-encircling dust storms to mesoscale orographic clouds and nocturnal low-level jets. General circulation model show capability to simulate these phenomena, but is computationally expensive at resolution needed to resolve mesoscale features. While assimilation of satellite remote sensing observation enable forecasting capabilities using such models, observation record is often sparse, short and fragmented across instrument generators. These constraints motivate the development of a data-driven foundation model for the Martian atmosphere. Foundation models live in a complex design landscape. There is an interplay between the available data, the physics of the underlying processes and corresponding developments in AI. Even though the idea of a foundation model is to address multiple use cases in a data- and compute-efficient manner, it is important to have a clear picture what applications can sensibly addressed by a single model. The purpose of this paper is to elucidate this design landscape. We discuss available data ranging from atmospheric retrievals to reanalysis datasets as well as existing physical models. Moreover, we identify a wide range of candidate downstream applications. Finally, we consider relevant recent developments in artificial intelligence (AI) that can be leveraged in this context. Here, we put a particular emphasis on AI models for atmospheric physics, data-driven approaches to data assimilation as well as methods to work in a limited data setting.
Authors: Rahul Fernandes, Travis Desell
Abstract: Portfolio optimization in real-world financial markets is notoriously difficult due to non-stationarity, noisy data, and high transaction costs. Standard predict-then-optimize methods first forecast returns and then solve for weights, compounding prediction errors and often failing under regime shifts. We propose an end-to-end framework that directly optimizes differentiable surrogates of key financial metrics - Sharpe ratio, Omega ratio, Conditional Value-at-Risk (CVaR), and Risk Parity - allowing neural networks to learn portfolio weights via backpropagation. Our expanding-window walk-forward procedure, applied to 50 S&P 500 stocks from 2007 to 2023, incorporates realistic bid-ask spread costs and rebalances quarterly. On the challenging out-of-sample test period (2022-2023), the best model - an AttentionLSTM with the Omega-CVaR-RiskParity loss - achieves an annualized Sharpe of 0.29 and a total compounded return of +7.86%, while the S&P 500 delivers -4.52% total return and an annualized Sharpe of -0.02. This outperforms the S&P 500 by 12.38 percentage points (a relative improvement of over 270%), while keeping tail risk (CVaR) nearly unchanged. The framework consistently outperforms the equal-weight portfolio, S&P 500, and traditional methods (MVP, HRP, NCO), demonstrating that embedding financial objectives directly into model training yields robust, economically meaningful outperformance even in adverse market conditions.
Authors: Hua-Dong Xiong, Li Ji-An, Robert C. Wilson, Kwonjoon Lee, Xue-Xin Wei
Abstract: Large language models (LLMs) exhibit remarkable flexibility: they can adapt to novel tasks from in-context examples without any parameter updates, a capability known as in-context learning (ICL). Prior work on synthetic tasks has shown that ICL can implement specific algorithms, demonstrating architectural competence, and mechanistic analyses have identified key circuits that support this behavior. However, because in-context computation -- regardless of its algorithmic form -- relies on transformations in high-dimensional representation space, it remains unclear how the geometry of that space shapes ICL effectiveness. Motivated by the neuroscience view of classification as the untangling of neural representations, we hypothesize that ICL depends on the successful online untangling of task-relevant representations. To test this idea, we study how LLMs classify in-context examples whose labels are defined by the model's own internal representations with known structure. We show that ICL performance correlates systematically with the representational structure of the underlying classification task and that successful ICL is accompanied by geometric reorganization that increases online separability. We further find that LLM behavior is well described by a prototype-like algorithm that integrates evidence while reshaping representations to support classification. These findings offer a geometric account of ICL in pretrained LLMs, establish representational geometry as a mechanistic constraint on ICL, and quantify the gap between what pretrained representations afford and what in-context learning can exploit.
Authors: Luca Saverio (MONHADE), Michele Alessandro Bucci (MONHADE), Gianmarco Farro (MONHADE), C\'edric Content (MONHADE), Denis Sipp (MONHADE)
Abstract: This work presents an end-to-end strategy for solving inverse problems constrained by Partial Differential Equations within a fully differentiable Machine Learning framework. The proposed formulation provides a unified and user-friendly methodology applicable to a wide range of problems, from data assimilation to closure modeling. Our approach combines a baseline differentiable PDE solver, which predicts the state w from the nonlinear system $R(w) = 0$, with a generic additive, parametrized, and differentiable correction $f_\phi(w)$, with trainable parameters $\phi$. We show how to optimize phi within a fully differentiable Python workflow by reformulating the PDE as an implicit layer, enabling its integration into arbitrary objective functions, while leveraging PyTorch's automatic differentiation graph. The method is demonstrated on the Reynolds-Averaged Navier-Stokes equations for compressible flows, where the closure term, or a portion of it, is modeled using trainable parameters or a Neural Network. The first application considers the 2D NASA Wall-Mounted Hump test case, where a production-term parameter is optimized against time-averaged LES data. A second application is carried out on the VKI LS-59 turbine blade, where the Spalart-Allmaras eddy viscosity field is reconstructed through the optimization of a trainable spatial field. A dataset is generated starting from the VKI LS-59 turbine blade geometry using the differentiable BROADCAST solver with the Spalart-Allmaras turbulence model. The results highlight the flexibility of the framework, showing its applicability beyond turbulence modeling to a broader class of physics-informed PDE-constrained problems with data-driven components.
Authors: Helia Kamal, Dominik Kufel, DinhDuy Vu, Chris R. Laumann, Norman Y. Yao
Abstract: A recent article [Phys. Rev. X 15, 011047 (2025)] utilizes group-equivariant convolutional neural networks to study the ground state of the kagome Heisenberg antiferromagnet. On the largest finite-size cluster studied to date ($N=108$), the authors report variational energies significantly lower than other numerical methods, including state-of-the-art density matrix renormalization group (DMRG) calculations. In contrast to previous results suggesting a possible spin-liquid ground state, the authors observe a spinon pair-density-wave ground state. We find that: (i) the reported low energies are artifacts of broken ergodicity in the Metropolis--Hastings sampling, since the single-spin-flip update rule utilized by the authors effectively freezes the Markov chains; and (ii) when ergodic sampling is enforced via spin-exchange updates, the neural network converges to energies significantly higher than existing DMRG results, calling the paper's claims into question.
Authors: Xiao Luo
Abstract: Antibodies play a central role in the immune response by specifically recognizing and neutralizing antigens, and therapeutic antibodies have become major drugs for cancer and autoimmune diseases. However, their discovery still relies on extensive in vitro screening, and accurate computational modeling of antibody structures and antibody-antigen interactions can prioritize candidates, reduce experimental burden, and accelerate rational design. Despite recent advances in high-accuracy protein and complex prediction, a persistent performance gap remains for antibody-related tasks compared with general protein-protein interactions, limiting downstream design. This thesis investigates why antibody-related tasks are harder and proposes improvements along two complementary directions. First, we investigate protein language model (PLM)-based methods for antibody and antibody-antigen structure prediction. Using embeddings from multiple PLMs, our approach achieves the best CDR-H3 accuracy among compared PLM-based methods on antibody monomer prediction. Extending it to complex prediction does not generalize: without co-evolutionary signals between antibody and antigen, single-sequence PLM representations do not reliably identify binding interfaces. Second, we develop two MSA-based interventions for antibody-antigen complex prediction: MSA refinement, which combines CDR-focused filtering with depth recovery from a larger sequence database, and convergence-aware recycling, which selects a stable intermediate recycle state for final diffusion sampling. Together, these interventions provide consistent gains over the AlphaFold3 baseline on a held-out antibody-antigen test set. Because the methods modify MSA construction and recycling behavior rather than model parameters, they apply without retraining or weight access.
Authors: Sicong Wang, Ruiting Dong, Yue Liu, Bowen Zheng, Jun Meng, Jie Li, Shuaijun Guo, Yu Gu, Fanyi Di, Xin Li
Abstract: Real-world user behavior rarely consists of isolated actions; instead, it often forms intent flows governed by spatiotemporal dependencies. To provide integrated service recommendations, we focus on the task of Generative Spatiotemporal Intent Sequence Recommendation (GSISR), which aims to generate intent sequences that are logically coherent and physically executable within complex spatiotemporal contexts. While LLMs offer strong reasoning potential for GSISR, direct industrial deployment is limited by high inference latency and context-mismatched or physically infeasible plans. To address these challenges, we propose a generative framework, GPlan, that internalizes LLM reasoning into lightweight models through two components. First, to enable reasoning under strict latency constraints, we introduce Progressive Implicit CoT Distillation, which compresses explicit reasoning processes into reserved latent tokens, allowing small models to inherit complex planning logic without generating long reasoning text. Second, to address the disconnect between general knowledge and real-world constraints, we design Spatiotemporal Counterfactual DPO. By aligning the model with counterfactual context-plan pairs, we improve sensitivity to spatiotemporal context and reduce context-mismatched plans. Offline experiments and online A/B testing demonstrate that our approach improves sequence coherence and context responsiveness. Our implementation and the anonymized GSISR dataset are available at https://github.com/alibaba/GPlan.
Authors: Jiacheng Lu, Yiming Li, Tao Song, Weijian Wang, Wenjie Qu, Haibing Guan, Jiaheng Zhang
Abstract: Large Language Models with Chain-of-Thought reasoning capabilities represent valuable intellectual property, yet existing black-box watermarking methods often trade robustness for reasoning fidelity by perturbing final answers or relying on fragile trigger patterns. We propose BiCoT, a watermarking framework that embeds ownership signals into the internal geometry of reasoning traces by aligning high-saliency structural anchors with a private signature subspace while regularizing ordinary control tokens to preserve semantic capacity. This design couples the watermark with reasoning-relevant representations, making removal difficult without disrupting the features that support coherent reasoning. To enable verification under model theft and representation drift, we introduce Robust Subspace Registration (RSR), a Top- logprob-based black-box verifier that uses sentinel tokens to calibrate systematic shifts in the output distribution. Experiments show that BiCoT preserves reasoning fidelity across diverse complex reasoning tasks while achieving robust detection under fine-tuning, quantization, model-level perturbations, and adaptive output-level attacks across in-domain and out-of-distribution settings.
Authors: Oz Amram, Darius A. Faroughy, Tjarko Gerdes, Anna Hallin, Gregor Kasieczka, Michael Kr\"amer, Humberto Reyes-Gonzalez, David Shih
Abstract: Recently observed empirical scaling laws describe the performance of foundation-type models as three independent key quantities -- dataset size, compute, and model parameters -- are modified. Extracting these scaling laws informs the training of large complex models for which the tuning of hyperparameters in traditional ways is not feasible. This work for the first time explores if scaling laws can also be observed for the task of particle jet generation -- both relevant as a pre-training objective for foundation models and as in-situ simulation by itself. We indeed replicate the key logarithmic scaling law behavior for model-size scaling. Beyond studying the next token prediction validation loss of the generative model, we also study the sliced Wasserstein distance of five physical quantities that are not immediately available to the model during training. Our study shows that this quantity is monotonically related to the next token prediction validation loss, meaning that this loss is indeed a good proxy for the physics performance. For the scaling with dataset size and compute, we observe substantially weaker scaling behavior of both the loss and the sliced Wasserstein distance. We analyze this behavior by introducing the concept of a learnable window, and argue that autoregressive next token prediction on jet constituents exhibits comparatively rapid saturation relative to language-model studies. We discuss possible origins of this behavior, including the stochastic nature of QCD radiation and differences between generative and supervised learning tasks in collider physics.
Authors: Ben Jacobsen, Tomas Gonzales, Gavin Brown, Kassem Fawaz, Aaditya Ramdas
Abstract: E-values have attracted considerable interest in recent years as flexible tools for enabling anytime-valid and adaptive data analysis. Hypothesis testing is at the core of many of these applications, which can often involve private or sensitive data. In this work, we answer a simple but important question: given two distributions $\mathbb{P}$ and $\mathbb{Q}$, what is the maximum achievable e-power when testing $X\sim \mathbb{P}^n$ against $X\sim\mathbb{Q}^n$ with e-values that satisfy $\varepsilon$-differential privacy? We characterize the optimal rate for this problem and provide an algorithm which matches it exactly. In the sequential setting, when observations arrive one-by-one and the analyst chooses when to halt, we give matching upper and lower bounds on the stopping times of any private e-process. Numerical experiments confirm the practicality of our algorithms, which require less data than the recently proposed DP-SPRT across a range of sequential testing problems and privacy levels.
Authors: Katie Everett, Elliot Paquette
Abstract: Existing theory of momentum assumes that gradients arrive at every parameter at a roughly constant rate, an assumption violated in practice by heavy-tailed data distributions and modern architectures. We theoretically analyze the dynamics of two tractable models of momentum under sparse updates: a least squares model with sparse inputs and a logistic regression model with a rare class. Both admit exact closed-form second-moment dynamics whose high-dimensional limits we characterize across three scaling exponents for sparsity, batch size, and momentum decay. The phase structure on both problems is governed by the ratio of two intrinsic timescales: a momentum retention timescale (how many active updates the buffer survives) and a learning timescale (how many active updates it takes to reduce the squared error). When learning is much slower than retention, the limit matches SGD; when learning is faster, the system is unstable; where the timescales coincide, we recover classical heavy-ball dynamics. The oscillatory dynamics occur at different momentum values for different token sparsity, creating a spectral conflict for global momentum across token frequencies.
Authors: Nicolas Gillis, Subhayan Saha, Stefano Sicilia, Arnaud Vandaele
Abstract: Given a matrix $X$, and two ranks $r_1$ and $r_2$, the Hadamard decomposition (HD) looks for two low-rank matrices, $X_1$ of rank $r_1$ and $X_2$ of rank $r_2$, both of the same size as $X$, such that $X\approx X_1\circ X_2$, where $\circ$ is the Hadamard (element-wise) product. In most cases, HD is more expressive than standard low-rank approximations such as the truncated singular value decomposition (TSVD), as it can represent higher-rank matrices with the same number of parameters; this is because the rank of $X_1 \circ X_2$ is generically equal to $r_1 r_2$. In this paper, we first present some theoretical insights for HD, in particular a useful reformulation $X\approx WH^\top$ where $W$ and $H$ have $r_1 r_2$ columns and belong to certain manifolds. These allow us to develop three new algorithms for computing HD. The first one uses the representation $X\approx X_1\circ X_2$ and relies on the Manopt toolbox. The other two rely on the reformulation $X\approx WH^\top$: one is a block projected gradient method, and the other is a manifold-based gradient descent algorithm that does not require projection onto the feasible set. The last two algorithms are particularly effective for handling large sparse data. We also propose new initializations that allow us to improve the accuracy of the HD. We compare our algorithms and initialization strategies with the TSVD and with the state of the art. Numerical results show that the new methods are efficient and competitive on both synthetic and real data.
Authors: Mohan Zhang, Yuqi Jia, Zhen Tan, Steven Jiang, Neil Zhenqiang Gong, Tianlong Chen, Dawn Song
Abstract: LLMs are vulnerable to prompt injection attacks. However, this vulnerability has been primarily demonstrated conceptually in academic studies or through a few anecdotal case studies. Its prevalence and impact in real-world LLM-based applications are largely unexplored. In this work, we present the first systematic study of prompt-injection attacks in a widely used application: LLM-based resume screening. Our analysis is based on approximately 200K real-world resumes collected over multiple years by hireEZ. We first design tailored methods to detect prompt injection in resumes. Manual validation on a small-scale dataset demonstrates that our detectors achieve high precision and outperform state-of-the-art general-purpose detectors. We then apply our detector to the full resume dataset and conduct a comprehensive measurement study of real-world prompt injection attacks. Our analysis reveals several intriguing findings: approximately 1% of resumes contain hidden prompt injections; the prevalence of such injected resumes has increased noticeably over the past one to two years; and more than 90% of injected prompts do not use explicit instructions. These results provide the first evidence of large-scale prompt injection in real-world LLM-based applications and lay the groundwork for future studies to understand and mitigate such attacks.
Authors: Bin Xia, John H. Wise
Abstract: We investigate conditional diffusion modeling for three-dimensional 21 cm lightcone emulation, focusing on cubes with a sky-plane size of $64\times64$ and a line-of-sight depth up to 1024 cells. Relative to earlier 2D studies, the 3D setting is substantially harder because memory limits enforce very small micro-batches while the underlying voxel distribution is highly skewed and long tailed. We perform controlled comparisons across preprocessing choices, dynamic-range compression settings, architecture depth, and training duration using $25{,}600$ training lightcones and validation ensembles at fixed parameter points. For validation, each reference parameter point contains 800 21cmFAST realizations with independent initial conditions, and we use 800 samples per model and per reference set for the reported ensemble comparisons. We evaluate generated lightcones with complementary diagnostics in both image and summary-statistic spaces: brightness-temperature slices, the global signal, the power spectrum, and reduced scattering coefficients. Across the tested configurations, preprocessing is the dominant factor governing stable training and the resulting physical fidelity. Among the configurations explored here, Yeo-Johnson preprocessing combined with moderate amplitude compression gives the most consistently favorable trade-off, with the strongest quantitative support coming from rankings based on the standard-deviation-normalized mean absolute error ($\mathrm{MAE}_{\rm std}$) of the global signal and qualitatively compatible behavior in the complementary diagnostics. At the same time, visually plausible 3D samples still retain measurable biases in two-point and higher-order statistics. We therefore view the present work as a simulation-level baseline for three-dimensional 21 cm emulation and for future studies that incorporate more realistic observational effects.
Authors: Aarav G Sane, Karthik Sivachandran, Rohan Paleja
Abstract: Human coordination often relies on the ability to influence the beliefs of others through strategic action. In multi-agent reinforcement learning, opponent shaping attempts to replicate this influence, though existing methods typically operate within an opponent's parameter, policy, or value space. Meanwhile, belief-manipulation techniques in hidden-role games often rely on hard-coded objectives, such as deception or belief saturation. We propose Differentiable Belief-based Opponent Shaping (D-BOS), a first-order method that treats each observer's belief as the shaped opponent state and differentiates through $k$-step softmax-Bayes belief dynamics. Rather than explicitly rewarding deceptive or cooperative behavior, our method treats the belief state as the target for shaping. This allows the optimal strategy to emerge naturally from the environment's reward structure. This belief-space formulation provides an opponent-shaping signal by differentiating through opponent belief updates, and naturally extends to multiple observers by aggregating gradients over their individual inferred belief trajectories. Empirically, D-BOS outperforms PPO and BBM in hidden-role games, with the largest gains in mixed-motive settings.
Authors: Siddharth Sai, Xiaofei Wen, Muhao Chen
Abstract: Maintaining the safety of large language models (LLMs) is crucial as they are increasingly deployed in real-world applications. Existing safety guardrails typically rely on single-pass classification or, more recently, distilled reasoning. Reasoning-based guardrails significantly outperform classification-only baselines, but they incur substantial query latency and token overhead that make them impractical for highthroughput deployment. To address this challenge, we propose COLAGUARD, a guardrail model that transfers multi-step safety reasoning into a continuous latent space through a stage-wise training curriculum, enabling direct hidden-state propagation at inference. Evaluated on ten prompt- and response-moderation settings spanning eight safety benchmarks, COLAGUARD improves macro-F1 by 8.24 points over Llama Guard 3 and matches our explicit reasoning baseline, GuardReasoner, in macroF1 while delivering a 12.9X speedup and 22.4X reduction in token usage. Our results suggest that latent reasoning offers a practical alternative to explicit rationale generation for deployable guardrails, jointly improving safety robustness and inference efficiency rather than treating them as competing objectives.
Authors: Tianyang Zhou, Wenbo Chen, Pierre Jinghong Liang, Leman Akoglu
Abstract: LLMs have advanced text classification, yet existing paradigms face a trade-off: supervised (label only) fine-tuning is scalable but offers limited reasoning on complex text and lacks broader model transparency, while discrete prompt optimization offers human-readable instructions but struggles with performance and scalability. We introduce eXTC (eXplainable Text Classifier) with three progressive stages: (1) learning a Standard Operating Procedure (SOP, or rulebook) in natural language via a new Structured Prompt Optimization algorithm; (2) SOP-grounded reasoning distillation from a large teacher LLM into a compact LM; and (3) expanding reasoning capabilities beyond the initial SOP via reinforcement learning. This design enables eXTC to provide (i) fast inference via a compact LM, with (ii) inference-time local reasoning traces, alongside a global, modular explanation of its learned domain rules, while (iii) significantly outperforming existing paradigms across diverse benchmarks in both classification performance and explanation quality, with stage-by-stage gains.
Authors: Jonathan Hoss, Noah Klarmann
Abstract: Event-driven scheduling policies are increasingly deployed in industrial environments, where decisions are made under asynchronous and partially observed system states. As a result, decision states are not temporally consistent, action admissibility is not explicitly defined, and the origin of execution errors remains ambiguous. These issues limit both reliability and interpretability. To address this gap, a policy-neutral execution and measurement layer is proposed to mediate between scheduling policies and the industrial execution environment. The layer constructs decision-valid snapshots from asynchronous event streams, defines a standardized execution contract with explicit action admissibility, and records outcomes as divergences between policy intent, transactional outcomes, physical execution, and human intervention. This enables a separation between decision semantics and execution behavior and makes deployment mismatch observable and structurally attributable. The proposed framework is evaluated using a discrete-event simulation. The results show analytical benefits across all observation lag regimes, as undifferentiated execution failures are transformed into structured, typed outcomes with full attribution coverage. Operational benefits are strongest under low observation lag, where avoidable execution errors can be prevented before commitment. Overall, the layer turns execution uncertainty into supervisory data for evaluation and policy refinement.
Authors: Sunghwan Baek, Tariq Anwaar, Karanveer Singh, Rita Singh
Abstract: Current face video forgery detectors use wide or dual-stream backbones. We show that a single, lightweight fusion of two handcrafted cues can achieve higher accuracy with a much smaller model. Based on the Xception baseline model (21.9 million parameters), we build two detectors: LFWS, which adds a 1x1 convolution to combine a low-frequency Wavelet-Denoised Feature (WDF) with a phase-spectrum channel derived from Spatial-Phase Shallow Learning (SPSL), and LFWL, which merges WDF with Local Binary Patterns (LBP) in the same way. This extra module adds only 292 parameters, keeping the total at 21.9 million, smaller than F3Net (22.5 million) and less than half the size of SRM (55.3 million). Even with this minimal overhead, the fused models increase the average area under the curve (AUC) from 74.8% to 78.6% on FaceForensics++ and from 70.5% to 74.9% on DFDC-Preview, gains of 3.8% and 4.4% over the Xception baseline. They also consistently outperform F3Net, SRM, and SPSL in eight public benchmarks, without extra data or test-time augmentation. These results show that carefully paired, handcrafted features, combined through the lightweight fusion block, can provide competitive robustness at a significantly lower cost than comparable frequency-based detectors. Our findings suggest a need to reevaluate scale-driven design choices in face video forgery detection.
Authors: Mohammadreza Teymoorianfard, Jean-Philippe Monteuuis, Jonathan Petit, Amir Houmansadr
Abstract: Vision-Language-Action (VLA) models with integrated reasoning have been proposed for end-to-end autonomous driving, assuming a tight coupling between reasoning and trajectory generation. However, the robustness of such systems under realistic input perturbations remains largely unexplored. We show that these models are highly vulnerable to realistic input perturbations, achieving up to 89% attack success rate (ASR) on reasoning and up to 72% on trajectory manipulation in closed-loop simulation, leading to increased collision rates and degraded safety metrics. Using NVIDIA's recent Alpamayo models as representative industry-developed VLAs, we conduct the first systematic black-box study of reasoning-enabled VLA models under realistic textual input corruptions, evaluating their impact on reasoning and driving behavior. We introduce a reasoning-aware evaluation framework capturing both semantic and structural aspects of reasoning, along with safety-centric measures. We also introduce a benchmark for evaluating attacks and defenses on reasoning-trajectory interactions in autonomous driving. Our results highlight the need for rigorous evaluation and improved defenses to ensure the safety of reasoning-enabled VLA systems in autonomous driving.
Authors: O. M. Kiselev (Innopolis University, Innopolis, Russia)
Abstract: We propose a minimal dynamical model of adaptive softmax routing for a two-expert Mixture-of-Experts (MoE) layer. The model is obtained as a mean-field limit of a discrete reinforcement rule: the selected expert receives a small score increment, while all scores undergo regularizing decay. In the symmetric case the limiting system has a supercritical pitchfork bifurcation: for weak feedback there is a unique stable balanced state, whereas above a critical feedback strength two stable asymmetric states appear. When an external asymmetry is added, the pitchfork unfolds into a pair of fold bifurcations forming a cusp in the control-parameter plane. We derive exact parametric equations for the bifurcation set and the local normal form of the cusp catastrophe. Numerical experiments connect this picture to empirical expert load, a small trainable MoE model, hard top-1 PyTorch routing, and a small classification experiment on digits. The results provide a controlled low-dimensional mechanism for abrupt transitions to load imbalance in adaptive MoE routers.
Authors: Mia Gaia Polansky, George Kopanas, Stephan Garbin, Todd Zickler, Dor Verbin
Abstract: We introduce a probabilistic splat-based radiance field framework that retains the fast rasterization and test-time efficiency of 3D Gaussian Splatting (3DGS) while replacing heuristic primitive manipulation with gradient-based optimization of a volumetric probability density. Rather than relocating, splitting, or culling Gaussians via hand-tuned densification (e.g., ADC), we treat primitive locations as samples drawn from a persistent, learnable density. We instantiate this density using a novel, memory-efficient multi-scale hierarchical grid that enables end-to-end gradient-based optimization. To stabilize the optimization, we derive an unbiased gradient estimator with control variates that markedly reduces variance. By allowing probability mass to flow to where the loss demands, our framework eliminates brittle priors and naturally explores the volume, achieving state-of-the-art reconstruction quality on mip-NeRF 360 while preserving 3DGS-level rendering speed.
Authors: Qitao Weng, Heechul Yun
Abstract: Latency-accuracy tradeoffs are fundamental in real-time applications of deep neural networks (DNNs) for cyber-physical systems. In autonomous driving, in particular, safety depends on both prediction quality and the end-to-end delay from sensing to actuation. We observe that (1) when latency is accounted for, the latency-optimal network configuration varies with scene context and compute availability; and (2) a single fixed-resolution model becomes suboptimal as conditions change. We present a multi-resolution, end-to-end deep neural network for the CARLA urban driving challenge using monocular camera input. Our approach employs a convolutional neural network (CNN) that supports multiple input resolutions through per-resolution batch normalization, enabling runtime selection of an ideal input scale under a latency budget, as well as resolution retargeting, which allows multi-resolution training without access to the original training dataset. We implement and evaluate our multi-resolution end-to-end CNN in CARLA to explore the latency-safety frontier. Results show consistent improvements in per-route safety metrics - lane invasions, red-light infractions, and collisions - relative to fixed-resolution baselines.
Authors: Prasanjit Dubey, Xiaoming Huo
Abstract: Federated Conformal RAG (FC-RAG) provides distribution-free coverage for a bandwidth-limited swarm of weak language models, but only at a fixed horizon. We extend it to anytime-valid sequential coverage: validity at every stopping time, preserved under predictable adaptive control (recalibration, per-node bandwidth escalation, distilled-student refresh), at no extra cost in assumptions over fixed-horizon FC-RAG. Naive composition fails because FC-RAG's marginal coverage bound makes the betting e-process a non-supermartingale on adverse calibration draws, and Ville's inequality cannot be invoked. We give Anytime-FC-RAG, a sequential extension built on a summable per-step calibration-deviation budget that converts the marginal bound into a strict conditional bound on a calibration-good event, paired with a truncated betting e-process that is a nonnegative supermartingale on the entire probability space. From these two ingredients, we obtain four guarantees: time-uniform alarm validity $\mathbb{P}(\sup_t E_t \ge 1/\delta_e) \le \delta_e + \delta_{\mathrm{cal}}$, a Hoeffding-stitched cumulative-miscoverage envelope at the same total budget, safety under any predictable controller (recalibration, bandwidth escalation, student refresh), and training-side error propagation across an unbounded sequence of Federated Probe-Logit Distillation (FPLD) refreshes via a summable training budget. As a practical consequence, an adaptive controller that escalates retrieval bandwidth only when the e-process crosses a warning threshold matches the alarm rate of a fixed-high-bandwidth schedule at substantially lower communication cost. Experiments on a GPT-2-small + MiniLM swarm across MMLU, DBpedia, and AG News verify the predicted alarm rate, detection delay, envelope coverage, and $14$-$57\%$ bandwidth savings; the alarm fires when and only when coverage genuinely breaks.
Authors: Lorenzo Loconte, Timothy Hospedales, Cristina Cornelio
Abstract: Question answering (QA) is a core challenge in AI, particularly for complex queries requiring multi-hop reasoning across documents, or symbolic operations like aggregation or exhaustive listing. Retrieval-augmented generation has become the dominant approach to QA, with recent graph-based variants addressing part of these issues by organizing knowledge to better support compositional questions. However, most textual graph-based RAG methods still lack the structure needed for symbolic operations useful to answer complex questions reliably. This motivates symbolic graph-based approaches, which extract knowledge graphs (KGs) whose relations are logic predicates that enable SQL-like querying. Yet these pipelines typically use LLMs for KG extraction, which can introduce consistency issues, where extracted facts may violate commonsense ontology constraints. We propose a neuro-symbolic framework for ontology-grounded KG construction combining open-domain extraction, embedding-based canonicalization of types and predicates, and targeted LLM-based correction of ontology violations. By deferring corrections to a post-extraction stage, our method avoids repeated LLM calls, substantially reducing token usage while improving KG consistency and preserving downstream QA quality. Finally, we show that the extracted KGs are well suited for symbolic querying by measuring the occurrence of SPARQL graph patterns.
Authors: Gary Wolfman
Abstract: We describe libhmm, a C++20 library for Hidden Markov Model parameter estimation, sequence decoding, and model selection. libhmm addresses two gaps in existing software: the absence of a well-maintained, zero-dependency C++ HMM library suitable for embedding in production systems, and the widespread use of method-of-moments (MOM) approximations in the emission distribution M-step of the Baum-Welch algorithm. The library implements correct maximum likelihood estimators for sixteen continuous and discrete emission distributions, including an ECME algorithm for the location-scale Student-t distribution, Newton-Raphson maximization for Gamma, Beta, Weibull, and Negative Binomial distributions, and the von Mises distribution for circular data. All forward-backward and Viterbi calculations operate in full log-space. SIMD acceleration is provided for AVX-512, AVX2, SSE2, and ARM NEON via compile-time dispatch with scalar fallback. Python bindings are available via the companion package pylibhmm. We compare libhmm against established C and C++ HMM libraries and against published R reference packages on five real-data benchmarks, and discuss the architectural tradeoffs made in the design.
Authors: Bing Liu, Shunping Wang, Yufan Zhu, Xinyi Yu, Jing Huang, Linkang Du, Hongbin Pei, Wei Luo
Abstract: This paper presents a survey and taxonomy of LLM fingerprinting and watermarking for identity, ownership verification, provenance, and generated-content attribution. Large language models (LLMs) require substantial investments in data, computation, and expertise, and are increasingly deployed in high-stakes settings, making it critical to protect LLM-related assets and trace their origins. Existing work has rapidly expanded across dataset provenance, model ownership, and generated-content detection, but the field remains fragmented: fingerprinting and watermarking are often used inconsistently, and methods are typically studied within isolated asset-specific settings. To address this gap, we introduce implicit identity as a unifying abstraction for verifiable but not directly observable identity signals in LLM systems. We distinguish fingerprinting as non-intrusive identity derived from intrinsic characteristics, and watermarking as intrusive identity deliberately embedded into data, models, or generated content. We then propose a lifecycle-based taxonomy that organises techniques across datasets, models, and generated content, and further separates them by verification semantics: similarity-based attribution and keyed verification. Finally, we establish an evaluation framework centred on identifiability, robustness, and deployability, summarising representative metrics under realistic access and transformation regimes. By unifying terminology, lifecycle stages, and evaluation objectives, this survey provides a structured foundation for studying LLM identity technologies and for developing more reliable mechanisms for asset protection and provenance.
Authors: Yang Ouyang, Shuhang Lin, Jung-Eun Kim
Abstract: Large language models (LLMs) demonstrate strong chain-of-thought (CoT) reasoning abilities, while smaller models (<= 3B parameters) significantly underperform on multi-step reasoning tasks. Based on empirical analyses of the Qwen-2.5 model family on math reasoning benchmarks, we find that more proficient reasoning is associated with fewer reasoning steps but higher information density per step, a property we term Dense Reasoning. Motivated by this observation, we propose DenseSteer, a training-free inference-time steering framework that enhances small-model reasoning by modulating internal representations toward dense reasoning patterns. Experiments show that our method yields consistent accuracy improvements without increasing token-level Negative Log-Likelihood, highlighting dense reasoning as an effective structural approach to mathematical problem solving.
Authors: Nicolas Emmenegger, Ellery Stahler, Chara Podimata
Abstract: Many applications require statistically valid inference across many related tasks, while using only a handful of high-quality labels per hypothesis. In AI evaluation, these tasks may correspond to model behaviors across prompts, subgroups, or hypotheses; in social science surveys, they may correspond to related questions, populations, or measurement conditions. Prediction-powered inference (PPI) uses abundant but inexpensive proxy measurements to improve inference from limited, ground-truth labels, but commonly used methods treat tasks independently and therefore fail to exploit shared structure across related tasks. This limitation is especially important in settings where only a small number of labels are available per task. To address this issue, we introduce a multi-task prediction-powered inference framework that uses labeled data from related tasks to improve power while preserving task-specific inference. Our methods exploit the shared structure in the proxy-ground-truth relationship through cross-task recalibration, while retaining within-task rectification and power tuning to construct accurate point estimates and confidence intervals. We prove that efficiency gains beyond power-tuned PPI are only possible when the proxy-ground-truth relationship contains nonlinear structure; affine cross-task recalibrations are asymptotically equivalent to using the original proxy. We complement our theoretical findings with experiments on synthetic and semi-synthetic datasets, as well as a case study auditing language models on election-related information during the 2024 U.S. presidential election. Using a large human-annotation study, we show that cross-task recalibration can substantially reduce confidence interval widths when labels are scarce.
Authors: Jinheon Baek, Soyeong Jeong, Sangwoo Park, Woongyeong Yeo, Minki Kang, Patara Trirat, Heejun Lee, Sung Ju Hwang
Abstract: Real-world information needs require access to structurally diverse knowledge sources, from unstructured text and relational tables to knowledge graphs and property graphs. Existing retrievers, however, operate over one source at a time under a fixed query language, leaving the broader landscape of available knowledge fragmented behind incompatible interfaces. A natural attempt at unification would collapse these sources into a shared space, but this erases the structural affordances (such as schemas, ontologies, compositional operators) that give each source its expressive power. Effective retrieval over diverse knowledge, therefore, requires not homogenization but an overarching layer that meets each source on its own terms. To achieve this, we present OmniRetrieval, a framework that takes any natural-language query, identifies appropriate knowledge sources, and dispatches source-native queries to their native execution engines. Across an extensive benchmark spanning 13 datasets and 309 distinct knowledge bases over text, relational, and graph-structured sources, OmniRetrieval exceeds single-source baselines, demonstrating that it can serve as a general-purpose interface to the heterogeneous sources while preserving the structural distinctions that make each source valuable.
Authors: Yang Zhang, Xiukun Wei, Xueru Zhang
Abstract: Foundation models are increasingly trained on synthetic data generated by prior model iterations rather than exclusively on real data. This self-consuming training paradigm can lead to model collapse, divergence, or bias amplification. Recent work (Ferbach et al., 2024) shows that incorporating human curation into the loop can steer a self-consuming model toward human-aligned behavior, but these analyses focus on a single, isolated model that solely consumes its own outputs. In practice, however, models often interact and train on input-output pairs produced by other models. This paper studies self-consuming training in the multi-model regime. We first formalize a framework for interacting self-consuming models and characterize when the resulting dynamical system converges to a stable point. We then examine how human curation of one model affects its own alignment (self-influence) and how such effects propagate to other models (cross-influence). Unlike isolated settings where human curation always enhances model alignment, we show that cross-model interactions can dampen or even invert this effect, ultimately degrading long-term alignment.
Authors: Sixue Xing, Haoyu He, Kerui Wu, Zhuo Yang, Haozheng Luo, Tianfan Fu, Aarthy Nagarajan
Abstract: LLM-guided evolutionary search (Evolve systems) has reached state-of-the-art results on mathematical and combinatorial tasks, yet most existing systems report only the best of many runs and leave the run-to-run distribution undocumented. We ask how a fixed budget of LLM calls should be allocated, and how reliably a single run reaches the reported numbers. Sweeping the depth-breadth grid over five models and three tasks, we identify two empirical regularities: a fitness-compute envelope along which capability ordering largely collapses on effective FLOPs, and a bilinear depth-breadth fit with task-specific interaction; both are gated by model-task capability. Motivated by these regularities, we propose BaSE (Bandit-based Self-Evolving), a multi-armed bandit that allocates LLM calls across parallel trajectories. Without changing the model, prompt, or evaluator, BaSE improves mean fitness by 12.3% over the strongest island-protocol baseline across 8 (model, task) cells, with the largest gains on high-variance settings: a reliability gain from allocation alone.
Authors: Vaishali Senthil, Ashutosh Hathidara, Sebastian Schreiber
Abstract: Tool retrieval over large API catalogs is a core bottleneck for LLM agents: user queries arrive in colloquial, often underspecified language, while the catalog uses technical API vocabulary that no fixed encoder can bridge on its own. The two dominant training approaches, contrastive encoder fine-tuning and HyDE-style query expansion with a frozen LLM, address this problem from opposite ends and fail in complementary directions: the fine-tuned encoder excels when the query's surface form already matches the catalog but collapses when it does not, while zero-shot HyDE is more robust to underspecified queries yet generates catalog-unaware hypothetical descriptions that degrade retrieval when queries are well-formed. We introduce CoHyDE, an iterative procedure that trains the dense encoder and the LLM rewriter as a single co-evolving system: the encoder is retrained with InfoNCE on catalog-style hypothetical descriptions produced by the rewriter, and the rewriter is preference-aligned via DPO against the encoder's retrieval scores, with both sides warm-started on the tool catalog before the loop begins. On a ~10k tool subset of the ToolBench catalog, three rounds of CoHyDE improve over the strongest single-component baseline by +2.5 pp NDCG@5 on standard queries and +6.3 pp on held-out vague queries, with gains as large as +8 pp on the hardest vague tier. Ablations confirm that co-training is the key ingredient: using either component in isolation fails to match CoHyDE on both well-formed and vague queries, with losses of up to -8 pp on vague queries.
Authors: Alireza Salemi, Chang Zeng, Atharva Nijasure, Jui-Hui Chung, Razieh Rahimi, Fernando Diaz, Hamed Zamani
Abstract: Large Language Model (LLM) search agents have shown strong promise for knowledge-intensive language tasks through multiple rounds of reasoning and information retrieval. Most existing systems access information using a retriever that takes a keyword or natural language query and returns a ranked list of documents using an index of pre-computed document representations. In this work, we explore a complementary perspective in which the search agent treats the corpus itself as the search environment and finds evidence by issuing executable shell commands. We introduce GrepSeek, an optimized direct corpus interaction (DCI) search agent that trains a compact search agent to find, filter, and compose evidence from large text corpora. To address the instability of learning behavior directly with reinforcement learning on large corpora, we propose a two-stage training pipeline. First, we construct a cold-start dataset using an answer-aware Tutor and answer-blind Planner to generate verified, causally grounded search trajectories. Second, we refine the initialized policy with Group Relative Policy Optimization (GRPO), allowing the agent to improve its task-oriented search behavior through direct interaction with the corpus. To make DCI practical at scale, we further use a semantics-preserving sharded-parallel execution engine that accelerates shell-based retrieval by up to $7.6\times$ while preserving byte-exact equivalence with sequential execution of the shell command. Experiments across seven open-domain question answering benchmarks show that GrepSeek achieves the strongest overall token-level $F_1$ and Exact Match. Our analysis also highlights the limitations of purely lexical interaction on queries with substantial surface-form variation, suggesting DCI as a practical and competitive method for search agents that can complement existing retrieval paradigms in the real world.
Authors: Junlin He, Yihong Tang, Tong Nie, Guilong Li, Binyu Yang, Jinxiao Du, Lijun Sun, Wei Ma
Abstract: Efficient Distillation (EDistill) compresses large language models (LLMs) by structured pruning parameters and tuning lightweight modules with high training efficiency. Although these EDistilled LLMs achieve state-of-the-art (SOTA) performance on general ability benchmarks relative to similarly sized LLMs, we identify a severe degradation in their multi-step reasoning ability, which we term reasoning collapse. We systematically analyze the geometric origins of reasoning collapse and show that the SOTA EDistill method based on width-reducing projection matrices suffers from eRank collapse, in which the effective rank (eRank) of hidden representations drops. We theoretically explain how singular values of randomly initialized projection matrices become unevenly distributed, leading to eRank collapse and thus token indistinguishability. To address this issue, we propose RED (Reasoning-preserved Efficient Distillation) for LLMs, which introduces activation-aware initialization to initialize projection matrices as channel-selection matrices, thus theoretically mitigating eRank collapse. Experiments on Llama and Qwen series demonstrate that RED substantially recovers reasoning while maintaining high training efficiency and SOTA general ability.
Authors: Jianshen Zhu, Raveena Rai, Taiyo Sohkawa, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao, Tatsuya Akutsu
Abstract: A novel two-phase molecule inference framework, mol-infer, has recently been developed to infer chemical graphs with prescribed abstract structures and desired property values through mixed integer linear programming (MILP) under the two-layered model, with guaranteed optimality and exactness relative to the given learned prediction function and structural constraints. In this study, we extend this framework to copolymers by introducing a simple feature representation, called the mixing vector (MV) model. In the proposed model, a copolymer feature vector is represented as a convex combination of MILP-tractable monomer descriptors weighted by the mixing ratio of the constituent monomers. This representation does not require explicit sequence-class information and is therefore naturally compatible with MILP-based inverse design. Under this model, we construct prediction functions for several copolymer property datasets using artificial neural networks, reduced quadratic multiple linear regression, and random forests. The proposed representation achieves practically useful predictive performance across multiple physicochemical property datasets; in particular, the best test R^2 score exceeds 0.7 for nine of the ten datasets and exceeds 0.9 for six datasets. We also formulate a multi-monomer inverse-design problem under the MV representation with a prescribed mixing ratio and show that the resulting MILP instances remain tractable, even for three-monomer settings. Finally, we perform an external consistency check by re-evaluating the inferred candidates and comparing the re-computed property values with those predicted by the learned model. Overall, the proposed framework gives a tractable first step toward model-level exact inverse design of copolymers under the two-layered model.
Authors: Chia-Yi Hsu, Chia-Mu Yu, Chun-Ying Huang, Jun Sakuma
Abstract: LLM-powered coding agents increasingly participate in software development workflows by generating code, selecting dependencies, and producing package installation commands. This creates a new software supply chain risk: when an agent hallucinates a non-existent package, an attacker may register the hallucinated name and later compromise users who install it. Existing package hallucination attacks and defenses primarily focus on naturally occurring hallucinations, targeted dependency steering, or post-hoc package validation. In this paper, we introduce \emph{Neutral Prompting Attack} (NPA), a highly stealthy attack paradigm in which semantically benign instructions, such as encouraging imagination and exhaustiveness, increase package hallucination propensity without containing explicit malicious intent. Unlike targeted dependency steering, NPA does not specify an attacker-chosen package. Instead, it shifts the model's dependency generation behavior toward more speculative package names. We evaluate NPA across multiple coding-oriented LLMs and package hallucination benchmarks. Our results show that NPA increases both \emph{Hallucination ASR} and \emph{Pip Install ASR}, changes the distribution of hallucinated package names, and evades existing static-analysis, LLM-based, and agent-based Skill defenses. These findings reveal that harmless-looking prompts can covertly manipulate hallucination behavior and create downstream software supply chain risks.
Authors: Yiqun Liu, Yingsheng Wu, Ruqi Yang, Enrong Zheng, Honglei Qiu, Sijun He, Tai Liang, Jingjing Wu, Yuhan Zhou, Yiwei Zhang, Dongyan Chen, Weihan Yi, Xinqi Li, Siqi Bao
Abstract: Modern tensor compilers such as TorchInductor deliver substantial speedups on mainstream models, yet face a systematic performance ceiling on long-tail workloads -- our profiling shows that 43% of real-world subgraphs experience end-to-end slowdowns under default compilation. While LLMs offer a path toward automated optimization, existing efforts focus on standalone kernel generation. We argue that pass generation -- where LLMs author structured graph transformations that integrate directly into compiler pipelines -- is the more appropriate abstraction. We propose PassNet, the first large-scale ecosystem for LLM-based compiler pass generation, comprising: (1) PassNet-Dataset, over 18K unique computational graphs from 100K real-world models; and (2) PassBench, 200 curated long-tail fusible tasks (comprising 2,060 subgraphs in total) evaluated under the Error-aware Speedup Score (ES_t) -- a metric unifying correctness, stability, and performance -- with layered integrity defenses against systematic LLM exploitation. Experiments reveal that PassBench is both highly discriminative and genuinely unsaturated: the best frontier model trails TorchInductor by 37% in aggregate, yet on individual subgraphs LLMs achieve up to 3x speedup over the same compiler -- indicating that the bottleneck is consistency, not capability. Fine-tuning a small model on merely ~4K PassNet trajectories yields a 2.67x improvement approaching frontier-model performance, demonstrating substantial headroom and validating PassNet as live training infrastructure for advancing LLM-driven compiler optimization. All data, benchmarks, and tooling are publicly available.
Authors: Yumiharu Nakano
Abstract: We study the subclass of potential mean-field games in which the running interaction cost and the terminal target cost are both expressed through reproducing-kernel maximum mean discrepancy (MMD) penalties, and develop a computational framework that exploits this kernel structure. Both costs are estimated from finite-sample empirical distributions using a random Fourier U-statistic representation that is unbiased and has linear cost in the batch size. The drift of the controlled diffusion is parametrized by a neural network and trained via stochastic gradient descent. For this subclass we prove a sample-level almost-sure convergence theorem and an explicit almost-sure rate of convergence, under coupled rate conditions on the penalty parameter, the random-feature count, the sample size, and the optimization tolerance. The framework includes the kernel-MMD-penalty Schr\"odinger bridge problem as the special case of a vanishing interaction cost. Numerical experiments illustrate the method on the Schr\"odinger bridge problem in dimensions up to one hundred, and on an electric vehicle charging coordination problem with per-vehicle physical heterogeneity, where an aggregate-demand congestion cost represents price-feedback competition at the population level and the terminal MMD penalty shapes the state-of-charge distribution at the deadline.
Authors: Rohan Shravan
Abstract: We present BrahmicTokenizer-131K, a 131,072-vocabulary byte-level BPE tokenizer that closes the Brahmic compression gap at the 131K-vocabulary class while preserving the English, EU-language, and code compression of OpenAI's o200k_base. We construct it through a two-stage retrofit: (1) a script-prune crop that reduces 200,019 tokens to 131,072 by removing nine out-of-scope writing systems, and (2) a surgical retrofit of 2,372 corpus-dead vocabulary slots determined by linear-programming allocation across nine Brahmic Unicode blocks. The pre-tokenizer, decoder, and inherited merge rules are unchanged from o200k_base, making BrahmicTokenizer-131K a drop-in replacement at the tokenizer interface. On 27 million documents of public Indic pretraining text (2.84 billion words, 46.21 GB), BrahmicTokenizer-131K produces 26.7% fewer tokens than Mistral-Nemo Tekken / Sarvam-m at the same vocabulary budget, with per-language savings of 15.79% (Tamil) to 76.79% (Odia, a 4.31x compression ratio). The Odia advantage is mechanistically explained by Tekken/Sarvam-m containing zero Oriya-block tokens; our surgery added 725. On non-Indic content, BrahmicTokenizer-131K matches o200k_base's English fertility (1.235 vs 1.232 tokens/word) and beats Tekken/Sarvam-m by 4.0-14.2% on HumanEval, MBPP, and GSM8K. Across our 14-tokenizer benchmark, it is the only tokenizer simultaneously competitive on Brahmic, English, EU, code, and math at the 131K budget. Specialist tokenizers at other vocab classes (Sarvam-30B, Sarvam-1, MUTANT-Indic) achieve better Indic compression at the cost of non-Indic performance: Sarvam-1's English fertility is 15.9% worse and its code/math compression 26-33% worse than ours. We release the artifact under Apache 2.0 at https://huggingface.co/theschoolofai/BrahmicTokenizer-131K.
URLs: https://huggingface.co/theschoolofai/BrahmicTokenizer-131K.
Authors: Suraj Kumar, Debjyoti Chakrabarti, Aditya Rallapalli, Bharat Kumar GVP, Ashok Kumar Kakula
Abstract: This paper presents the real-time retargeting guidance policy developed for the Chandrayaan-3 lunar landing mission. The baseline guidance generates approximate fuel-optimal descent trajectories, while a high-level policy enables safe retargeting to alternate sites when the nominal site becomes infeasible. The retargeting strategy leverages a convex representation of the controllability boundary, allowing rapid feasibility checks and real-time target updates. To the best of the authors knowledge, this represents the first application of a data-driven retargeting framework in an operational lunar landing mission. Pre-flight simulations and Chandrayaan-3 flight results validate the effectiveness of the proposed approach.
Authors: Weimin Zhou
Abstract: Task-based assessment of image quality (IQ) is critically important for the design and optimization of medical imaging systems. Ideal observers, including the Bayesian Ideal Observer (IO) and the ideal linear observer, i.e., the Hotelling observer (HO), provide objective figures of merit (FOMs) that quantify system performance on signal detection tasks. However, the application of ideal observers to high-dimensional image data is often computationally intractable. Channel mechanisms provide an effective framework for dimensionality reduction that can facilitate the computation of ideal observers. This work presents a conjugate gradient (CG)-based method to construct efficient channels for approximating the IO and HO performance.
Authors: Shuai Xiao, Su Liu, Weikai Zhou, Jialun Wu, Xinjie He, Zhiyuan Lin, Qiyang Xie
Abstract: Persona prompting is widely used to steer large language models, yet its practical value remains unclear. Prior work often evaluates persona prompting using aggregate scores, making it difficult to determine whether expert-role prompting consistently improves response quality or instead changes responses along different quality dimensions. We study this question through a controlled comparison of four prompting conditions across 1,140 open-ended questions spanning 38 expert roles and six domains: no role prompt, a generic domain-expert prompt, embedding-based role retrieval, and a hybrid retrieval method combining embedding search with LLM-based role selection. Aggregate results show only small overall differences between conditions. However, metric-level analysis reveals a consistent tradeoff that aggregate averages obscure: role prompting systematically increases expertise depth while reducing clarity. These effects are highly conditional rather than universal. Role prompting performs best on advisory questions and in domains such as medicine and psychology, where structured expert framing and risk communication are intrinsically valuable. In contrast, baseline prompting performs better on conceptual and explanatory questions in finance, legal, science, and technology domains, where concise plain-language explanation is more important. We further show that hybrid retrieval significantly improves over embedding-only role selection, although better role retrieval does not eliminate the broader expertise-depth versus clarity tradeoff. Overall, our findings suggest that persona prompting primarily reshapes response characteristics rather than broadly improving capability, and that multi-metric evaluation is necessary for understanding its effects.
Authors: Yuexin Li, Wenjie Qu, Linyu Wu, Yulin Chen, Yufei He, Tri Cao, Bryan Hooi, Jiaheng Zhang
Abstract: Existing sentence-level watermarking methods enhance robustness to paraphrasing by anchoring watermarks in sentence semantics. However, their prefix-based designs remain vulnerable to structural perturbations, such as sentence splitting and merging, which commonly arise under strong paraphrasers like DIPPER and GPT-3.5. To mitigate this issue, we propose AliMark, a framework that reformulates sentence-level watermarking as a bit sequence encoding and alignment problem between a potentially watermarked text and a secret bit sequence. Notably, our approach adopts a two-stage detection strategy: we generate multiple restructured text variants and adaptively align their extracted bit sequences with the secret bit sequence to minimize alignment cost. This multi-candidate alignment design naturally improves robustness to sentence merges and splits. Extensive experiments demonstrate that AliMark substantially outperforms state-of-the-art baselines under diverse paraphrasing attacks.
Authors: Rohan Shravan
Abstract: Large language models route every input through a learned embedding table of shape |V| x d_model, consuming hundreds of millions to billions of trainable parameters at frontier scale. We introduce Kronecker Embeddings, a deterministic byte-level character-position factorization that replaces this table with a fixed encoder and a single learned projection, compatible with standard BPE tokenizers, eliminating 91--94% of input-side trainable parameters at frontier scale. We provide five contributions. First, a cross-model probe across six LMs (135M-671B parameters) shows trained input embeddings cluster typographic variants of the probe word far more than morphological relatives; Kronecker escapes this clustering at the embedding layer. Second, a controlled three-seed comparison on nanoGPT GPT-2 124M over 2.5B tokens of FineWeb-Edu shows Kronecker reaching 2.5 +- 0.2% lower validation loss than the BPE-tied baseline (gap 0.083 +- 0.007 nats, ~9% lower perplexity), needing ~1.43x fewer steps to reach BPE's converged loss. Third, a spelling-robustness probe over 110 clean/typo pairs shows Kronecker preserves the top-1 prediction on 55.5% of pairs vs. 47.3% for BPE (+8.2 pp) and lowers KL by 7.6%, winning or tying in 10 of 11 categories; a generation probe shows Kronecker echoes byte-novel strings and typos through generation where BPE forgets them. Fourth, BPE embedding norm drifts during training while Kronecker projection norm stays near 1.0, consistent with a stable representational target. Fifth, an on-the-fly runtime variant reconstructs embeddings from a 4.5 MB byte buffer rather than a 2.15 GB table at vocabulary 131,072, with 0.01--0.24% step-time overhead. Byte-level locality has a tradeoff: byte-similar but semantically distant pairs (compute/commute, nation/notion) cluster together, shifting disambiguation to early attention layers.
Authors: Kun Ren, Yifan Cui, Wen Su
Abstract: In randomized trials involving multiple treatments, bivariate survival outcomes present significant analytical challenges for making decisions. This paper addresses the problem of deriving optimal individualized treatment rules to maximize the joint survival probability beyond fixed time points $(t_1, t_2)$ through deep neural networks, while accounting for right censoring. We propose a novel approach that models treatment rules via stochastic policies, coupling marginal accelerated failure time models via link function to capture bivariate dependence. To enhance robustness and effectiveness of decision making, we introduce an adaptive prediction-powered method that leverages auxiliary predictions from machine learning models.
Authors: Zhengyang Tang, Yuxuan Liu, Xin Lai, Junyi Li, Pengyuan Lyu, Jason, Yiduo Guo, Zhengyao Fang, Yang Ding, Yi Zhang, Weinong Wang, Huawen Shen, Xingran Zhou, Liang Wu, Fei Tang, Sunqi Fan, Shangpin Peng, Zheng Ruan, Anran Zhang, Benyou Wang, Rui Yan, Ji-Rong Wen, Chengquan Zhang, Han Hu
Abstract: A central bottleneck for phone-use agents is that controllable, reproducible environments covering real mobile behavior are hard to build at scale. Existing mobile-agent benchmarks have made important progress on evaluation, but they do not by themselves provide a scalable way to construct many new phone-use environments. We present PhoneWorld, a reusable pipeline that converts real GUI trajectories and screenshots into controllable phone-use environments, executable tasks, automatic verifiers, and training rollouts. Rather than hand-building one mobile benchmark at a time, PhoneWorld uses real trajectories to recover which screens matter, how screens connect, which interactions must change environment state, and which user goals admit automatic verification. From these signals, it builds runnable mock Android apps backed by read-only app content and mutable state, then derives executable tasks, rule-based verifiers, and training rollouts from the same environments. In its current instantiation, PhoneWorld covers 34 apps across 16 domains, spanning common consumer mobile behaviors such as search, browsing, shopping, booking, media, and social interaction. Under a fixed training budget, replacing 10K steps from an auxiliary AndroidWorld corpus in an AndroidWorld-based baseline with broad PhoneWorld supervision improves all four evaluation benchmarks at once, raising HYMobileBench by 17.7 points, AndroidControl by 6.0 points, AndroidWorld by 14.7 points, and PhoneWorld by 52.5 points. We then study two additional scaling questions: increasing the amount of PhoneWorld supervision strongly improves PhoneWorld performance, and under a fixed PhoneWorld budget, expanding app coverage yields even larger gains. Overall, PhoneWorld shifts the focus from building one mobile benchmark at a time to scaling the supply of phone-use environments themselves.
Authors: Yanxing Guo, Zihao Zheng, Fangzhou Wu, Ling Liang, Lin Bao, Zongwei Wang, Yimao Cai
Abstract: Tackling complex reasoning tasks typically relies on massive monolithic LLMs, which suffer from severe computational redundancy. While task decomposition through structured pipelines or multi-agent collaborations offers an alternative, these approaches inevitably fall into a critical dilemma: predefined static topologies are highly vulnerable to cascading errors, whereas unconstrained dynamic agents suffer from trajectory divergence and unpredictable memory bloat. To address this, we present DynaGraph, a lightweight multi-model framework driven by dynamic topological reconfiguration. At the execution level, DynaGraph multiplexes time-division PEFT adapters over a shared base model, enabling both full system training and inference deployment on a single consumer-grade GPU. At the routing level, the Evaluator continuously monitors execution confidence to trigger hierarchical self-healing: Fine-grained Patching for localized data gaps and Subgraph Reconstruction for severe logical ruptures. Experiments on StrategyQA, MATH, and FinQA demonstrate our 8B model closely approximates the reasoning capabilities of a 72B monolithic model (e.g., 87.6% on StrategyQA, 82.7% on MATH). Furthermore, it reduces latency by up to 68.1% and token consumption by 68.6% compared to unconstrained dynamic architectures.
Authors: Runang He, Tongya Zheng, Huiling Peng, Yuanyu Wan, Bingde Hu, Jiawei Chen, Canghong Jin, Mingli Song, Can Wang
Abstract: Ever-evolving transaction patterns have significantly hindered anomaly detection on emerging cryptocurrency blockchains due to the vast number of addresses and diverse anomalous behaviors. Recently, advanced Graph Anomaly Detection (GAD) approaches applied to blockchains have faced two critical challenges: \textit{adversarial pattern evolution by malicious actors} and \textit{the out-of-distribution (OOD) problem caused by varied transaction semantics on blockchains}. To address these challenges, we propose a novel framework termed \textbf{TE}mporal \textbf{M}otif-aware \textbf{G}raph \textbf{T}est-\textbf{T}ime \textbf{A}daptation (\textbf{TEMG-TTA}). First, we comprehensively capture the 3-node temporal motif distribution of each active address using an efficient computational mechanism, enabling downstream temporal motif-aware graph learning. Second, we design a simple yet effective test-time adaptation strategy to facilitate the sharing of common patterns between training and testing graphs. Extensive experiments on 5 real-world datasets demonstrate that our proposed \textbf{TEMG-TTA} outperforms \textit{state-of-the-art} GAD approaches by an average of 54.88\%. A further case study on interpretable motif patterns reveals that \textbf{TEMG-TTA} explicitly characterizes the complex transaction patterns of anomalous addresses, thereby verifying the effectiveness of our technical designs. Our code will be made publicly available https://github.com/LuoXishuang0712/TEMG-TTA/.
Authors: S. Sutharya, Remya K. Sasi
Abstract: Audio deepfake detection is well-studied as a binary problem, but partially manipulated speech, where a short synthesised segment is spliced into an otherwise genuine utterance, poses a harder and more realistic threat. Detecting such half-truth audio requires not only distinguishing it from real and fully fake speech, but also localising where the manipulation occurs. We present CAFNet, a 576k-parameter architecture that addresses both tasks jointly: it performs ternary classification (real, fully-fake, or half-truth) and regresses the temporal boundaries of the synthesised region in a single forward pass. CAFNet fuses Mel-Frequency Cepstral Coefficient (MFCC), Linear-Frequency Cepstral Coefficient (LFCC), and Chroma Short-Time Fourier Transform (Chroma-STFT) features through parallel depthwise-separable convolution branches with cross-attention, followed by a Bidirectional Long Short-Term Memory (BiLSTM) regression head for boundary prediction. On the combined Multi-Lingual Audio Deepfake Detection Corpus (MLADDC) T2+T3 test set, CAFNet achieves 92.71% accuracy and macro Area Under the Curve (AUC) of 0.9910, with boundary localisation Mean Absolute Error (MAE) of 0.075s and a median error of 0.052s. On binary detection, it achieves 96.76% accuracy and 3.20% Equal Error Rate (EER), outperforming fine-tuned XLS-R 300M (78.31%) and AST 87M (93.03%) at over 500 times fewer parameters. A cross-dataset study further shows that standard fine-tuning collapses cross-domain representations even under reduced backbone learning rates.
Authors: Eric Alsmann, Martin Lange, Marco S\"alzer
Abstract: We investigate the computational complexity of neural network verification in quantised settings. We distinguish three classes of Feedforward Neural Networks (FNNs): rational FNNs with exact rational weights, quantised FNNs whose weights come from a finite-width arithmetic, and dynamically quantised FNNs in which rational networks are evaluated with respect to a given finite-width arithmetic. We consider two types of specifications used in the literature. Linear programming (LP) specifications are conjunctions of linear constraints, while bit-vector (BV) specifications allow reasoning at the bit level and can express non-linear constraints. Our results give a complexity landscape of these verification problems. For quantised FNNs with fixed arithmetic precision, we show that verification under both LP and BV specifications remains NP-complete, matching the complexity of the rational case. For dynamically quantised FNNs with BV specifications, we establish upper bounds, complementing a previously known PSPACE-hardness result.
Authors: Daniele Malpetti, Christian Berchtold, Francesco Gualdi, Marco Scutari, Laura Azzimonti, Francesca Mangili
Abstract: In transcriptomics, gene-set-aware factorization methods such as the Pathway Level Information Extractor (PLIER) are most effective when trained on large, heterogeneous expression compendia. Yet, many clinically relevant cohorts cannot be pooled into a single dataset due to privacy and governance constraints. We present FPLIER, a federated extension of PLIER that enables distributed training across multiple data holders while incorporating publicly available datasets. Through secure aggregation, FPLIER produces training updates algebraically equivalent to those of a centralized pooled-data approach while keeping expression data local. We evaluate FPLIER across multiple scenarios in two simulated consortia (from the K-CLIER and MultiPLIER studies) and demonstrate stable convergence. We further conduct a systematic analysis of membership inference attacks targeting both intermediate training statistics and the released model. Our results show that privacy risk is governed by the rank of the training expression matrix. Incorporating public data or reducing data dimensionality increases this rank, moving the system toward a full-rank regime in which training and non-training samples become indistinguishable to the attacker, and membership-inference performance approaches random guessing.
Authors: Aditya Sinha, Akshat Naik, Victor Gillioz, Simon Storf, Kilian Merkelbach, Rich Barton-Cooper, Axel H{\o}jmark, Marius Hobbhahn
Abstract: As autonomous agents become more capable of performing real-world tasks, distinguishing scheming behavior from benign task pursuit may become a central AI control problem. Existing monitors often rely on chain-of-thought access or internal activations, or use prompted frontier models, all of which can be unavailable, unreliable or expensive in deployment. In this work, we study action-only deliberative monitors: smaller open-weight models trained to detect scheming and sabotage from agentic trajectories without accessing the monitored agent's reasoning or model internals. Our method, inspired by deliberative alignment, uses a scheming specification to elicit structured rationales from a frontier teacher, filters them with a separate judge, and distills the highest-quality rationales into open-weight monitors with supervised fine-tuning and reinforcement learning. We train on five datasets, and evaluate across six out-of-distribution agentic misalignment benchmarks. We show that applying our method to Qwen3.5-27B yields higher performance than all low-cost frontier models as prompted monitors (Gemini 3.1 Flash-Lite, GPT-5.4 Nano, and Claude Haiku 4.5) and than Gemini 2.5 Pro, while also achieving lower marginal inference cost (token-metered USD per 1,000 evaluations). Stronger prompted frontier monitors (Gemini 3.1 Pro, GPT-5.4, Claude Sonnet 4.6, and Claude Opus 4.6) achieve higher performance but at roughly $16$--$34\times$ higher marginal inference cost. Several of our trained monitors are positioned on the empirical cost--performance Pareto frontier among the monitors we evaluate, providing practical low-cost, low-FPR alternatives to prompted frontier models.
Authors: NamGyu Jung, Chang Choi
Abstract: In scene graph generation, a central challenge is modeling polysemous predicates whose meanings shift across contexts. Prior approaches address this issue by decomposing predicates into multiple static prototypes or retrieving semantically similar exemplars. However, these strategies keep predicate representations static and cannot reorganize semantics to reflect image-specific evidence, leading to systematic confusions in ambiguous contexts. We propose AlignG, which learns context-conditioned predicate semantics via prototype feedback. AlignG infers context-conditioned predicate semantics from the relation candidates within each image and feeds the adapted semantics back to recalibrate relation representations. The learning objective anchors this adaptation to global semantic centers, preventing semantic drift while still allowing selective reorganization when the scene provides consistent relational cues. Experiments on VG-150 and GQA-200 show consistent improvements over state-of-the-art baselines, with F@100 improvements of +1.4 on VG-150 and +2.7 on GQA-200 under SGDet. We further visualize per-image prototype similarity shifts and observe coherent context-dependent reorganization where prototypes selectively merge or separate predicates according to scene evidence. The code is available at https://github.com/Namgyu97/AlignG-SGG.pytorch.
Authors: Yonggang Zhu, Liting Gao, Aidong Men, Wenwu Wang
Abstract: Contrastive Language-Audio Pretraining (CLAP) models are widely used for audio understanding and support modality-agnostic condition swapping in many zero-shot applications. However, their performance is heavily affected by the modality gap between audio and text embeddings. Existing explanations mainly attribute this gap to the cone effect, treating it as a shift between mean embeddings, yet correcting the mean alone yields only limited improvements. Alternative hypotheses, such as information imbalance and dimensionality collapse, have also been proposed, but they remain insufficiently verified and have not been thoroughly studied in the audio domain. Meanwhile, several works attempt to decompose multimodal contrastive embeddings into interpretable concepts, but none explicitly analyze the modality gap from the perspective of concept decomposition. In this work, we introduce COMET (Concept space Organization and Modality gap Explanation with PLS-SVD Transformation), a novel partial least squares singular value decomposition (PLS-SVD) framework for CLAP that unveils a broader perspective of the modality gap. Our framework reveals that only a small, interpretable subset of axes, which captures shared concepts, contributes substantially to similarity computation, and that the mean component represents only partially the modality gap. Building on this insight, we propose a simple spectral truncation method that mitigates the modality gap in a training-free manner. The method enables zero-shot audio captioning with condition swapping to approach fully supervised performance, without requiring large auxiliary memory banks or expensive computation. At the same time, it achieves substantial embedding dimensionality reduction while preserving strong performance on retrieval and audio captioning tasks.
Authors: Luxuan Li, Chunfeng Cui, Xiao Wang
Abstract: In this paper, we study a structured class of nonconvex constrained stochastic problems with difference-of-convex (DC) regularization, where the feasible set is possibly nonconvex and the concave part of the DC regularizer is allowed to be nonsmooth. The fundamental challenge lies in maintaining feasibility for nonconvex constraints while achieving favorable oracle complexity. Although single-loop algorithms efficiently solve unconstrained DC optimization problems, their potential for constrained optimization with DC structure remains largely unexplored. To address this gap, we develop MoSSP, a Momentum-based Single-loop Stochastic Penalty method for such problems with provable complexity guarantees. The key idea is to apply a single stochastic proximal-gradient step to the Moreau envelope of the penalty plus the convex DC part, with the concave part's proximal mapping computed in parallel. We derive two algorithm variants: a Polyak-momentum version with $O(\varepsilon^{-4})$ oracle complexity for finding stochastic $\varepsilon$-KKT points, and an improved $O(\varepsilon^{-3})$ version incorporating recursive momentum. Experimental results demonstrate the effectiveness of the proposed algorithms.
Authors: Prasanjit Dubey, Xiaoming Huo
Abstract: In federated language modeling, $K$ nodes each hold $n$ samples but cannot pool data or exchange full-precision gradients or weights. We study the minimax rate at which a conditional distribution over $V$ tokens can be estimated when each node may upload at most $B$ bits per query in a public probe set. In federated probe-logit distillation (FPLD), each node transmits a scalar-quantized logit vector on the probe set, and an aggregator distills a global parametric student. Prior work (Dubey and Huo, 2026) establishes a high-probability KL rate $O(d/(Kn) + \rho\sqrt{V \log V / m} + K^{-1} \cdot 2^{-2B/V})$ plus optimization slack, with the bandwidth term in its trace-sharpened form. Whether this bandwidth-term rate is tight, and how the upper bound generalizes to heterogeneous per-node bandwidths, are left open. We close both gaps. First, the dithered FPLD construction has a matching single-round lower bound $\Omega(K^{-1} \cdot 2^{-2B/V})$ under non-degeneracy, pinning the bandwidth-axis rate at $\Theta(K^{-1} \cdot 2^{-2B/V})$. $T$-round sequential refinement with nested/scaled residual quantizers achieves $O(K^{-1} \cdot 2^{-2TB/V})$; vanilla FPLD's $T$-independent bandwidth term is suboptimal for every $T > 1$. Second, we establish a heterogeneous-bandwidth upper bound for per-node budgets $B_i$, paired with a closed-form optimal allocation $B_i^* = B_{\mathrm{tot}}/K + (V/2) \log_2(w_i / \bar{w}_g)$, a log-tilted water-filling rule that is the per-node analogue of reverse water-filling for distortion-rate optimization. A plug-in adaptive variant estimates the weights from a short warm-up phase and attains $1 + O(\sqrt{\log(K/\delta)/(m T_0)})$ relative suboptimality. Synthetic n-gram simulations confirm that empirical KL is bracketed by the upper and lower bounds and that the optimal allocation strictly dominates uniform and inverse-weighted baselines under heterogeneous clipping.
Authors: Ling Chen, Houming Wu, Wenjie Yu
Abstract: Pipeline parallelism is essential for large-scale model training, but existing asynchronous approaches often degrade convergence due to parameter mismatch between forward and backward passes. We propose Asynchronous Multi-Directional Pipeline parallelism (AMDP) to mitigate this issue while sustaining high utilization. AMDP limits the first stage of each pipeline to process at most two minibatches before backpropagation, bounding the number of parameter updates between forward and backward passes. To alleviate the resulting pipeline bubbles, AMDP launches multiple concurrent pipelines and adapts their number according to pipeline depth. In addition, AMDP accumulates gradients across minibatches and applies them in a single update, ensuring that only a bounded number of minibatches experience parameter mismatch, limited to within one optimization step. Experiments on GPT- and BERT-style models demonstrate that AMDP significantly accelerates training while preserving convergence.
Authors: Collin Cranston, Zhichao Wang, Todd Kemp, Michael W. Mahoney
Abstract: Recent work in random matrix theory (RMT) has developed the notion of deterministic equivalents: typically linear surrogate models that approximate the spectral behavior of large nonlinear random matrices, such as nonlinear feature maps in neural networks (NNs). On the one hand, these deterministic equivalents make theoretical predictions tractable by reducing a complex model to a simpler model with properties that fall under the umbrella of classical RMT tools. However, this leaves open the question of whether this idealized linear equivalence remains meaningful when dealing with high-dimensional nonlinearly separable data, such as performing clssification on nonlinearly separable data. Motivated by this, we consider the conjugate kernel (CK), which is the nonlinear feature map of a feedforward NN, under a canonical nonlinearly separable dataset, the XOR problem; and we use the study of informative outlier eigenvalues in the CK and whether their corresponding eigenvectors asymptotically align with XOR labels as a proxy for nonlinear learnability. We develop a robust quadratic equivalent to the spiked CK matrix that enables a precise analysis of emergent informative spikes, as one modifies various knobs common in ML practice: sample complexity, signal-to-noise ratio (SNR), nonlinear activation choice, and pretrained features. In each of these scenarios, we derive a precise BBP-type phase transition in which linear classification via the CK eigenvectors becomes possible. Our analysis helps translate the power of deterministic equivalence tools in RMT to study problems of practical relevance in ML.
Authors: Kjersti Engan, Neel Kanwal, Anita Yeconia, Ladislaus Blacy, Yuda Munyaw, Estomih Mduma, Hege Ersdal
Abstract: Approximately 10% of newborns require assistance to initiate breathing at birth, and around 5% need ventilation support. Fetal heart rate (FHR) monitoring plays a crucial role in assessing fetal well-being during prenatal care, enabling the detection of abnormal patterns and supporting timely obstetric interventions to mitigate fetal risks during labor. Applying artificial intelligence (AI) methods to analyze large datasets of continuous FHR monitoring episodes with diverse outcomes may offer novel insights into predicting the risk of needing breathing assistance or interventions. Recent advances in wearable FHR monitors have enabled continuous fetal monitoring without compromising maternal mobility. However, sensor displacement during maternal movement, as well as changes in fetal or maternal position, often lead to signal dropout, resulting in gaps in recorded FHR data. Such missing data limits the extraction of meaningful insights and complicates automated (AI-based) analysis. Traditional approaches to handling missing data, such as simple interpolation techniques, often fail to preserve the spectral characteristics of the signals. In this paper, we propose a masked transformer-based autoencoder approach to reconstruct missing FHR signals by capturing both local temporal and frequency components of the data. The proposed method demonstrates robustness across varying durations of missing data and can be used for signal inpainting and forecasting. The proposed approach can be applied retrospectively to research datasets to support the development of AI-based risk algorithms. In the future, the proposed method could be integrated into wearable FHR monitoring devices to achieve earlier and more robust risk detection.
Authors: Zhichao Chen, Yongle Zhao, Kaicheng Yang, Meng Yang, Yin Xie, Ziyong Feng
Abstract: We propose Intrinsic Quality (IQ), a validation-free metric designed to estimate the inherent potential of face recognition (FR) datasets to produce high-performance models without the need for full-scale training. IQ integrates two components: (i) a Neighbor-Consistency Score that quantifies local identity label agreement via nearest neighbors, and (ii) Global Representation Subspace Complexity (Effective Rank, ER), which captures the underlying embedding geometry and dataset diversity. IQ allows for rapid evaluation using lightweight proxy models or data subsets, facilitating dataset diagnosis and curation prior to resource-intensive full-scale training. We describe an experimental protocol tailored to clean, noisy, and mixed-quality FR datasets, and outline evaluation methodologies to validate IQ's predictive power for downstream performance.
Authors: Yanan Wang, Shuaicong Hu, Jian Liu, Guohui Zhou, Aiguo Wang, Cuiwei Yang
Abstract: The impressive performance of generalist large language models (LLMs) such as GPT and Claude in healthcare raises a critical question: will domain-specific medical specialist models become obsolete? We argue that the future of medical artificial intelligence (AI) lies not in building monolithic medical foundation models, nor in replacing human expertise, but in orchestrating collaboration among generalist LLMs, domain-specific specialist models, and clinicians. We propose HetMedAgent, a heterogeneous medical multi-agent framework that enables conflict-aware evidence fusion, uncertainty-based clinician intervention triggering, and adaptive threshold calibration. Experiments on three real-world clinical decision-making tasks demonstrate that the synergy between generalist LLMs and domain-specific specialist models significantly outperforms using either type of model alone, validating the irreplaceable value of specialist models in modality-specific analysis. HetMedAgent represents a shift from building medical LLMs or foundation models to multi-agent collaboration, achieving a balance between general reasoning capabilities and domain-specific precision.
Authors: Marius Potfer, Vianney Perchet
Abstract: We study the Lipschitz bandit problem, where a learner sequentially maximizes an unknown Lipschitz function $f$ over a domain $\mathcal{X} \subset [0,1]^d$ using noisy pointwise evaluations. Existing regret bounds are either worst-case, scaling as $\tilde{\Theta} \left ( T^{d+1/d+2}\right )$, or adaptive via the zooming dimension $d_z$, yielding $\tilde{\Theta} \left ( T^{d_z+1/d_z+2}\right )$. However, such zooming-based guarantees are only partially instance-dependent, as they depend solely on the asymptotic growth of near-optimal level sets and fail to capture finer structural properties of $f$. We provide an analysis and an algorithm that characterizes the regret through integrals of the suboptimality gap of $f$ over its level sets. This yields regret bounds that adapt to the local growth of level sets, rather than only their asymptotic behavior. As a corollary, when the set of maximizers has dimension $d^\star>0$, we obtain improved adaptive rates of order $\tilde{\mathcal{O}} \left ( T^{d_z+1 / \max(d_z,d^\star)+2}\right )$ strictly improving over classical zooming bounds in this regime. Finally, we extend our analysis to the full-information setting (Lipschitz experts) and show how some of the regularity assumptions can be relaxed.
Authors: Tim Woydt, Paul-David Zuercher
Abstract: Critical sequential decisions are rarely single-timescale: a strategic decision causally shapes the context in which every subsequent tactical choice is made; standard bandit and reinforcement-learning theory does not capture this causal coupling between timescales. We formalise the problem class as Nested Contextual Causal Bandits (NCCBs), a hierarchical SCM where each level's action sets the next level's context distribution, and propose Nested Causal Thompson Sampling (NCTS), which draws one mechanism-factorised belief per episode and acts recursively under it. Our main theoretical result is a causal PAC-Bayesian excess-risk bound that certifies any candidate deployment policy from historic data alone, off-policy and anytime, answering the deployment question: can we trust this agent here, and at what risk? Experiments on a hierarchical SCM show that, against a matched RFF-GP joint regression on the same function class, the factorised SCM-mechanism posterior transfers significantly better zero-shot under exogenous distribution shifts, the recursive meta-to-inner commit significantly dominates the joint-commit alternative in distribution, and the certificate significantly contracts as offline data accumulates. Combining these results, we establish progressive certified handover, a safe-deployment method: each timescale flips from a legacy controller to NCTS when gains can be certified, independently of the others.
Authors: Yunbo Tang, Chengyi Yang, Shiyu Liu, Zhishang Xiang, Zerui Chen, Qinggang Zhang, Jinsong Su
Abstract: Agentic search enables LLMs to solve complex multi-hop questions through iterative reasoning and external search. Despite the effectiveness, these systems often suffer from a critical limitation in practice: agents fail to recognize their own knowledge boundaries, blindly triggering searches when internal knowledge suffices and failing to terminate search even when adequate evidence has been collected. The lack of self-awareness leads to severe \textbf{over-search}, incurring substantial inference latency and prohibitive computational cost. To this end, we propose SAAS, a novel RL framework designed to cultivate dynamic self-awareness that precisely regulates search behavior without compromising accuracy. SAAS introduces three key components: (i) a search boundary modeling mechanism, which identifies the search boundary under the evolving policy by contrasting search-disabled and search-enabled rollouts; (ii) a boundary-aware reward module, which translates this boundary awareness into trajectory-level penalties, suppressing unnecessary and redundant searches; and (iii) a stage-wise optimization strategy, which leverages a sequential curriculum to prioritize reasoning over search regularization, thereby avoiding reward hacking. Extensive experiments demonstrate that SAAS substantially reduces over-search, while maintaining accuracy. Our code is anonymously released at https://github.com/XMUDeepLIT/SAAS.
Authors: Dongrui Liu, Yu Li, Zhonghao Yang, Peng Wang, Guanxu Chen, Yuejin Xie, Qinghua Mao, Wanying Qu, Yanxu Zhu, Tianyi Zhou, Leitao Yuan, Zhijie Zheng, Qihao Lin, Yimin Wang, Haoyu Luo, Shuai Shao, Chen Qian, Qingyu Liu, Ling Tang, Ruiyang Qin, Qihan Ren, Junxiao Yang, Kun Wang, Zhiheng Xi, Linfeng Zhang, Ranjie Duan, Bo Zhang, Wenjie Wang, Wen Shen, Qiaosheng Zhang, Yan Teng, Chaochao Lu, Rui Mei, Man Li, Jialing Tao, Xi Lin, Tianhang Zheng, Yong Liu, Quanshi Zhang, Lei Zhu, Xingjun Ma, Junhua Liu, Hui Xue, Xiaoxiang Zuo, Xiangnan He, Chao Shen, Xianglong Liu, Minlie Huang, Jing Shao, Xia Hu
Abstract: Modern open-world agents such as OpenClaw exhibit powerful cross-environment execution capabilities yet introduce broad new safety risk sources. Meanwhile, advanced frontier AI models drastically lower attack barriers, rendering current agent alignment frameworks inadequate for real-world deployment. To tackle these emerging threats, we propose a lightweight and scalable agent safety alignment framework. Specifically, we update the agent safety taxonomy to accommodate emergent risks from Codex and OpenClaw execution scenarios. We further build a taxonomy-guided data engine with influence-function purification to train lightweight AgentDoG 1.5 variants (0.8B, 2B, 4B, and 8B parameters) using only around 1k samples, achieving comparable performance with leading closed-source models (e.g., GPT-5.4). Based on AgentDoG 1.5, we construct a highly efficient agentic safety SFT and RL training environment, which reduces deployment overhead in Docker-level environments by two orders of magnitude. Finally, we deploy AgentDoG 1.5 as a training-free online guardrail for real-time safety moderation. Extensive experimental results indicate that AgentDoG 1.5 achieves state-of-the-art performance in diverse and complex interactive agentic scenarios. All models and datasets are openly released.
Authors: Egor Shevchenko, Elena Bruches
Abstract: Data quality is a critical factor in the effectiveness of machine learning models. Label errors, present even in widely used benchmarks, introduce noise into training data and reduce model generalization. In this work, we conduct a comparative analysis of two automatic label error detection methods - Confident Learning and Dataset Cartography - on three Russian text classification corpora of varying size, number of classes, and domain: ru_emotion_e-culture (49,123 examples, emotion classification), RuCoLA (8,524 examples, linguistic acceptability), and TERRa (2,337 examples, textual entailment recognition). We use the pre-trained rubert-base-cased model fine-tuned on each corpus. To verify the meaningfulness of filtering, we conduct control experiments with random removal of an equivalent number of examples. Results show that the effectiveness of both methods depends strongly on dataset characteristics: on large corpora with low noise levels, filtering does not improve performance, while on small datasets with high noise, Confident Learning achieves a significant F1-macro improvement. Dataset Cartography demonstrates more conservative behavior, removing fewer examples. Across all corpora, targeted removal by both methods outperforms random removal, confirming the meaningfulness of the approaches.
Authors: Leyi Qi, Yiming Li, Siyuan Liang, Zhengzhong Tu, Dacheng Tao
Abstract: Large-scale text-to-image (T2I) diffusion models have enabled unprecedented creative applications, but their unauthorized use has raised serious intellectual property concerns, making model ownership verification (MOV) increasingly critical. We find that existing backdoor-based diffusion watermarking methods often (implicitly) assume a "faithful" verification process, namely, that the verifier can query a suspicious model and obtain the faithful watermark response to complete MOV. However, in practice, adversaries may intentionally or unintentionally damage potential watermark signals, significantly degrading verification reliability. To address this issue, we propose Cert-LAS, the first certified MOV method for T2I models based on layer-adaptive smoothing. In general, Cert-LAS embeds specified watermarks using diffusion classifiers and an LFS-guided layer-adaptive noise, and verifies ownership by examining whether the suspected model exhibits significantly stronger watermark responses compared to unwatermarked references through hypothesis testing. We further prove that, under certain conditions, our Cert-LAS can still achieve reliable verification even in the presence of malicious removal attacks. Extensive experiments validate the effectiveness of Cert-LAS and its resistance to adaptive attacks. Our code is available at https://github.com/Leyi-Qi/Cert-LAS.
Authors: Haochen Yang, Ke Zhao, Mengyuan Ma, Xingyu Lu, Xiangfeng Wang, Hong Qian
Abstract: Leveraging Large Language Models (LLMs) to automatically formulate and solve optimization problems from natural language has emerged as an efficient paradigm for automated optimization. However, existing methods still exhibit limited generalization: they are sensitive to superficial narrative variations, reuse experience mainly at the case level, and struggle to adapt to shifted or emerging problem types. We propose OptSkills, an archetype-centric skill learning and reasoning agent system for optimization modeling and solving. To improve robust generalization, our system clusters problems by their underlying archetypes rather than surface narratives. To improve in-distribution generalization, it explores diverse modeling paradigms and solver configurations within each cluster, then distills successful trajectories into reusable workflow-level skills. To improve out-of-distribution generalization, it refines existing skills or expands the skill library using newly obtained trajectories. Our system achieves a state-of-the-art micro-averaged accuracy of 68.27% on datasets encompassing diverse problem types and scenarios. In addition, on MIPLIB-NL, a highly challenging large-scale and high-dimensional benchmark, it achieves 26.91% accuracy, outperforming DeepSeek-V3.2-Thinking by 4.53%. After skill learning on Nano-CO, it reaches 72.79% on the OOD NLCO benchmark. Code and skills are available at https://github.com/fujiwaranoM0kou/OptSkills.
Authors: Felix Koch, Thomas Krug, Fabian Raisch, Benjamin Sch\"afer, Benjamin Tischler
Abstract: Machine learning (ML) is increasingly used for data-driven modeling of buildings to enable downstream tasks such as fault detection and diagnosis, and energy-efficient control. While recent work improves generalization across building characteristics, weather, and occupancy, generalization also depends on sufficient exploration of the control-driven system state space. Existing real-world datasets and simulation environments predominantly reflect stationary operation under fixed control policies, resulting in limited excitation and reduced robustness to unseen operating conditions. This paper introduces BuilDyn, a package based on BuilDa that enables customizable excitation strategies for control-oriented data generation. BuilDyn further supports sampling from representative building distributions and provides a Python interface for easy integration into machine learning pipelines. We demonstrate the benefits of BuilDyn by comparing the performance of data-driven ML models trained on non-excited and excited data for one building. With BuilDyn, we hope to advance scalable control-oriented modeling and support future directions such as transfer learning and building-specific foundation models.
Authors: Youhan Huang, Jiajun Li, Yilin Fang, Shuai Wang, Chuheng Li
Abstract: Histological scoring is essential for diagnosing Non-Alcoholic Fatty Liver Disease (NAFLD), yet its automation remains challenging due to the high annotation cost and negative transfer among the strongly correlated NAFLD Activity Score (NAS) indicators in multi-task learning. To address this issue, we propose a subspace-decoupled multi-task Vision Transformer (ViT) that integrates lightweight task-specific Adapters with orthogonality-based constraints. This design constructs independent feature subspaces for steatosis, ballooning, and inflammation, effectively reducing task interference while retaining shared representations. We further construct a curated multi-task mouse NAFLD histology dataset with expert annotations for all NAS components. Experimental results demonstrate that the proposed method improves multi-task stability and generalization with substantially reduced computational cost compared to training separate single-task models. The code and the curated dataset have been prepared and will be made publicly available upon acceptance to support reproducibility.
Authors: Syafiq Al Atiiq, Chun Zhou, Christian Gehrmann
Abstract: Large language models (LLMs) can detect software vulnerabilities, but how do they actually identify vulnerable code? We address this question using mechanistic interpretability; analyzing the internal computations of a neural network to understand its reasoning process.Using Circuit Tracer on Gemma-2-2b, we trace the computational pathways activated when the model classifies 472 C/C++ code samples as vulnerable or safe. Our analysis reveals a surprising finding: the model primarily relies on safety detectors, attention heads that recognize safe coding patterns, rather than directly detecting vulnerability signatures. When these safety detectors fail to activate, the model classifies code as vulnerable. We identify the critical neural components: specific attention heads in early layers (L5, L7) that focus on safety patterns, and Multilayer Perceptron (MLP) neurons in Layer 7 that encode vulnerability-related features. Ablation experiments confirm their causal role; removing Layer 11 drops vulnerability detection accuracy from 100% to 6%, while ablating just 20 neurons in Layer 7 reduces it by 50%.Our findings show that LLM vulnerability detection uses sparse, interpretable circuits (only 16% of model capacity), enabling circuit-level explanations for security predictions and targeted improvements to detection systems.
Authors: Alexander Timans, Thomas M\"ollenhoff, Christian A. Naesseth, Mohammad Emtiyaz Khan, Eric Nalisnick
Abstract: Sparse recovery in linear systems underpins applications from signal processing to high-dimensional regression. Sparse Bayesian Learning, grounded in the principle of automatic relevance determination (ARD), offers a practical Bayesian mechanism for feature sparsity via marginal likelihood optimization. Yet, its reliance on a homoscedastic noise model renders it sensitive to data contaminations such as outliers or misspecified noise, harming model fit and predictions. Instead, we propose jointly learning individual feature and sample relevancies, enabling simultaneous model and data sparsification via a single Bayesian objective. This symmetric pruning of model and data offers a natural extension that preserves conjugacy, admits closed-form updates for standard optimization procedures, and aligns with perspectives from robust regression and influence functions. Empirical results across diverse regression tasks affirm that a joint ARD approach consistently yields both sparse and robust prediction models.
Authors: Zhonghao Liu, Yinchao Yang, Yahao Ding, Yixuan Wang, Mohammad Shikh-Bahaei
Abstract: This paper investigates a multi-user indoor integrated sensing and communication (ISAC) system operating in the terahertz (THz) band, designed for adaptive communication based on gesture recognition. Leveraging gesture tracking through an extended Kalman filter (EKF), the access point (AP) dynamically adjusts resource allocation in response to detected gesture variations, thereby improving sensing accuracy. Based on the gesture recognition results, the AP further updates the communication quality requirements of different users, enabling efficient resource allocation. To this end, an adaptive joint optimization algorithm for power allocation and beamforming is developed to maximize the overall sensing signal-to-interference-plus-noise ratio (SINR) while satisfying the gesture-dependent communication quality of service (QoS) constraints. Simulation results demonstrate that the proposed method effectively responds to gesture dynamics, achieving superior sensing accuracy and communication performance compared with conventional single-variable optimization baselines.
Authors: Alejandra Zambrano, Sara Vera Marjanovic, Imene Kerboua, Xing Han L\`u, Leila Kosseim
Abstract: Despite recent advances, LLM-based web agents still struggle with limited exploration, omission of critical steps, and sensitivity to task constraints. Prior work suggests that many of these failures stem from weaknesses in planning, yet the impact of alternative natural language plan representation remains unexplored. To address this, we introduce PlanAhead, a static planner-executor framework that evaluates the impact of plan representation in agent performance. We first automatically categorize WebArena tasks into 3 difficulty levels, enabling consistent difficulty grading without human annotation. Then we systematically evaluate 4 different plan representations on the tasks categorized as hard: sequential subgoals, narrative, pseudocode, and checklist; across different families of multimodal LLM powered agents (OpenAI, Alibaba, and Google). To account for stochastic variability, we introduce two novel evaluation metrics: Achievement Rate (AR) and Solved-Task Consistency (STC). Our results show that both, the plan formulation and the underlying LLM generating the plan, significantly influence web-agent robustness and task success.
Authors: Hao Ren, Zetong Bi, Yiming Zeng, Le Zheng, Zhi Li, Zhaoliang Wan, Lu Qi, Hui Cheng
Abstract: Diffusion models are effective for waypoint prediction in visual navigation, but standard sampling and test time guidance can produce unreliable or inefficient trajectories when updates drift off the training manifold. We propose Fisher Preserving Guidance with Outer Product Span Projection, a training-free inference method that avoids large Fisher drift associated with off-distribution actions while optimizing a task objective. Our method computes the Fisher-preserving update via a low-rank Jacobian factorization, requiring only a single backward pass per step and enabling real-time use. We further introduce Truncated Fisher Denoising Sensitivity as an uncertainty signal and use it for robust multi-sample action blending. Experiments on toy and realistic navigation benchmarks, including Maze2D with TSDF-based guidance, PushT with official Diffusion Policy weights, and visual navigation in simulation and on real robots, demonstrate consistent improvements in performance over strong diffusion-policy baselines without additional training.
Authors: Zhonghao Liu, Yahao Ding, Yinchao Yang, Mohammad Shikh-Bahaei
Abstract: Integrated sensing, communication, and computation (ISCC) provides a promising framework for indoor human-centric applications. In these applications, short-term human pose prediction facilitates continuous human tracking and resource allocation in advance. In this paper, we propose a Cramer-Rao bound (CRB) guided resource allocation framework for indoor mmWave ISCC systems to minimize the human pose prediction error under communication, latency, and energy constraints. We characterize the impact of sensing power on range-estimation uncertainty and point-cloud perturbation based on the CRB. To capture the impact of computation resources on prediction performance, we adopt an adaptive-depth Mamba-based pose prediction model, where lightweight prediction heads are attached after every layer to enable inference with different model depths. With this unified sensing-computation modeling, we establish a quantitative relationship among sensing power, model depth, and prediction error. Furthermore, we formulate a joint resource allocation problem to minimize the pose prediction error. To solve this problem efficiently, we develop an alternating optimization (AO)-based algorithm, where closed-form solutions are derived for the sensing power and model depth update steps. Simulation results show that the proposed scheme significantly reduces pose prediction error compared with baseline methods, validating its effectiveness for resource-constrained indoor human-centric ISCC systems.
Authors: Junhui Ding, Xinchen Zhang, Xiaohui Xie, Shinan Liu
Abstract: Critical networking workflows require high-fidelity packet captures (PCAPs) for testing, security analysis, and protocol validation, not just statistical flow-level summaries. Recent packet generators have demonstrated protocol-constrained PCAP synthesis, but they universally decode directly to raw packet fields. That interface entangles learned behavioral choices with deterministic protocol consequences, which forces packet realization to depend on post-hoc heuristic repair. We identify this decode interface as the fundamental bottleneck and present TraceCodec, a state-aware neural codec for stateful multi-flow traces. TraceCodec lifts each packet into a timed packet action with explicit flow slots and transport cues, then learns a continuous per-packet latent. A deterministic compiler lowers decoded actions back to PCAPs, owning endpoint assignment, TCP state, legality constraints, and packet rendering. The latent layer exposes a generator-facing sequence space, so downstream traffic models can operate on packet-action latents rather than raw header fields. On CICIDS2017 Monday, TraceCodec matches packet count, protocol composition, and flow population to within 0.03%. Raw-field baselines under the same non-repair policy distort flow counts and TCP state by orders of magnitude. Structural diagnostics show that TraceCodec preserves TCP state transitions and multi-flow interleaving that raw-field decoders fragment. This work establishes a new foundation for high-fidelity packet-trace generation.
Authors: Dekka Muni Kumar, Dhruba Jyoti Kalita, Yogesh Kumar Meena
Abstract: Motor imagery (MI) classification using electroencephalography (EEG) signals is essential for advancing brain-computer interfaces (BCIs). Traditional EEG channel selection methods often face limitations, such as dependency on single-objective criteria and susceptibility to local optima. To address these challenges, this work proposes a multi-objective optimisation framework that employs non-dominated sorting genetic algorithm, multiple-objective particle swarm optimisation, and a multi-objective evolutionary algorithm based on decomposition. Our approach effectively balances spatial relevance, using a Gaussian kernel, and functional discriminability, which assesses intratrial task-related desynchronisation, thereby improving performance. We evaluated this framework on four EEG datasets: Physionet, OpenBMI, HighGamma, and BCIIV-2A. The proposed approach successfully identifies compact, relevant channel subsets concentrated around sensorimotor cortex regions linked to MI activity, addressing the prevalent challenges of dimensionality and complexity inherent to traditional techniques. Furthermore, the framework achieved classification performance of 87%, 71%, 75%, and 65% on the Physionet, OpenBMI, HighGamma, and BCIIV-2A datasets, respectively. By outperforming existing single-objective and accuracy-based methods, and those relying on fixed subsets, these findings demonstrate that this new multi-objective optimisation framework can enhance MI-based BCI performance while facilitating compact channel configurations with reduced computational complexity, making them better suited for wearable, portable, and real-time BCI applications.
Authors: Anisha Saha, Varsha Suresh, Teodora Kamova, Sophia Wiedmann, Timothy Hospedales, Vera Demberg
Abstract: Understanding how harm emerges from interaction between otherwise benign image-text pairs requires intent-aware cross-modal reasoning beyond surface-level features. Existing vision-language models (VLMs) excel at literal reasoning over perceptual cues but often fail to derive harmful semantics that rely on implicit, context-dependent reasoning. To evaluate VLMs on compositional harm detection and reasoning, we introduce Multimodal Pragmatic Harm Interpretation (MuPHI), a dataset containing image-text pairs where harm is encoded in subtle multimodal cues. MuPHI spans diverse harm categories and includes annotated harm rationales for assessing VLM reasoning chains. To improve both detection and reasoning in VLMs, we propose MuPHIRM, a reasoning-augmented training framework which learns joint semantics by optimizing multi-perspective rewards. MuPHIRM improves both harm detection and reasoning quality of VLMs while demonstrating superior out-of-distribution robustness compared to both trained and inference-time baselines. Our findings suggest that reasoning-oriented reward optimization offers a promising direction towards building multimodal systems that generalize beyond benchmark-specific shortcuts.
Authors: Mark Vero, Fabian Kaczmarczyck, Ivan Petrov, Ilia Shumailov, Jamie Hayes, Niels Heinen, Tianqi Fan, Luca Invernizzi, Martin Vechev
Abstract: Honeypots are decoy systems mimicking real system components designed to defend against cyber attacks. Recently, LLMs increasingly serve as simulation backbones for honeypots. They enable defenders to construct high-interaction honeypots with low system security risks. However, LLM-powered honeypot development lacks a unified evaluation framework. Most evaluations consist of measuring response similarity on fixed commands, manual testing, or real-world deployment. These methods are often not scalable for development, reproducible across evaluations, representative of practical attacks, or adaptable to various attacker and honeypot configurations. In this work, we bridge this gap and propose Honeyval, a comprehensive evaluation framework for LLM-powered HTTP honeypots. We address the limitations of prior evaluations by grounding the honeypots in 16 backend applications, using AI hacking agents as attackers, employing two control tasks to monitor agent and honeypot capabilities across customizations, and defining clear and verifiable exploit goals for the attacker. Using Honeyval, we conduct an extensive evaluation of recent cost-efficient LLMs as HTTP honeypots. Our experiments highlight the promise of LLM-powered honeypots; they lead to substantially longer interactions with the attacker than rule-based baseline honeypots and are far less frequently detected even by frontier models, all while, on average, preserving a running cost advantage against agentic attackers. Further, we experiment with different counter-offensive honeypots configurations, and observe unique trade-offs, such as longer interactions at the cost of increased detection.
Authors: Dang Hong Nguyen, Nhi Ngoc-Yen Nguyen, Huy-Hieu Pham
Abstract: High-fidelity ECG interpretation is increasingly reliant on massive foundation models, yet their deployment in clinical edge-care remains hindered by extreme computational demands. While knowledge distillation (KD) is a promising solution, traditional methods fail to capture the complex spatio-temporal dependencies of ECG signals when transferring knowledge across heterogeneous architectures. In this paper, we propose EVL-ECG, a framework specifically designed for cross-architecture distillation of cardiac diagnostic logic. EVL-ECG introduces three ECG-aware innovations: (1) Multi-Head Cross-Attention Alignment, which harmonizes architectural discrepancies to preserve fine-grained morphological features; (2) Optimal Transport-based Visual Feature Matching, utilizing optimal transport to maintain global structural relationships across ECG leads despite mismatched token representations; and (3) Geometric Intra-Architecture Relation Matching, which distills the latent diagnostic reasoning of the teacher model. Evaluations across ECG benchmarks demonstrate that EVL-ECG yields improvements of up to 2.4% AUC and 1.1% clinical accuracy over existing baselines. Notably, EVL-ECG establishes an efficient 2B-parameter ECG foundation model, suitable for resource-constrained clinical environments.
Authors: Anna Wimbauer, Jonas M\"oller, Erik Imgrund, Konrad Rieck
Abstract: The behavior of LLMs does not depend solely on the model itself. Components of the inference system, such as the inference engine, attention backend, and hardware platform, subtly influence how inputs are processed. These components differ in their implementations and thereby induce small numerical deviations across systems when running the same model. While prior work has established the theoretical existence of such deviations, their security implications have remained unexplored. In this paper, we show that these deviations are characteristic of specific components and propagate to observable textual outputs, exposing the inference system to any party that can query the model. Building on this observation, we introduce a fingerprinting method that analyzes the prompt-response behavior of LLMs to identify components of the inference system. Our empirical evaluation demonstrates that the inference engine, attention backend, and underlying hardware platform can be identified reliably, even when the LLM is operated at non-zero temperature. We show that preventing fingerprinting is fundamentally hard, as it would require eliminating numerical differences between hardware and software stacks. We therefore propose partial mitigations and discuss their impact.
Authors: Muhammed Furkan Dasdelen, Fatih Ozlugedik, Ilaria Looser, Rao Muhammad Umer, Christian Pohlkamp, Carsten Marr
Abstract: Multimodal alignment of histopathology encoders with transcriptomic and genomic data has been shown to significantly improve performance in downstream diagnostic tasks. Hematological cytology is unique in that visual single-cell evaluation is often paired with cytogenetics and molecular genetics for blood cancer diagnosis. In this study, we present a framework to align single white blood cell images with chromosomal aberrations (karyotype) and somatic mutations from targeted gene panels. Our training strategy follows a two-stage approach: (i) self-supervised, vision-only pretraining of a transformer aggregator using an iBOT head on a cohort of over 1500 patients, and (ii) genetic alignment via supervised contrastive loss on acute myeloid leukemia patients. Our genetically aligned patient encoder improves hematological diagnostic tasks, outperforming slide-level histopathology foundation models. Additionally, the model provides off-the-shelf retrieval capabilities for diseases and genetic alterations. Incorporating genetic data into patient encoders increases the quality of patient representations, providing a framework that aligns with clinical diagnostic workflows and paves the way for future multimodal hematology-specific AI. The code and model weights are available at https://github.com/marrlab/GenBloom.
Authors: V\'ictor Gallego
Abstract: We study two-level autoresearch for cooperation: an outer-loop AI agent autonomously redesigns the inner-loop pipeline of an LLM policy-synthesis system for multi-agent Sequential Social Dilemmas (SSDs). A researcher agent $\mathcal{R}$ (run as a coding agent) reads the inner-loop source code, edits system prompts, feedback functions, helper libraries, and iteration logic, runs evaluations, and decides what to keep, following the autoresearch paradigm. Across two games (Cleanup and Gathering), two policy-synthesizer LLMs, and two welfare objectives (utilitarian efficiency and Rawlsian maximin), the researcher reliably exceeds hand-designed baselines, sharply tightens run-to-run variance, and outperforms prompt-only optimization. The discovered pipelines are objective-dependent: only under maximin does the researcher inject an explicit fairness mechanism into synthesizer pipelines, a class of mechanism that is absent from its own objective-agnostic system prompt and from every efficiency-optimized pipeline. This supports an information-design reading in which the researcher chooses what to reveal to the boundedly rational synthesizer as a function of the welfare objective. Code at https://github.com/vicgalle/autoresearch-social-dilemmas.
URLs: https://github.com/vicgalle/autoresearch-social-dilemmas.
Authors: Tanmoy Chakraborty, Ayan Sengupta, Suparna Bhattacharya, Partha Pratim Chakrabarti, Amlan Chakrabarti, Supratik Chakraborty, Partha Pratim Das, Lipika Dey, Richa Singh, Mayank Vatsa
Abstract: Large language models (LLMs) frequently achieve impressive scores on standardized benchmarks, yet accuracy alone offers a limited view of their capabilities. Evaluating open-source LLMs through leaderboards faces persistent issues like data contamination, narrow task scope, and weak alignment with real-world reliability. Benchmark-based evaluations such as MMLU PRO, BBH, or IFEval primarily capture \textit{what} a model outputs on fixed test sets, not \textit{how} it processes information, calibrates uncertainty, or structures internal knowledge. In this article, we advocate for a shift from benchmark-centric evaluation toward a complementary, \textit{state-centered intrinsic assessment} of LLMs. To this end, we introduce \textbf{Latent Performance Profiling (LPP)} -- a framework that derives task-agnostic diagnostics from hidden activations and output distributions. LPP defines a set of scalar metrics on a model's latent representations and dynamics, revealing scale-independent traits that enable interpretable comparisons and uncover hidden vulnerabilities. Unlike static accuracy scores, LPP provides stable, architecture-sensitive signatures across models of similar size. With extensive empirical analyses across eight LLMs, spanning a size range of 0.5B-14B, we demonstrate that models with similar benchmark scores can exhibit contrasting latent profiles, such as differences in entropy or adaptability. Guided by these insights, we design synthetic probes for uncertainty and symbolic reasoning that align with intrinsic metrics while decoupling from leaderboard bias. We recommend that reporting LPP alongside benchmarks provides a deeper, interpretable understanding of model behavior, enabling more reliable model selection, safety assessment, and evaluation beyond surface-level accuracy.
Authors: Shutong Ding, Zejia Zhong, Zhongyi Wang, Ke Hu, Bikang Pan, Jingya Wang, Ye Shi
Abstract: Recent advances in reinforcement learning (RL) have achieved great successes by leveraging the multimodality and exploration capability of diffusion policies. Among these approaches, one representative branch focuses on the sampling-based policy optimization. This design enables better exploration capability of the diffusion model, particularly at the beginning of training, but suffer from low exploitation in Q-value information, resulting in a slow policy convergence. Another branch pays attention to gradient-based policy optimization, which sufficiently exploits the gradient of the Q function yet tends to collapse into a unimodal policy with low diversity. To address this issue, we propose CGPO, \textbf{C}ritic-\textbf{G}uided diffusion \textbf{P}olicy \textbf{O}ptimization, which effectively balances exploration and exploitation with the training-free guidance technique integrated into the denoising process of diffusion policy. Concretely, CGPO steers action generation toward high-value regions defined by the critic network and uses the guided actions as regression objectives. In this manner, CGPO reduces the time required to obtain high-quality actions and improves final performance with better balance between the exploration-exploitation tradeoff. We validate the effectiveness of CGPO on 5 MuJoCo locomotion tasks, and CGPO achieves state-of-the-art performance compared with existing diffusion-based RL methods. Notably, CGPO is the first success to incorporate diffusion policy into real-world RL, with its superior performance on Franka robot arm grasping tasks. Our official page is released at https://dingsht.tech/cgpo-webpage.
Authors: Matt Y. Cheung, Ashok Veeraraghavan, Hanjie Chen, Guha Balakrishnan
Abstract: Language model reasoning traces are rarely all-or-nothing; they frequently contain valid intermediate steps before a critical error occurs. Existing uncertainty quantification methods typically certify final answers or entire responses, failing to provide statistical guarantees for the proportion of a sequential trace that can be safely retained. To address this, we introduce CROP (Conformal Reasoning Output Prefixes), a verifier-agnostic calibration procedure for clean-prefix certification. Given any step-level risk proxy, CROP selects a calibrated threshold and returns the longest contiguous prefix whose step risk proxies remain below it, routing the uncertified suffix for downstream review or repair. Assuming exchangeability, CROP rigorously controls the marginal probability that the returned prefix contains an annotated error. Across six process-labeled reasoning datasets, we demonstrate that standard step-level metrics such as AUROC do not fully capture prefix utility, suggesting verifiers should instead be evaluated by certified prefix length. Furthermore, CROP balances over- and under-withholding, improving downstream repair accuracy by preserving valid intermediate reasoning while discarding misleading suffixes. Ultimately, this work positions prefix certification as a rigorous, practical bridge between process supervision, abstention, and repair.
Authors: Zhuguanyu Wu, Ruihao Gong, Yang Yong, Yushi Huang, Xiangyu Fan, Lei Yang, Dahua Lin, Xianglong Liu
Abstract: Distribution Matching Distillation (DMD) is a widely used paradigm for accelerating inference in few-step video diffusion models. However, DMD-style video distillation faces two coupled challenges: the fake score must track a continuously evolving generator, making training costly when frequent updates are required, while reverse-KL-style matching can be mode-seeking and conservative for preserving strong motion dynamics. To address these issues, we propose \textbf{Score Gradient Matching Distillation (SGMD)}. SGMD adopts a fake-score perspective by directly optimizing the fake score toward the teacher, while using teacher stop-gradient Fisher as a stable distribution-matching objective. We provide a gradient analysis that motivates this objective choice under ideal tracking. Building on this, SGMD introduces a pair of dual potentials: negative-residual (NR) for outer-loop correction and residual-contraction (RC) for inner-loop tracking. Empirically, compared to DMD2, SGMD achieves an approximately $\sim 3\times$ training speedup and substantially improves motion dynamics for 4-step distilled models while preserving temporal consistency. A human study confirms that SGMD is preferred in motion quality and overall preference, while visual quality and text alignment remain comparable. Code is available at https://github.com/ModelTC/LightX2V.
Authors: Lixuan Guo, Yifei Wang, Tiansheng Wen, Aosong Feng, Stefanie Jegelka, Chenyu You
Abstract: Multi-vector retrieval (MVR) models, exemplified by ColBERT, have established new benchmarks in retrieval accuracy by preserving fine-grained token-level interactions. However, this granularity imposes prohibitive storage and retrieval efficiency bottlenecks: to manage the immense memory footprint and computational overhead of billion-scale token vectors, state-of-the-art systems are forced to rely on aggressive dimension reduction and complex clustering (e.g., K-means). This compromise introduces two critical limitations: excessive indexing latency of clustering large-scale corpora and semantic information loss inherent to compression. In this paper, we propose Single-stage Sparse Retrieval (SSR}, a paradigm shift that replaces expensive clustering with efficient sparse coding. Instead of compressing features into low-dimensional dense vectors, we utilize Sparse Autoencoder (SAE) to project token embeddings into a high-dimensional but highly sparse representation. This transformation enables us to bypass vector clustering entirely and leverage inverted indexing for precise, high-throughput retrieval. Extensive experiments on the BEIR benchmark demonstrate that SSR achieves a "trifecta" of improvements: it reduces indexing time by 15x compared to ColBERTv2, halves retrieval latency, and simultaneously improves retrieval performance over leading baselines.
Authors: Anthony Ayli, Khalil Harris, Jihad Fahs, Mohamad Assaad
Abstract: Homomorphic encryption (HE) enables privacy-preserving aggregation in federated learning (FL) by allowing the server to operate on encrypted data without decryption. Existing HE-over-the-air methods mainly rely on single-key HE schemes and require channel estimation or pre-equalization to compensate for wireless fading. However, single-key HE remains vulnerable to honest-but-curious clients sharing the same secret key. In addition, compromising a single client may compromise the security of the entire network, while multi-key HE schemes provide stronger client-level security by assigning each device its own secret key. We propose a four-phase protocol that enables xMK-CKKS, a famous multi-key HE scheme, aggregation over a shared wireless channel without channel estimation. The protocol retransmits partial public keys and ciphertexts through the same channel realization, so that the dominant large-modulus encryption terms cancel algebraically during decryption. We integrate this protocol with zero-order FL over slowly varying LoS-dominant channels, where each device transmits a single encrypted scalar per round and the communication/encryption overhead is independent of the model dimension. We prove that the decoded encryption noise preserves the \(O(1/\sqrt{K})\) convergence rate up to a negligible noise floor. The protocol is secure against an honest-but-curious server colluding with up to \(N-1\) clients, and numerical results on MNIST validate the analysis.
Authors: Selim Kuzucu, Alessio Tonioni, Vasile Lup, Bernt Schiele, Federico Tombari, Muhammad Ferjad Naeem
Abstract: Large Vision-Language Models (LVLMs) map visual inputs into dense token sequences, imposing a quadratic computational bottleneck for inference. Elastic visual-token compression addresses this by training a single model that can run at multiple visual-token budgets. However, existing approaches struggle under aggressive compression. Spatial-only compression, as in nested pooling, behaves as an imperfect low-pass filter and induces spectral aliasing that obscures fine-grained detail. Query-only compression, as in nested query resampling, replaces explicit grid-aligned tokens with non-local summaries and substantially degrades spatial grounding. To resolve this representational conflict, we introduce PARCEL (Pool-Anchored Resampling with Conditioned Elastic Queries for Efficient Vision-Language Understanding), a visual tokenization architecture that dynamically partitions the labor of feature extraction. PARCEL establishes spatial pool tokens as low-frequency layout anchors and conditions elastic query tokens on these anchors through Pool-Conditioned Query Resampling. This encourages query tokens to focus on complementary visual features rather than redundant spatial mapping. Extensive evaluations across 27 benchmarks show that PARCEL improves the performance-efficiency Pareto frontier, consistently outperforming existing matryoshka baselines across visual-token budgets while preserving the "train once, deploy anywhere" paradigm.
Authors: Jingda Wu, Changxiao Cai
Abstract: Score-based diffusion models have demonstrated remarkable empirical success in learning high-dimensional distributions, particularly those exhibiting low-dimensional and multi-modal structures. However, theoretical understanding of their statistical efficiency remains limited. Existing theories typically rely on strong regularity assumptions, such as uniformly bounded densities or globally smooth score functions, which fail to capture such intrinsic structures. In this work, we study the sample complexity of diffusion models for learning distributions supported on a union of low-dimensional subspaces. Assuming that the data distribution within each subspace is subgaussian, we show that diffusion models require at most $\widetilde{O}(\varepsilon^{-k \vee 2})$ samples to achieve $\varepsilon$ error in 1-Wasserstein distance, where $k$ is the intrinsic dimension. This near-optimal convergence rate depends only on the intrinsic dimension and significantly improves upon prior theoretical guarantees that suffer from the curse of dimensionality. Notably, our analysis applies to a broad collection of distributions without imposing smoothness, bounded-density, or log-concavity assumptions. Overall, our results show that diffusion models can statistically adapt to intrinsic low-dimensional structure while naturally accommodating multi-modal data, offering a rigorous theoretical justification for their success in complex high-dimensional learning tasks.
Authors: Caleb DeLeeuw
Abstract: Biosecurity evaluations of language models typically ask whether models produce hazardous output. This paper asks a complementary question: when a model refuses, is that refusal structurally sound, or does it disappear under modest changes to prompt framing, formatting, or output length? Across five architectures, no model cleanly discriminated benign from hazard. Gemma 2 2B-IT never genuinely refused across 75 prompts, hedging on every hazard-adjacent query. Gemma 4 E2B-IT refused 65/75 prompts with chat-template formatting and 0/75 without it. Both Gemma models collapsed to 0% under an 80-token cap. Qwen 2.5 1.5B and Phi-3-mini over-refused, flagging 83-87% of benign biology as hazardous. Llama 3.2 1B showed the only meaningful tier gradient (61-point spread). To probe what drives such over-refusal, we tested a panel of Schedule I but biologically non-toxic compounds (notably psilocybin cultivation, with FDA Breakthrough Therapy status). Some models refused these at rates exceeding genuinely hazardous biology, suggesting refusal tracks legality and cultural salience over CBRN hazard. To measure the internal side, we introduce a divergence score D comparing a model's surface response label to its internal sparse autoencoder (SAE) feature activations. Full D was computed on Gemma 2 2B-IT (Gemma Scope 1) and Gemma 4 E2B-IT (author-trained bio SAE). Two fine-tuned Gemma 2 domain SAEs were released. On Gemma 4, comply and refuse responses separated by a 0.647-point gap with zero overlap (n=75), though this is preliminary, with a narrow catalog, within-sample calibration, and Gemma-family-only SAE coverage. Built over one hackathon weekend on consumer hardware (GTX 1650 Ti Max-Q, plus Colab T4 for SAE training), this preliminary evidence suggests activation-level auditing may surface failure modes invisible to behavioral evaluation, with substantial variation across architectures.
Authors: Hanning Lu, Yingguang Yang, Jinwei Su, Yang Liu, Zhaoqian Yao, Yaoming Li, Taoran Liang, Ziyi Zhang, Ran Ran, Kefu Xu, Bin Chong
Abstract: LLM-driven social bots can generate fluent, human-like text, reducing the discriminative advantage of content-based detection alone. However, coordinated campaigns still leave relational patterns -- interactions, behavioral similarity, shared neighborhoods, community positions, and coordinated activity -- that graph-based methods can exploit. Existing graph detectors face two challenges when exploiting such evidence. First, Euclidean GNNs distort hierarchical and scale-free social graphs; while hyperbolic geometry addresses this volume-growth mismatch, fixed-curvature models still assign uniform geometric resolution to structural directions with different densities and separation needs. Second, relational evidence is not always reliable: sophisticated bots forge heterophilic connections with genuine users, causing neighborhood aggregation to mix bot and human signals and dilute account-level evidence. We propose \textsc{SAHG} (Sector-Anisotropic Hyperbolic Graph), addressing both challenges. \textsc{SAHG} learns a direction-dependent curvature field $\gamma(u)$ that adapts geometric resolution across structural directions, and uses sector prototypes to convert angular concentration and alignment into classifier-readable features. To prevent contaminated aggregation from overwhelming account-level evidence, \textsc{SAHG} encodes per-account features and graph-neighborhood representations in two independent SAH channels, fusing them only at the classifier. Experiments on Fox8-23, BotSim-24, and MGTAB show that \textsc{SAHG} achieves the highest accuracy and F1 on all three benchmarks, outperforming feature-based, graph-based, LLM-based, and isotropic hyperbolic baselines. Ablation and geometric analyses confirm the effectiveness of the anisotropic geometry and dual-channel design.
Authors: Daniel Tinoco, Raquel Menezes, Carlos Baquero, Alexandra Silva
Abstract: Predicting a complete spatially correlated field from sparse observations is a fundamental challenge in spatial statistics and environmental modelling. Classical interpolation methods such as Kriging rely on Gaussian process assumptions and variography, which can limit their effectiveness in non-stationary settings and require substantial domain expertise. In this work, we leverage an architecture based on convolutional neural networks (CNNs) for spatial interpolation that is trained and applied on a single partially observed field, without access to external data or prior fields. The model is supervised directly on the observed locations and learns to predict values at unobserved points on the user defined grid. Unlike Kriging, our method does not require explicit covariance modelling or variogram estimation, and it can flexibly capture local spatial patterns in a data-driven manner. This work demonstrates the potential of CNNs for single-instance spatial interpolation under sparse supervision, offering a practical alternative to classical geostatistical methods, and extending the use of CNNs to a new problem domain.
Authors: Xingzhou Pang, Yifan Hou, Junling Wang, Mrinmaya Sachan
Abstract: While Large Vision-Language Models (VLMs) excel at interpolation, they suffer catastrophic failures in systematic generalization, most notably in visual counting. In this work, we investigate this extrapolation bottleneck by deconstructing visual counting into three cognitive stages: visual individuation, magnitude awareness, and symbolic mapping. Using synthetic Go boards and linear probes, we demonstrate that visual backbones maintain robust, linearly separable representations of quantity well into the extrapolation regime, ruling out perceptual failure. Furthermore, models retain latent magnitude awareness, successfully performing comparative reasoning on quantities they fail to enumerate. We pinpoint the collapse to the symbolic mapping stage, where the model fails to project valid visual magnitudes onto symbolic tokens. Our findings support a frac tured magnitude hypothesis: VLMs fail to acquire a universal number space, instead learning disjoint, modality-specific statistical manifolds that prevent cross-modal grounding for unseen quantities. Validated on the state-of-the-art foundation model, our results suggest that bridging this gap requires inductive priors enforcing unified representations, as data scaling alone is insufficient.
Authors: Soumita Modak
Abstract: Cluster analysis is a widely applied machine learning technique to understand the existing patterns in the population of gamma-ray bursts (GRBs), in order to explore their physical sources. In the present scenario, the number of clusters corresponding to differentiable groups is still under conflict, in spite of numerous attempts with the state-of-the-art clustering procedures. This crucial unknown parameter needs to be evaluated, either directly or indirectly in terms of other tuning parameters, to produce the clusters in GRBs through implementation of an appropriate clustering algorithm. While most of the applied algorithms reached two physically explained groups of merger and collapsar predominated by the short and long bursts respectively, other statistical approaches violated this binary partition. However, physical establishment of any additional cluster(s) is not yet confirmed. Therefore, we propose a new algorithm, from a different stream of clustering referred to as `completely parameter-free', which carries out the classification of GRBs in a manner that has not been tried so far. It indicates two main groups, of short and long duration bursts from the BATSE sample, compatible with the merger-collapsar theory.
Authors: Travis Lelle
Abstract: We show that LoRA adapters, the dominant distribution format for fine-tuned LLMs, can be reliably backdoored through training data poisoning while preserving baseline task performance. On a Qwen 2.5 1.5B prompt-injection classifier, a small fraction of poisoned examples drives a clean-accuracy-preserving backdoor to saturation. The resulting backdoor generalizes at the token feature level rather than the structural pattern level: a model trained on one RFC reference activates on any RFC reference but does not transfer to structurally identical ISO, OWASP, CWE, or NIST citations. This asymmetry favors the attacker, since a defender cannot probe for "structured citations" generically. We characterize the attack across base-model scale and family, LoRA rank, and trigger string, and evaluate two complementary detection routes against a multi-seed adapter cohort. A behavioral detector built from two probe-battery statistics, outlier_gap and mean_attack_rate, separates poisoned from clean adapters perfectly when the battery overlaps the trigger's token neighborhood and at high recall with zero false positives when it does not. A weight-level statistic, the cross-module standard deviation of dimension-normalized Frobenius norms, also separates the cohort perfectly without running the model. Combined, the two routes are robust to probe composition. Causal patching localizes the backdoor to the MLP block at mid-to-late layers, with down_proj as the strongest single-projection cause. Replications across scale, family, and rank show the behavioral detector transfers without retuning, while the weight-level detector is calibration-bound to the base model. The attack scales monotonically with rank, and the chosen trigger-anchor token is both trigger-dependent and base-model-dependent. Behavioral detection is the operationally portable result for adapter supply chain scanning.
Authors: Panyu Jiao, Shuizhou Chen, Yiheng Shen, Yuyang Wang, Runhai Ouyang, Wei Xie
Abstract: Message-passing neural networks (MPNNs) are widely used for molecular property prediction, but their deployment as monolithic architectures makes it difficult to identify how specific message-passing operators affect performance. We present an operator-level factorial benchmark that decomposes 2D molecular MPNNs into the three families of message-seed initialization, node-edge fusion, and node update operators. The resulting 84 configurations are benchmarked on ten MoleculeNet datasets under a shared experimental setup and statistical analysis protocol. Across this controlled design, performance variation is associated primarily with message construction rather than update complexity. Message-seed initialization shows significant family-level effects for both regression and classification, node-edge fusion shows a significant family-level effect for regression with descriptive advantages for concatenation-based mixing, and the update family shows no statistically supported effect for either endpoint family. A representation probe into the Quinethazone molecule further demonstrates that concatenation-based mixing can better differentiate chemically distinct heteroatoms and withstand oversmoothing than Hadamard gating. Representative configurations selected separately for classification and regression recover competitive performance relative to established molecular graph neural network (GNN) baselines, ranking numerically best on eight of ten benchmark datasets. These empirical results are interpreted through concise mechanistic analyses of representative node-edge fusion and update operators. Our findings provide empirical design heuristics for molecular MPNNs by turning model design from a search over monolithic architectures into a targeted assessment of where and how chemical information enters the message-passing pipeline.
Authors: Haoming Xu, Weihong Xu, Zongrui Li, Mengru Wang, Yunzhi Yao, Chiyu Wu, Jin Shang, Yu Gong, Shumin Deng
Abstract: Long-horizon interactions require language models to manage accumulating information: when to update their state, when to preserve their state, and what to ignore. We study this challenge as \textbf{Contextual Belief Management (CBM)}: maintaining a predicted belief state aligned with formal evidence while isolating task-irrelevant noise. To make CBM measurable, we introduce BeliefTrack, a closed-world benchmark spanning Rule Discovery and Circuit Diagnosis, where a finite belief space and symbolic verifiers enable exact turn-level evaluation. BeliefTrack diagnoses three failures: Failed Stay, Failed Update, and Failed Isolation. Across multiple LLMs, vanilla models exhibit severe CBM failures, while explicit belief-tracking prompts provide limited gains. In contrast, reinforcement learning with belief-state rewards reduces failure rates by 70.9\% on average. Further probing reveals latent belief-state dynamics behind these failures, and representation-level steering reduces failure rates by 46.1\% across two tasks\footnote{Code is coming soon at https://github.com/zjunlp/CBM.
Authors: Yicheng Tao, Yiqun Wang, Xiangchen Song, Xin Luo, Kai Liu, Jie Liu
Abstract: Semi-structured knowledge bases (SKBs) embed textual documents in a typed graph of entities and relations, and underpin applications such as product search, academic paper search, and precision-medicine inquiries. Existing hybrid retrieval systems on SKBs either use the graph only for query expansion, mix textual and structural branches under a global weighting, or rely on fine-tuned graph-traversal generators. We present GRASP, a three-stage SKB retrieval framework unifying plan-based graph retrieval, plan-conditioned fusion with a dense retriever, and a fine-tuned reranker over the fused candidates. GRASP substantially advances the state of the art on every metric across the three STaRK benchmarks, lifting average Hit@1 from 62.0 to 73.9. Ablation and sensitivity studies further confirm the effectiveness and robustness of GRASP.
Authors: Rocco Caprio, Adrien Corenflos, Sam Power
Abstract: We study the contraction in Wasserstein distance of the coordinate ascent variational inference algorithm. This is shown to hold under a transport-information inequality at the fixed points and a functional smoothness condition. The results are general and sharp, allow for local convergence guarantees, hold for general smooth manifolds, and also in some non-smooth spaces. We consider applications to Bayesian Gaussian Mixture Models, and high-dimensional Bayesian Probit Regression, and Logistic Regression with P\'olya-Gamma random variables (i.e. Jaakkola-Jordan's algorithm).
Authors: Ziwen Xu, Haiwen Hong, Linsong Yu, Benglei Cui, Longtao Huang, Hui Xue, Ningyu Zhang
Abstract: Large Language Models (LLMs) must continuously learn and update knowledge to remain effective in dynamic real-world environments. While Low-Rank Adaptation (LoRA) is widely used for such memory updates, existing studies mainly rely on qualitative downstream evaluations, leaving the quantitative capacity limits and underlying dynamics of exact parametric memory largely unexplored. To bridge this gap, we employ LoRA as a controlled memory capacity probe within the latent space to systematically quantify exact parametric memory. We introduce the Parametric Memory Law, a robust power law linking loss reduction Delta L to effective parameters and sequence length. At the token level, fine-grained analysis reveals a deterministic phase transition, demonstrating that a prediction probability of p > 0.5 constitutes a sufficient condition for verbatim recall under greedy decoding. Driven by these insights, we introduce MemFT, a threshold-guided optimization strategy that dynamically redistributes the training budget toward sub-threshold tokens. Empirical evaluations demonstrate that MemFT can enhance memory fidelity and efficiency. Code will be released at https://github.com/zjunlp/ParametricMemoryLaw.
Authors: Hanyang Jiang, Rina Foygel Barber, Ashwin Pananjady, Yao Xie
Abstract: Conformal prediction methods enjoy strong theoretical and empirical predictive inference performance, provided the data is exchangeable, and predictors are trained in a memoryless fashion. However, these assumptions and constraints are impractical in many real-data settings, such as time series (where temporal dependence violates exchangeability, and where memoryless predictors will inevitably have poor predictive accuracy). Recent work shows that the split conformal prediction method is robust to these issues of memory-based predictors and deviations from exchangeability that are common features of time-series data. However, since using sample splitting can lead to lower accuracy, this motivates asking whether other predictive inference methods (that do not rely on data splitting) could also be reliably used in the time series setting. In this work, we show that the vanilla leave-one-out jackknife can suffer an arbitrary loss of coverage even in canonical time series models with mild temporal dependence. As a remedy, we propose a careful modification tailored to such settings, which we term the \emph{leave-a-window-out} (LWO) method, and show that it can achieve valid coverage provided that the model-fitting procedure satisfies mild stability properties. Our proofs are based on quantifying the degree to which the data departs from \emph{cyclic exchangeability}, and we introduce new coefficients to measure the extent of this departure. Experiments on time series data demonstrate that our LWO method often enjoys valid coverage when the vanilla jackknife fails to cover, while producing much narrower intervals than split conformal prediction.
Authors: Anany Kotawala
Abstract: Across two public LLM leaderboards, many displayed pairwise rankings do not meet a conventional paired-test resolution target under the actual paired evaluation design: 11 of 40 Open LLM Leaderboard v1 pairwise comparisons and 4 of 9 MMLU-Pro top-10 adjacent-rank pairs are unresolved at (alpha, 1-beta) = (0.05, 0.8). The MMLU-Pro count rises to 6/9 under real subject-level clustering and stays at 5-6 out of 9 in 99.9% of category-bootstrap resamples. We frame paired LLM evaluation as a hypothesis-testing problem, invert level-alpha, power-(1-beta) tests, and report a per-pair resolution ratio q = N/N* as the primary diagnostic. A sharp small-effect expansion with an explicit second-order constant shows that the widely-used unpaired Cohen-h-plus-(1-rho) shortcut deviates from the correct N* by approximately a factor of two in the close-comparison regime, a deficit that three of five off-the-shelf calculators(Cohen 1988, G*Power, R pwr) silently inherit when the user post-multiplies their per-arm output by (1-rho). The unresolved-pair pattern remains under multiplicity correction and anytime-valid sequential testing.
Authors: Anay Mehrotra, Phuc Tran, Van H. Vu, Manolis Zampetakis
Abstract: A central goal of modern causal inference is estimating heterogeneous treatment effects to answer questions like "how does an intervention affect each unit," rather than only on average. We study this problem with panel-data where we observe $n$ units across $m$ times under unknown, non-uniform treatment assignments. The data in this setting is naturally represented as a matrix of all unit--time treatment effects. Estimating heterogeneous treatment effects can then be expressed as obtaining a good estimation of each row's average in this matrix. This allows us to formulate the problem as matrix completion, which can be solved under natural low-rankness assumptions. However, existing matrix-completion guarantees are not powerful enough to get meaningful bounds for the per-row guarantee required for estimating the heterogeneous treatment effect; roughly speaking, they are only useful for estimating average treatment effect bounds, as also illustrated in a recent line of work. We give a simple, computationally efficient estimator that, without knowledge of the propensities and under standard low-rankness and regularity assumptions, achieves a row-wise $\ell_2$ error of $\tilde{O}(\sqrt{\frac{1}{n} + \frac{n}{m^2}})$. Technically, our analysis establishes the first sharp row-wise $\ell_2$-perturbation bound for low-rank approximation, complementing existing spectral-, Frobenius-, and entrywise perturbation theory.
Authors: Jon Kleinberg, Anay Mehrotra, Amin Saberi, Grigoris Velegkas
Abstract: We study language generation in the limit under bounded memory. In this task, a learner observes examples from an unknown target language one at a time and must eventually output only new valid examples. Prior work assumes access to the entire history, a strong assumption since realistic algorithms retain limited past information. Classical work in learning theory shows memory constraints dramatically alter learnability; we extend this to language generation. First, we study memoryless generators. Under a mild enumeration restriction, every countable collection of infinite languages remains generable without memory. Without this restriction, we exactly characterize when memoryless generation is possible. For finite collections, we characterize the optimal minimax density achievable by memoryless generators -- the best density guaranteed against any collection of a given size. This combinatorial bound relies on Sperner's theorem and symmetric chain decompositions. We further show that a sliding window of the last $W$ examples does not improve this worst-case density, whereas allowing it to store $b$ adaptively chosen past examples improves the achievable density for every $b \geq 1$. Finally, we revisit identification in the limit, where the learner must converge to a single correct hypothesis for the target language. We focus on its incremental variant, where the learner remembers only its previous guess. Here, although exact identification fails on a collection of just three languages, a mild relaxation requiring convergence to an ``approximate'' version of the target is achievable for every finite collection. These results show bounded memory affects these tasks differently: generation remains achievable for every countable collection, while density and identification are confined to finite collections, with guarantees weakening as the collection grows.
Authors: Qinpei Luo, Ruichun Ma, Xinyu Zhang, Lili Qiu
Abstract: Printed circuit board (PCB) schematic design defines nearly all electronic hardware, but it remains manual and expertise-intensive. While generative AI has advanced digital and analog IC design, PCB schematic generation from natural-language intent is largely unexplored. This paper presents SchGen, the first large language model that generates editable PCB schematics from natural-language requests. The key challenge lies in the lack of an LLM-suited representation and a large-scale dataset. Current schematic formats are dominated by verbose, tool-specific syntax and geometry-heavy descriptions, making them difficult to generate reliably. We introduce a semantically grounded code representation that encodes schematic editing primitives with relative placement and pin-name-based wiring, transforming a geometry-driven generation problem into a semantics-driven matching task amenable to LLMs. We further construct a large-scale dataset of PCB schematics paired with user prompts via a human-agent collaborative pipeline that converts open-source hardware designs into our representation. Experiments show that SchGen significantly outperforms alternative representations and even larger general-purpose LLMs on wire connectivity accuracy and functional correctness. Our results highlight the critical role of representation design in enabling generative models for complex hardware design tasks.
Authors: Yaxin Luo, Jiacheng Cui, Xiaohan Zhao, Xinyi Shang, Jiacheng Liu, Xinyue Bi, Zhaoyi Li, Zhiqiang Shen
Abstract: The pretraining data mixture of Large Language Models (LLMs) constitutes their "digital DNA", shaping model behaviors, capabilities, and failure modes. Yet this composition is rarely disclosed, making post-hoc auditing of data combination or provenance difficult. In this work, we formalize $\textbf{{Data Mixture Surgery (DMS)}}$: given only generated text from a target LLM, estimate the domain-level distribution of its pretraining corpus under a predefined taxonomy. We propose $\textbf{{LLMSurgeon}}$, a strong framework that casts DMS as an inverse problem under the label-shift assumption. Rather than directly aggregating classifier outputs, LLMSurgeon estimates a calibrated $\textit{soft}$ confusion matrix and solves a constrained inverse problem to correct systematic domain confusion and recover the latent mixture prior. To evaluate, we introduce $\textbf{{LLMScan}}$, a recipe-verifiable evaluation suite built from open-source LLMs with transparent pretraining mixtures. Across LLMScan, LLMSurgeon recovers domain mixtures with high fidelity under fixed protocols. Our work presents a practical, post-hoc approach for auditing the digital DNA of foundation models without access to their training data.
Authors: Jusuk Lee, Seungjae Lee, Jonghun Shin, Hoseong Jung, Sungha Kim, Daesol Cho, H. Jin Kim, Jia-Bin Huang, Furong Huang
Abstract: Robot manipulation critically depends on perception that preserves the action-relevant aspects of a scene. Yet most robot learning pipelines are built upon visual encoders pre-trained for static recognition or vision-language alignment, leaving motion understanding to downstream policies. We introduce DynaFLIP, a dynamics-aware multimodal pre-training framework that pushes motion understanding upstream into perception. We construct image-language-3D flow triplets from heterogeneous human and robot videos, and use these triplets as training-time supervision to shape an image-only encoder. Our key idea is to encourage the three modalities to span a small simplex volume in the shared hyperspherical space -- a smaller simplex volume indicating stronger alignment. To avoid the geometric ambiguity and trivial collapse of naive volume minimization, we combine simplex-volume minimization with a cosine regularizer and a contrastive objective. Our analyses show that DynaFLIP focuses on control-relevant regions critical for manipulation. The resulting dynamics-aware representations serve as reusable visual backbones and consistently outperform baselines across diverse downstream policies, including VLAs. We validate this across diverse simulation and real-world setups, with gains reaching +22.5% under out-of-distribution scenarios. Our results suggest that robot generalization improves when visual representations are trained to encode not just what is present, but how the world changes under action.
Authors: Matteo Tortora, Francesco Conte, Gianluca Natrella, Paolo Soda
Abstract: Accurate forecasting of renewable generation is crucial to facilitate the integration of Renewable Energy Sources into the power system. Focusing on photovoltaic (PV) units, forecasting methods can be divided into two main categories: physics-based and data-based strategies, with Artificial Intelligence (AI)-based models providing state-of-the-art performance. However, while these AI-based models can capture complex patterns and relationships in the data, they ignore the underlying physical prior knowledge of the phenomenon. Therefore, in this paper, we propose MATNet, a novel transformer-based multimodal architecture for multi-step day-ahead PV power generation forecasting. The model is fed with historical PV data and historical and forecast weather data through a multi-level joint fusion approach, employing a soft-attention mechanism at multiple fusion stages. We evaluate the effectiveness of MATNet on the Ausgrid benchmark dataset, where it significantly outperforms various baseline models, achieving an RMSE of 0.0445, corresponding to a relative improvement of approximately 65% compared to the best-performing baseline method. The analysis is further enriched by a comprehensive set of ablation studies, a sensitivity analysis on missing data, which highlights MATNet's resilience to input degradation, a cross-site zero-shot generalization evaluation on five external PV datasets, demonstrating MATNet's robustness under significant domain shifts, and an assessment of the model's computational complexity, confirming its favorable balance between predictive accuracy and computational efficiency. These results highlight MATNet's potential as a reliable and efficient solution to facilitate the integration of PV energy into the power grid. The code is available at https://github.com/arco-group/MATNet.
Authors: Haoyang Liu, Yufei Kuang, Jie Wang, Xijun Li, Yongdong Zhang, Feng Wu
Abstract: Machine learning has been successfully applied to improve the efficiency of Mixed-Integer Linear Programming (MILP) solvers. However, the learning-based solvers often suffer from severe performance degradation on unseen MILP instances -- especially on large-scale instances from a perturbed environment -- due to the limited diversity of training distributions. To tackle this problem, we propose a novel approach, which is called Adversarial Instance Augmentation and does not require to know the problem type for new instance generation, to promote data diversity for learning-based branching modules in the branch-and-bound (B&B) Solvers (AdaSolver). We use the bipartite graph representations for MILP instances and obtain various perturbed instances to regularize the solver by augmenting the graph structures with a learned augmentation policy. The major technical contribution of AdaSolver is that we formulate the non-differentiable instance augmentation as a contextual bandit problem and adversarially train the learning-based solver and augmentation policy, enabling efficient gradient-based training of the augmentation policy. To the best of our knowledge, AdaSolver is the first general and effective framework for understanding and improving the generalization of both imitation-learning-based (IL-based) and reinforcement-learning-based (RL-based) B&B solvers. Extensive experiments demonstrate that by producing various augmented instances, AdaSolver leads to a remarkable efficiency improvement across various distributions.
Authors: Zhongtian Ma, Qiaosheng Zhang, Zhen Wang
Abstract: This paper considers the problem of completing a rating matrix based on sub-sampled matrix entries as well as observed social graphs and hypergraphs. We show that there exists a \emph{sharp threshold} on the sample probability for the task of exactly completing the rating matrix -- the task is achievable when the sample probability is above the threshold, and is impossible otherwise -- demonstrating a phase transition phenomenon. The threshold can be expressed as a function of the ``quality'' of hypergraphs, enabling us to \emph{quantify} the amount of reduction in sample probability due to the exploitation of hypergraphs. This also highlights the usefulness of hypergraphs in the matrix completion problem. En route to discovering the sharp threshold, we develop a computationally efficient matrix completion algorithm that effectively exploits the observed graphs and hypergraphs. Theoretical analyses show that our algorithm succeeds with high probability as long as the sample probability exceeds the aforementioned threshold, and this theoretical result is further validated by synthetic experiments. Moreover, our experiments on a real social network dataset (with both graphs and hypergraphs) show that our algorithm outperforms other state-of-the-art matrix completion algorithms.
Authors: Hallgrimur Thorsteinsson, Valdemar J Henriksen, Daniel I R Cruz, Raghavendra Selvan, Tong Chen
Abstract: As deep learning (DL) models are increasingly being integrated into our everyday lives, ensuring their safety by making them robust against adversarial attacks has become increasingly critical. DL models have been found to be susceptible to adversarial attacks by introducing small, targeted perturbations to disrupt the input data. Adversarial training has been presented as a mitigation strategy that can result in more robust models. This adversarial robustness comes with additional computational costs required to design adversarial attacks during training. The two objectives -- adversarial robustness and computational efficiency -- then appear to be in conflict with each other. In this work, we explore the effects of neural network compression on adversarial robustness. We specifically explore the effects of fine-tuning on compressed models, and present the trade-off between standard fine-tuning and adversarial fine-tuning. Our results show that adversarial fine-tuning of compressed models can yield large improvements to their robustness performance. We present experiments on several benchmark datasets showing that adversarial fine-tuning of compressed models can achieve robustness performance comparable to adversarially trained models, while also improving computational efficiency. Source code is available here: https://github.com/saintslab/Adver-Fine.
Authors: Yiran Qiao, Yu Yin, Chen Chen, Jing Ma
Abstract: While machine learning models have proven effective across various scenarios, it is widely acknowledged that many models are vulnerable to adversarial attacks. Recently, there have emerged numerous efforts in adversarial defense. Among them, certified defense is well known for its theoretical guarantees against arbitrary adversarial perturbations on input within a certain range (e.g., $l_2$ ball). However, most existing works in this line struggle to generalize their certified robustness in other data domains with distribution shifts. This issue is rooted in the difficulty of eliminating the negative impact of spurious correlations on robustness in different domains. To address this problem, in this work, we propose a novel certified defense framework GLEAN, which incorporates a causal perspective into the generalization problem in certified defense. More specifically, our framework integrates a certifiable causal factor learning component to disentangle the causal relations and spurious correlations between input and label, and thereby exclude the negative effect of spurious correlations on defense. On top of that, we design a causally certified defense strategy to handle adversarial attacks on latent causal factors. In this way, our framework is not only robust against malicious noises on data in the training distribution but also can generalize its robustness across domains with distribution shifts. Extensive experiments on benchmark datasets validate the superiority of our framework in certified robustness generalization in different data domains. Code is available in the supplementary materials.
Authors: Seunghan Lee, Taeyoung Park, Kibok Lee
Abstract: Recent advancements in foundation models have been successfully extended to the time series (TS) domain, facilitated by the emergence of large-scale TS datasets. However, previous efforts have primarily Capturing channel dependency (CD) is essential for modeling multivariate time series (TS), and attention-based methods have been widely employed for this purpose. Nonetheless, these methods primarily focus on modifying the architecture, often neglecting the importance of dataset-specific characteristics. In this work, we introduce the concept of partial channel dependence (PCD) to enhance CD modeling in Transformer-based models by leveraging dataset-specific information to refine the CD captured by the model. To achieve PCD, we propose channel masks (CMs), which are integrated into the attention matrices of Transformers via element-wise multiplication. CMs consist of two components: 1) a similarity matrix that captures relationships between the channels, and 2) dataset-specific and learnable domain parameters that refine the similarity matrix. We validate the effectiveness of PCD across diverse tasks and datasets with various backbones. Code is available at this repository: https://github.com/YonseiML/pcd.
Authors: Quan Zhou, Changhua Pei, Fei Sun, Jing Han, Zhengwei Gao, Dan Pei, Haiming Zhang, Gaogang Xie, Jianhui Li
Abstract: Time series anomaly detection (TSAD) underpins real-time monitoring in cloud services and web systems, allowing rapid identification of anomalies to prevent costly failures. Most TSAD methods driven by forecasting models tend to overfit by emphasizing minor fluctuations. Our analysis reveals that effective TSAD should focus on modeling "normal" behavior through smooth local patterns. To achieve this, we reformulate time series modeling as approximating the series with smooth univariate functions. The local smoothness of each univariate function ensures that the fitted time series remains resilient against local disturbances. However, a direct KAN implementation proves susceptible to these disturbances due to the inherently localized characteristics of B-spline functions. We thus propose KAN-AD, replacing B-splines with truncated Fourier expansions and introducing a novel lightweight learning mechanism that emphasizes global patterns while staying robust to local disturbances. On four popular TSAD benchmarks, KAN-AD achieves an average 15% improvement in detection accuracy (with peaks exceeding 27%) over state-of-the-art baselines. Remarkably, it requires fewer than 1,000 trainable parameters, resulting in a 50% faster inference speed compared to the original KAN, demonstrating the approach's efficiency and practical viability.
Authors: Yuxin Tian, Mouxing Yang, Yuhao Zhou, Jian Wang, Qing Ye, Tongliang Liu, Gang Niu, Jiancheng Lv
Abstract: Conventional federated learning (FL) heavily depends on high-quality labels, which are often impractical in the real world, leading to the federated label-noise (F-LN) problem. Worse still, the F-LN problem is exacerbated by the heterogeneity of FL, whereas clients experience different label-noise types, ratios, and data distribution. In this study, we first observe an intriguing phenomenon that the global model of FL exhibits a slow memorization of noisy labels, suggesting its ability to maintain reliable predictions and robust representations in FL. Motivated by this, we propose a novel method termed Federated Global Reviser (\method), a straightforward yet effective method comprising three modules that collaboratively rectify noisy labels and regularize local training. By exploiting this inherent property, \method\ improves the label-noise robustness of FL in a self-contained manner. Extensive experiments on three widely used F-LN benchmarks demonstrate the superior performance of FedGR, consistently outperforming eight state-of-the-art baselines even in severe label-noise and data heterogeneity. Code: https://github.com/cs-yuxintian/FedGR-ICML26
Authors: Kosio Beshkov
Abstract: Previous research has proven that the set of maps implemented by neural networks with a ReLU activation function is identical to the set of piecewise linear continuous maps. Furthermore, such networks induce a hyperplane arrangement splitting the input domain of the network into convex polyhedra $G_J$ over which a network $\Phi$ operates in an affine manner. In this work, we leverage these properties to define an equivalence relation $\sim_\Phi$ on top of an input dataset, which defines a quotient space that can be split into two sets related to the local rank of $\Phi_J$ and the intersections $\cap \text{Im}\Phi_{J_i}$. We refer to the latter as the \textit{overlap decomposition} $\mathcal{O}_\Phi$ and prove that if the intersections between each polyhedron and an input manifold are convex, the homology groups of neural representations are isomorphic to quotient homology groups $H_k(\Phi(\mathcal{M})) \simeq H_k(\mathcal{M}/\mathcal{O}_\Phi)$. This lets us intrinsically calculate the Betti numbers of neural representations without the choice of an external metric. We develop methods to numerically compute the overlap decomposition through linear programming and a union-find algorithm. Using this framework, we perform several experiments on toy datasets showing that, compared to standard persistent homology, our overlap homology-based computation of Betti numbers tracks purely topological rather than geometric features. Finally, we study the evolution of the overlap decomposition during training on several classification problems and discuss some shortcomings of our method.
Authors: Petr Sokerin, Maria Kovaleva, Ekaterina Boyarina, Pavel Tikhomirov, Denis Vorobiyov, Alexey Zaytsev
Abstract: Representation learning produces models in different domains, such as store purchases, client transactions, and general people's behavior. However, such models for event sequences usually process each sequence in isolation, ignoring context from those that co-occur in time. This limitation is particularly problematic in domains with fast-evolving conditions, like finance and e-commerce, or when certain sequences lack recent events. We develop a method that aggregates information from multiple user representations, augmenting a specific user's representation in a setting with multiple co-occurring event sequences, achieving better quality than processing each sequence independently. Our study considers diverse aggregation approaches, ranging from simple pooling techniques to Learnable attention aggregation, that can highlight more complex information flow among other users. The proposed methods operate on top of an existing encoder and support its efficient fine-tuning. Across nine diverse event sequence datasets (finance, e-commerce, entertainment, etc.) and downstream tasks, Learnable attention improves metric scores, both with and without fine-tuning, while mean pooling yields a smaller but still significant gain.
Authors: Shutong Ding, Yimiao Zhou, Ke Hu, Xi Yao, Junchi Yan, Xiaoying Tang, Ye Shi
Abstract: Recent advances in diffusion models show promising potential to accelerate nonconvex problem solving by leveraging their multimodality. However, most existing diffusion-based optimization approaches rely on supervised learning and lack a mechanism to enforce constraint satisfaction, which is required in real-world applications. In that case, we investigate and theoretically analyze the inherent problem of supervised diffusion solvers and identify the distributional misalignment problem, i.e., the generated solution distribution often exhibits low probability mass on the feasible region. To resolve this issue, we propose DiOpt, a new diffusion-based learning framework for constrained nonconvex optimization, which effectively learns the mapping from noise to the constraint region. Specifically, this framework operates in two distinct phases: an initial warm-start phase, implemented via supervised learning, followed by a bootstrapping training phase. This dual-phase architecture is designed to iteratively refine solutions, thereby improving the objective function with high constraint satisfaction. Finally, we also employ a solution selection technique in inference for better optimality. Notably, DiOpt is the first successful integration of the diffusion solver in constrained nonconvex optimization. Evaluations on diverse nonconvex tasks demonstrate the superiority of DiOpt in both optimality and constraint satisfaction. Our official page is released at https://dingsht.tech/diopt-webpage.
Authors: Jianzhou Chen, Jinyang Sun, Xiumei Wang, Xi Chen, Heyu Chu, Guo Song, Yuji Luo, Xingping Zhou, Rong Gu
Abstract: Objective. Heart failure is one of the leading causes of death worldwide, with millions of deaths each year, according to data from the World Health Organization (WHO) and other public health agencies. While significant progress has been made in the field of heart failure, leading to improved survival rates and improvement of ejection fraction, there remains substantial unmet needs, due to the complexity and multifactorial characteristics. This study aims to propose and evaluate a composable strategy framework for assessment and treatment optimization in heart failure, designed to provide more holistic patient evaluation and management. Approach. The framework leverages multi-modal algorithms to analyze a comprehensive range of patient data, explicitly integrating cine cardiac magnetic resonance (cine CMR) sequences, structured clinical metrics (e.g., lab results, demographics), and unstructured textual records (e.g., medical history, prescriptions). By integrating these various data sources, our framework offers a more holistic evaluation and optimized treatment plan for patients. Main results. The multi-modal framework demonstrates superior accuracy in HF prognosis prediction compared to single-modal AI algorithms. Additionally, it enables a detailed evaluation of the impact of various pathological indicators on HF outcomes. Significance. By integrating heterogeneous clinical data in a systematic manner, this approach supports more comprehensive prognosis assessment and facilitates optimized, personalized treatment planning for heart failure patients.
Authors: Jindong Li, Tim Hamann, Jens Barth, Peter K\"ampf, Dario Zanca, Bj\"orn Eskofier
Abstract: Handwriting recognition (HWR) using inertial measurement unit (IMU) data remains challenging due to variations in writing styles and the limited availability of datasets. Previous approaches often struggle with handwriting from unseen writers, making writer-independent (WI) recognition a crucial yet difficult problem. This paper presents a model designed to improve WI HWR on IMU data, using a CNN encoder and BiLSTM-based decoder. Our approach demonstrates strong robustness to unseen handwriting styles, outperforming existing methods on the WI splits of both the public OnHW dataset and our word-based dataset, achieving character error rates (CERs) of 7.37% and 9.44%, and word error rates (WERs) of 15.12% and 32.17%, respectively. Robustness evaluation shows that our model maintains superior performance across different age groups, with knowledge learned from one group generalizing better to another compared to other approaches. Evaluation on our sentence-based dataset further demonstrates the potential for recognizing full sentences. Through comprehensive ablation studies, we show that our design choices achieve a strong balance between performance and efficiency. These findings support the development of more adaptable and scalable HWR systems for real-world applications.
Authors: Seoungbin Bae, Dabeen Lee
Abstract: We study the problem of neural logistic bandits, where the main task is to learn an unknown reward function within a logistic link function using a neural network. Existing approaches either exhibit unfavorable dependencies on $\kappa$, where $1/\kappa$ represents the minimum variance of reward distributions, or suffer from direct dependence on the feature dimension $d$, which can be huge in neural network-based settings. In this work, we introduce a novel Bernstein-type inequality for self-normalized vector-valued martingales that is designed to bypass a direct dependence on the ambient dimension. This lets us deduce a regret upper bound that grows with the effective dimension $\widetilde{d}$, not the feature dimension, while keeping a minimal dependence on $\kappa$. Based on the concentration inequality, we propose two algorithms, NeuralLog-UCB-1 and NeuralLog-UCB-2, that guarantee regret upper bounds of order $\widetilde{O}(\widetilde{d}\sqrt{\kappa T})$ and $\widetilde{O}(\widetilde{d}\sqrt{T/\kappa})$, respectively, improving on the existing results. Lastly, we report numerical results on both synthetic and real datasets to validate our theoretical findings.
Authors: Yongding Tian, Zaid Al-Ars, Maksim Kitsak, Peter Hofstee
Abstract: Empirical studies have shown that continuous low-loss paths can be constructed between independently trained neural network models. This phenomenon, known as mode connectivity, refers to the existence of such paths between distinct modes-i.e., well-trained solutions in parameter space. However, existing empirical methods do not reliably connect independently trained modes and have been evaluated mainly on a narrow set of architectures (e.g., basic CNNs, VGG, and ResNet), leaving their effectiveness on newer models unclear. In this work, we propose a new empirical algorithm for connecting independently trained modes that generalizes beyond traditional architectures and supports a broader range of networks, including MobileNet, ShuffleNet, EfficientNet, RegNet, Deep Layer Aggregation (DLA), and Compact Convolutional Transformers (CCT). In addition to broader applicability, the proposed method yields more consistent connectivity paths across independently trained mode pairs and supports connecting modes obtained with different training hyperparameters.
Authors: Jiaxiang Yi, Miguel A. Bessa
Abstract: Real-world data contains aleatoric uncertainty - irreducible noise arising from imperfect measurements or from incomplete knowledge about the data generation process. Mean-variance estimation networks can learn this type of uncertainty but require ad-hoc regularization strategies to avoid overfitting and are unable to predict epistemic uncertainty (model uncertainty). Conversely, Bayesian neural networks predict epistemic uncertainty but are notoriously difficult to train due to the approximate nature of Bayesian inference. We propose to cooperatively train a variance estimation network with a Bayesian neural network and empirically demonstrate that the resulting model disentangles aleatoric and epistemic uncertainties while improving the mean estimation. We demonstrate the effectiveness and scalability of this method across a diverse range of datasets, including a time-dependent heteroscedastic regression dataset we created where the aleatoric uncertainty is known. The proposed method is straightforward to implement, robust, and adaptable to various model architectures.
Authors: Dan Qiao, Wenhao Li, Shanchao Yang, Hongyuan Zha, Baoxiang Wang
Abstract: Offline cooperative multi-agent reinforcement learning (MARL) faces unique challenges due to distributional shifts, particularly stemming from the high dimensionality of joint action spaces and the presence of out-of-distribution joint action selections. In this work, we highlight that a fundamental challenge in offline MARL arises from the multi-equilibrium nature of cooperative tasks, which induces a highly multimodal joint behavior policy space coupled with heterogeneous-quality behavior data. This makes it difficult for individual policy regularization to align with a consistent coordination pattern, leading to the policy distribution shift problems. To tackle this challenge, we design a sequential score function decomposition method that distills per-agent regularization signals from the joint behavior policy, which induces coordinated modality selection under decentralized execution constraints. Then we leverage a flexible diffusion-based generative model to learn these score functions from multimodal offline data, and integrate them into joint-action critics to guide policy updates toward high-reward, in-distribution regions under a shared team reward. Our approach achieves state-of-the-art performance across multiple particle environments and Multi-agent MuJoCo benchmarks consistently. To the best of our knowledge, this is the first work to explicitly address the distributional gap between offline and online MARL, paving the way for more generalizable offline policy-based MARL methods.
Authors: Ruiqi Lyu, Alistair Turcan, Bryan Wilder
Abstract: Concept shift occurs when the distribution of labels conditioned on the features changes between domains, which can make even a well-tuned ML model miscalibrated on a new domain. Identifying these shifted features provides unique insight into how feature-label relationships differ between domains, considering the difference may be across a scientifically relevant dimension, such as time, disease status, population, etc. In this paper, we propose SGShift, a method for attributing performance degradation under concept shift in tabular data to a sparse set of shifted features. We frame concept shift as a feature selection task to learn the features that can explain performance differences between models in the source and target domain. This framework enables SGShift to adapt powerful statistical tools such as generalized additive models, knockoffs, and absorption towards identifying these shifted features. We conduct extensive experiments in synthetic and real data across various ML models and find SGShift can identify shifted features much more accurately than baseline methods, requires few samples in the shifted domain, and is robust to complex cases of concept shift.
Authors: Yuheng Lei, Sitong Mao, Shunbo Zhou, Hongyuan Zhang, Xuelong Li, Ping Luo
Abstract: A generalist agent must continuously learn and adapt throughout its lifetime, achieving efficient forward transfer while minimizing catastrophic forgetting. Previous work within the dominant pretrain-then-finetune paradigm has explored parameter-efficient fine-tuning for single-task adaptation, effectively steering a frozen pretrained model with a small number of parameters. However, in the context of lifelong learning, these methods rely on the impractical assumption of a test-time task identifier and restrict knowledge sharing among isolated adapters. To address these limitations, we propose Dynamic Mixture of Progressive Parameter-Efficient Expert Library (DMPEL) for lifelong robot learning. DMPEL progressively builds a low-rank expert library and employs a lightweight router to dynamically combine experts into an end-to-end policy, enabling flexible and efficient lifelong forward transfer. Furthermore, by leveraging the modular structure of the fine-tuned parameters, we introduce expert coefficient replay, which guides the router to accurately retrieve frozen experts for previously encountered tasks. This technique mitigates forgetting while being significantly more storage- and computation-efficient than experience replay over the entire policy. Extensive experiments on the lifelong robot learning benchmark LIBERO demonstrate that our framework outperforms state-of-the-art lifelong learning methods in success rates during continual adaptation, while utilizing minimal trainable parameters and storage.
Authors: Wenhao Dai, Haodong Deng, Mengfei Rong, Xinyu Yang, Hongyu Liu, Fangxin Liu, Hailong Yang, Qianwen Cao, Qingxiao Sun
Abstract: Large language models (LLMs) are popular around the world due to their powerful understanding capabilities. As the core component of LLMs, accelerating Transformer through parallelization has gradually become a hot research topic. Mask layers introduce sparsity into Transformer to reduce calculations. However, previous works rarely focus on the performance optimization of sparse Transformer. In addition, current static operator fusion schemes fail to adapt to diverse application scenarios. To address the above problems, we propose STOF, a framework that incorporates optimizations for Sparse Transformer that enables flexible masking and Operator Fusion on GPU. For multi-head attention (MHA) structure, STOF maps the computation to row-wise or blockwise kernels with unique storage formats according to analytical modeling. For downstream operators, STOF maps the fusion scheme to compilation templates and determines the optimal running configuration through two-stage searching. The experimental results show that compared to the stateof-the-art work, STOF achieves maximum speedups of 1.6x in MHA computation and 1.4x in end-to-end inference.
Authors: Yang Dai, Oubo Ma, Longfei Zhang, Xingxing Liang, Xiaochun Cao, Shouling Ji, Jiaheng Zhang, Jincai Huang, Li Shen
Abstract: Recent advances in Trajectory Optimization (TO) models have achieved remarkable success in offline reinforcement learning. However, their vulnerabilities against backdoor attacks are poorly understood. We find that existing backdoor attacks in reinforcement learning are based on reward manipulation, which are largely ineffective against the TO model due to its inherent sequence modeling nature. Moreover, the complexities introduced by high-dimensional action spaces further compound the challenge of action manipulation. To address these gaps, we propose TrojanTO, the first action-level backdoor attack against TO models. TrojanTO employs alternating training to enhance the connection between triggers and target actions for attack effectiveness. To improve attack stealth, it utilizes precise poisoning via trajectory filtering for normal performance and batch poisoning for trigger consistency. Extensive evaluations demonstrate that TrojanTO effectively implants backdoor attacks across diverse tasks and attack objectives with a low attack budget (0.3\% of trajectories). Furthermore, TrojanTO exhibits broad applicability to DT, GDT, and DC, underscoring its scalability across diverse TO model architectures.
Authors: Phoomraphee Luenam, Andreas Spanopoulos, Amit Sant, Thomas Hofmann, Sotiris Anagnostidis, Sidak Pal Singh
Abstract: Model fusion seeks to combine independently trained neural networks into a single model without retraining, but is complicated by representational divergence arising from permutation invariance, random initialization, and heterogeneous training data. Existing methods struggle particularly in zero-shot settings under non-IID data distributions, and are often limited to specific architectures or pairwise fusion. We introduce a neuron-centric family of fusion algorithms that frames fusion as a principled representation-matching problem: intermediate neurons across parent models are grouped into target representations, which the fused model's corresponding sub-networks are then trained to approximate. Unlike prior work, our approach incorporates neuron attribution scores to bias alignment toward salient features, and can be applied to any architecture modularizable as a DAG of levels -- empirically validated on VGGs, ResNets, and ViTs. Experiments across standard benchmarks show consistent improvements over existing fusion methods, with the largest gains in zero-shot and non-IID scenarios. Code is available at https://github.com/AndrewSpano/model-fusion-via-retrofitting.
URLs: https://github.com/AndrewSpano/model-fusion-via-retrofitting.
Authors: Xi Chen, Jianchuan Yang, Junjie Zhang, Runnan Yang, Xu Liu, Hong Wang, Tinghui Zheng, Ziyu Ren, Wenqi Hu
Abstract: Physics-Informed Neural Networks (PINNs) offer a powerful framework for solving PDEs by embedding physical laws into the learning process. However, when applied to domains with irregular boundaries, PINNs often suffer from instability and slow convergence, which stems from (1) inconsistent normalization due to geometric anisotropy, (2) inaccurate boundary enforcement, and (3) imbalanced loss term competition. A common workaround is to map the domain to a regular space. Yet, conventional mapping methods rely on case-specific meshes, define Jacobians at pre-specified fixed nodes, reformulate PDEs via the chain rule-making them incompatible with modern automatic differentiation, tensor-based frameworks. To bridge this gap, we propose JacobiNet, a learning-based coordinate-transformed PINN framework that unifies domain mapping and PDE solving within an end-to-end differentiable architecture. JacobiNet enables direct Jacobian computation via autograd, shares computation graph with downstream PINNs, thereby avoiding case-specific meshing, explicit Jacobian computation/storage, and manual PDE reformulation while unlocking geometric-editing operations. Separating physical modeling from geometric complexity, JacobiNet (1) addresses normalization challenges in the original anisotropic coordinates, (2) facilitates the hard enforcement of boundary conditions, and (3) mitigates the long-standing imbalance among loss terms. Evaluated on various PDEs, JacobiNet reduces the relative L2 error from 0.11-0.73 to 0.01-0.09, achieving an average 15.6x improvement in accuracy. In vessel-like domains with varying shapes, JacobiNet enables millisecond-level mapping inference for unseen geometries, improves prediction accuracy by an average of 3.65x, while delivering over 10x speedup-demonstrating strong generalization, accuracy, and efficiency.
Authors: Shibin Su, Guoqiang Liang, De Cheng, Shizhou Zhang, Lingyan Ran
Abstract: Online Class-Incremental Learning (OCIL) enables models to learn continuously from non-i.i.d. data streams. Since samples of the data streams can be seen only once, it is more suitable for real-world scenarios compared to offline learning. However, this constraint intensifies the challenge for OCIL in maintaining an appropriate balance between stability and plasticity. Moreover, under stricter memory buffer constraints in real world, current replay-based methods are less effective. While ensemble methods improve plasticity, they often struggle with stability. Inspired by the Global Workspace Theory (GWT), we propose a novel approach that enhances ensemble learning through a Global Workspace Model (GWM)-a shared, implicit memory that guides the learning of multiple student models. The GWM is formed by fusing the parameters of all students within each training batch, capturing the historical learning trajectory and serving as a dynamic anchor for knowledge consolidation. Like the broadcasting mechanism of GWT, the GWM is redistributed periodically to students, stabilizing learning and promoting cross-task consistency. In addition, we introduce a multi-level collaborative distillation mechanism. It enforces peer-to-peer consistency among students and preserves historical knowledge by aligning each student with the GWM. As a result, student models remain adaptable to new tasks while maintaining previously learned knowledge, striking a better balance between stability and plasticity. Extensive experiments on three standard OCIL benchmarks show that our method delivers significant performance improvement for several OCIL models across various memory budgets. The code is available at https://github.com/susususushi/GWM.
Authors: Caio de Prospero Iglesias, Kimberly Villalobos Carballo, Dimitris Bertsimas
Abstract: We address the problem of policy selection in contextual stochastic optimization (CSO), where covariates are available as contextual information and decisions must satisfy hard feasibility constraints. In many CSO settings, multiple candidate policies--arising from different modeling paradigms--exhibit heterogeneous performance across the covariate space, with no single policy uniformly dominating. We propose Prescribe-then-Select (PS), a modular framework that first constructs a library of feasible candidate policies and then learns a meta-policy to select the best policy for the observed covariates. We implement the meta-policy using ensembles of Optimal Policy Trees trained via cross-validation on the training set, making policy choice entirely data-driven. Across two benchmark CSO problems--single-stage newsvendor and two-stage shipment planning--PS consistently outperforms the best single policy in heterogeneous regimes of the covariate space and converges to the dominant policy when such heterogeneity is absent. All the code to reproduce the results can be found at https://anonymous.4open.science/r/Prescribe-then-Select-TMLR.
URLs: https://anonymous.4open.science/r/Prescribe-then-Select-TMLR.
Authors: Kevin Bachelor, Sanya Murdeshwar, Daniel Sabo, Razvan Marinescu
Abstract: Machine-learned coarse-grained (CG) potentials are fast, but degrade over time when simulations reach under-sampled bio-molecular conformations, and generating widespread all-atom (AA) data to combat this is computationally infeasible. We propose a novel active learning (AL) framework for CG neural network potentials in molecular dynamics (MD). Building on the CGSchNet model, our method employs root mean squared deviation (RMSD)-based frame selection from MD simulations in order to generate data on-the-fly by querying an oracle during the training of a neural network potential. This framework preserves CG-level efficiency while correcting the model at precise, RMSD-identified coverage gaps. By training CGSchNet, a coarse-grained neural network potential, we empirically show that our framework explores previously unseen configurations and trains the model on unexplored regions of conformational space. Our active learning framework enables a CGSchNet model trained on the Chignolin protein to achieve a 33.05\% improvement in the Wasserstein-1 (W1) metric in Time-lagged Independent Component Analysis (TICA) space on an in-house benchmark suite.
Authors: Michael Sullivan, Alexander Koller
Abstract: Process reward models (PRMs) allow for fine-grained credit assignment in reinforcement learning (RL), and seemingly contrast with outcome reward models (ORMs), which assign a single reward to an entire trajectory. However, we provide theoretical proof in this work that the Group Relative Policy Optimization (GRPO) RL algorithm equipped with an ORM is in fact equivalent to a PRM-aware RL objective equipped with a non-trivial, Monte-Carlo-based PRM (given mild assumptions). Leveraging the framework of GRPO-as-a-PRM, we identify a flaw in the GRPO objective that interacts with imbalanced process steps and rewards to hinder both exploration and exploitation (under different conditions). We propose a simple modification to the algorithm to mitigate this defect ($\lambda$-GRPO), and show that LLMs tuned with $\lambda$-GRPO outperform LLMs tuned with standard GRPO on downstream reasoning tasks\textemdash and reach peak performance more rapidly. These results show that we can leverage the hidden, built-in PRM structure within the vanilla GRPO algorithm to boost model performance without employing an explicit PRM, and with a negligible impact on training time and cost.
Authors: Tian Lan, Hao Duong Le, Jinbo Li, Wenjun He, Meng Wang, Chenghao Liu, Chen Zhang
Abstract: Time series anomaly detection (TSAD) is a critical task, but developing models that generalize to unseen data in a zero-shot manner remains a major challenge. Prevailing foundation models for TSAD predominantly rely on reconstruction-based objectives, which suffer from a fundamental objective mismatch: they struggle to identify subtle anomalies while often misinterpreting complex normal patterns, leading to high rates of false negatives and positives. To overcome these limitations, we introduce \texttt{TimeRCD}, a novel foundation model for TSAD built upon a new pre-training paradigm: Relative Context Discrepancy (RCD). Instead of learning to reconstruct inputs, \texttt{TimeRCD} is explicitly trained to identify anomalies by detecting significant discrepancies between adjacent time windows. This relational approach, implemented with a standard Transformer architecture, enables the model to capture contextual shifts indicative of anomalies that reconstruction-based methods often miss. To facilitate this paradigm, we develop a large-scale, diverse synthetic corpus with token-level anomaly labels, providing the rich supervisory signal necessary for effective pre-training. Extensive experiments demonstrate that \texttt{TimeRCD} significantly outperforms existing general-purpose and anomaly-specific foundation models in zero-shot TSAD across diverse datasets. Our results validate the superiority of the RCD paradigm and establish a new, effective path toward building robust and generalizable foundation models for time series anomaly detection.
Authors: Kosio Beshkov, Anders Malthe-S{\o}renssen
Abstract: While protein language models (PLMs) are one of the most promising avenues of research for future de novo protein design, the way in which they transform sequences to hidden representations, as well as the information encoded in such representations is yet to be fully understood. Several works have attempted to propose interpretability tools for PLMs, but they have focused on understanding how individual sequences are transformed by such models. Therefore, the way in which PLMs transform the whole space of sequences along with their relations is still unknown. In this work we attempt to understand this transformed space of sequences by identifying protein structure and representation with square-root velocity (SRV) representations and graph filtrations. Both approaches naturally lead to a metric space in which pairs of proteins or protein representations can be compared with each other. We analyze different types of proteins from the SCOP dataset and show that the Karcher mean and effective dimension of the SRV shape space follow a non-linear pattern as a function of the layers in ESM2 models of different sizes. Furthermore, we use graph filtrations as a tool to study the context lengths at which models encode the structural features of proteins. We find that PLMs preferentially encode immediate as well as local relations between residues, but start to degrade for larger context lengths. The most structurally faithful encoding tends to occur close to, but before the last layer of the models, indicating that training a folding model ontop of these layers might lead to improved folding performance.
Authors: Youngbin Choi, Minjong Lee, Saemi Moon, Seunghyuk Cho, Chaehyeon Chung, MoonJeong Park, Dongwoo Kim
Abstract: LLM-generated drafts often contain subtle factual or logical errors, yet prior work shows that models struggle to reliably integrate multi-turn feedback aimed at fixing them. We propose in-place feedback, an interaction paradigm in which the user directly edits the model's previous response and the model continues generation from the edited context. In-place feedback consistently outperforms standard multi-turn feedback across five reasoning-intensive benchmarks while requiring fewer tokens, and our fine-grained analysis shows that it applies corrections more reliably and propagates them to subsequent reasoning. A user study with domain experts refining LLM-generated summaries corroborates these findings: participants report higher final-output satisfaction and substantially lower fatigue with in-place feedback, and a mixed strategy combining in-place and multi-turn feedback scores highest on every measured dimension. These results suggest that editing errors directly is a more effective paradigm for expert-LLM collaboration.
Authors: Feiyang Wu, Ye Zhao, Anqi Wu
Abstract: We propose a distributional framework for offline Inverse Reinforcement Learning (IRL) that jointly models uncertainty over reward functions and full distributions of returns. Unlike conventional IRL approaches that recover a deterministic reward estimate or match only expected returns, our method captures richer structure in expert behavior, particularly in learning the reward distribution, by minimizing first-order stochastic dominance (FSD) violations and thus integrating distortion risk measures (DRMs) into policy learning, enabling the recovery of both reward distributions and distribution-aware policies. This formulation is well-suited for behavior analysis and risk-aware imitation learning. Theoretical analysis shows that the algorithm converges with $\mathcal{O}(\varepsilon^{-2})$ iteration complexity. Empirical results on synthetic benchmarks, real-world neurobehavioral data, and MuJoCo control tasks demonstrate that our method recovers expressive reward representations and achieves state-of-the-art performance.
Authors: Zhiwei Han, Stefan Matthes, Hao Shen
Abstract: In this work, we establish the sufficient conditions under which nonlinear Canonical Correlation Analysis (CCA) recovers ground-truth latent factors up to an affine transformation. By transporting the analysis from the observation space to the source space, we extend classical statistical results on orthogonal polynomial expansions of bivariate distributions to representation learning, proving affine identifiability under specific distributional priors. We formally demonstrate that whitening is strictly necessary to ensure the boundedness and well-conditioning of the learned mappings. Furthermore, we bridge the gap between theory and practice by proving that ridge-regularized empirical CCA converges to its population counterpart in the finite-sample regime. Finally, our findings provide a rigorous theoretical foundation explaining the empirical success of recent correlation-based non-contrastive learning methods. Experiments on synthetic and rendered image datasets, alongside systematic ablations, validate the predicted recovery behavior and illustrate the failure modes that arise when the assumptions are violated.
Authors: Mohammad Alkhalefi, Georgios Leontidis, Mingjun Zhong
Abstract: Instance discrimination learns visual representations by treating different augmented views of the same image as positive pairs. While this encourages invariance to handcrafted transformations, same-image positives can preserve nuisance correlations such as background, texture, illumination, and object-specific details. Semantic positive pairs, i.e., different same-class instances, may reduce these correlations by presenting objects across diverse contexts. However, previous studies often combine semantic pairs with augmented positives or false neighbors (i.e., incorrectly mapped semantic pairs), making it difficult to isolate the effect of semantic pairing. We present a controlled empirical study of semantic positive pairs for self-supervised representation learning. From ImageNet-1K, we construct two matched subsets: an augmented-pair baseline and a manually curated semantic-pair dataset with the same class composition and training-pair count. We use these datasets to compare representative contrastive and non-contrastive SSL methods under matched training conditions. Across transfer learning and object detection evaluations, semantic-pair pretraining consistently improves generalisation over augmented-pair pretraining. Additional ablations show that semantic pairs induce invariances beyond the standard transformation pipeline. Among the evaluated methods, contrastive learning benefits most strongly from semantic pairs, with SimCLR showing the largest relative improvement. These results clarify the role of semantic positive pairs in SSL and provide guidance for selecting and designing frameworks that can exploit semantic pair information effectively
Authors: Xinsong Feng, Leshu Tang, Chenan Wang, Haipeng Chen
Abstract: Generative models have emerged as a powerful class of policies for offline reinforcement learning (RL) due to their ability to capture complex, multi-modal behaviors. However, existing methods face a stark trade-off: slow, iterative models like diffusion policies are computationally expensive, while fast, single-step models like consistency policies often suffer from degraded performance. In this paper, we demonstrate that it is possible to bridge this gap. The key to moving beyond the limitations of individual methods, we argue, lies in a unifying perspective that views modern generative models, including diffusion, flow matching, and consistency models, as specific instances of learning a continuous-time generative trajectory governed by an Ordinary Differential Equation (ODE). This principled foundation provides a clearer design space for generative policies in RL and allows us to propose Generative Trajectory Policies (GTPs), a new and more general policy paradigm that learns the entire solution map of the underlying ODE. To make this paradigm practical for offline RL, we further introduce two key theoretically principled adaptations. Empirical results demonstrate that GTP achieves state-of-the-art performance on D4RL benchmarks - it significantly outperforms prior generative policies, achieving perfect scores on several notoriously hard AntMaze tasks.
Authors: Coen Adler, Yuxin Chang, Felix Draxler, Samar Abdi, Padhraic Smyth
Abstract: The recent development of foundation models for time series data has generated considerable interest in using such models across a variety of applications. Although foundation models achieve state-of-the-art predictive performance, their calibration properties remain relatively underexplored, despite the fact that calibration can be critical for many practical applications. In this paper, we investigate the calibration-related properties of five recent time series foundation models and two competitive baselines. We perform a series of systematic evaluations assessing model calibration (i.e., over- or under-confidence), effects of varying prediction heads, and calibration under long-term autoregressive forecasting. We find that time series foundation models are consistently better calibrated than baseline models and tend not to be either systematically over- or under-confident, in contrast to the overconfidence often seen in other deep learning models.
Authors: Hadi Reisizadeh, Jiajun Ruan, Yiwei Chen, Soumyadeep Pal, Sijia Liu, Mingyi Hong
Abstract: Unlearning in large language models (LLMs) is critical for regulatory compliance and for building ethical generative AI systems that avoid producing private, toxic, illegal, or copyrighted content. Despite rapid progress, in this work, we show that \textit{almost all} existing unlearning methods fail to achieve true forgetting in practice. Specifically, while evaluations of these `unlearned' models under deterministic (greedy) decoding often suggest successful knowledge removal using standard benchmarks, we show that sensitive information reliably resurfaces when models are sampled with standard probabilistic decoding. To rigorously capture this vulnerability, we introduce \texttt{leak@$k$}, a new meta-evaluation metric that quantifies the likelihood of forgotten knowledge reappearing when generating $k$ samples from the model under realistic decoding strategies. Using three widely adopted benchmarks, TOFU, MUSE, and WMDP, we conduct the first large-scale, systematic study of unlearning reliability using \texttt{leak@$k$} metric. Our findings demonstrate that knowledge leakage persists across methods and tasks, underscoring that current state-of-the-art (SOTA) unlearning techniques provide only limited forgetting. We propose an algorithm, termed Robust Unlearning under LEak@$k$ metric (\texttt{RULE}) to address this concern. We demonstrate that \texttt{RULE} provides an unlearned model for TOFU benchmark with no information leakage for a large number of generation samples. On the MUSE benchmark, \texttt{RULE} outperforms SOTA unlearning methods under the \texttt{leak@$k$} metric across most sampling budgets $k$. Codes are available at https://github.com/OptimAI-Lab/Leak-k.
Authors: Vasily Ilin, Peter Sushko, Ranjay Krishna
Abstract: Estimating probability density and its score from samples remains a core problem in generative modeling, Bayesian inference, and kinetic theory. Existing methods are bifurcated: classical kernel density estimators (KDE) generalize across distributions but suffer from the curse of dimensionality, while modern neural score models achieve high precision but require retraining for every target distribution. We introduce DiScoFormer (Density and Score Transformer), a ``train-once, infer-anywhere" equivariant Transformer that maps i.i.d. samples to both density values and score vectors, generalizing across distributions and sample sizes. Analytically, we prove that self-attention can recover normalized KDE, establishing it as a functional generalization of kernel methods; empirically, individual attention heads learn multi-scale, kernel-like behaviors. The model converges faster and achieves higher precision than KDE for density estimation, and provides a high-fidelity plug-in score oracle for score-debiased KDE, Fisher information computation, and Fokker-Planck-type PDEs.
Authors: Yonatan Dukler, Guihong Li, Deval Shah, Jiang Liu, Vikram Appia, Emad Barsoum
Abstract: Blocking communication presents a major hurdle in running MoEs efficiently in distributed settings. To address this, we present FarSkip-Collective which modifies the architecture of modern models to enable overlapping of their computation with communication. Our approach modifies the architecture to skip connections in the model and it is unclear a priori whether the modified model architecture can remain as capable, especially for large state-of-the-art models and while modifying all of the model layers. We answer this question in the affirmative and fully convert a series of state-of-the-art models varying from 16B to 109B parameters to enable overlapping of their communication while achieving accuracy that is comparable with their original open-source releases. For example, we convert Llama 4 Scout (109B) via self-distillation and achieve average accuracy within 1% of its instruction tuned release averaged over a wide range of downstream evaluations. In addition to demonstrating retained accuracy of the large modified models, we realize the benefits of FarSkip-Collective through optimized implementations that explicitly overlap communication with computation, accelerating both training and inference in existing frameworks. For inference, we demonstrate 32.6% speedup in Time To First Token when serving a converted DeepSeek-V3 architecture with expert parallelism in SGLang and achieve 97.3% communication-computation overlap during the prefill stage. During training, our approach enables 88.9% communication overlap of the all-to-all communication collectives when pre-training DeepSeek-V3 MoE layers with expert parallelism.
Authors: Jin Huang
Abstract: Reinforcement learning (RL) in 3D environments with high-dimensional sensory input poses two major challenges: (1) the high memory consumption induced by memory buffers required to stabilise learning, and (2) the complexity of learning in partially observable Markov Decision Processes (POMDPs). This project addresses these challenges by proposing two novel input representations: SS-only and RGB+SS, both employing semantic segmentation on RGB colour images. Experiments were conducted in deathmatches of ViZDoom, utilizing perfect segmentation results for controlled evaluation. Our results showed that SS-only was able to reduce the memory consumption of memory buffers by at least 66.6%, and up to 98.6% when a vectorisable lossless compression technique with minimal overhead such as run-length encoding is applied. Meanwhile, RGB+SS significantly enhances RL agents' performance with the additional semantic information provided. Furthermore, we explored density-based heatmapping as a tool to visualise RL agents' movement patterns and evaluate their suitability for data collection. A brief comparison with a previous approach highlights how our method overcame common pitfalls in applying semantic segmentation in 3D environments like ViZDoom.
Authors: Andrey Okhotin, Maksim Nakhodnov, Nikita Kazeev, Mikhail Lazarev, Andrey E Ustyuzhanin, Dmitry Vetrov
Abstract: In recent years, diffusion-based models have demonstrated exceptional performance in searching for simultaneously stable, unique, and novel (S.U.N.) crystalline materials. However, most of these models don't have the ability to change the number of atoms in the crystal during the generation process, which limits the variability of model sampling trajectories. In this paper, we demonstrate the severity of this restriction and introduce a simple yet powerful technique, mirage infusion, which enables diffusion models to change the state of the atoms that make up the crystal from existent to non-existent (mirage) and vice versa. We show that this technique improves model quality by up to x2.5 compared to the same model without this modification. The resulting model, Mirage Atom Diffusion (MiAD), is an equivariant joint diffusion model for de novo crystal generation that is capable of altering the number of atoms during the generation process. MiAD achieves an 8.2% S.U.N. rate on the MP-20 dataset, which substantially exceeds existing state-of-the-art approaches. Code: https://github.com/andrey-okhotin/miad.git
Authors: Ankush Kadu, Aswanth Krishnan
Abstract: We present ReflexGrad, a dual-process architecture for within-episode failure recovery in LLM agents without demonstrations. When agents commit to a wrong approach early and exhaust the step budget, the post-failure trajectory contains the information to escape -- but no published architecture acts on it within a single episode. ReflexGrad routes between a fast process (TextGrad-style continuous refinement every $k{=}3$ steps) and a slow process (Reflexion-style causal diagnosis when $m{=}5$ consecutive low-progress scores fire a routing gate). A deterministic priority merge keeps the natural-language policy coherent, and each slow activation emits three observable artifacts: a reproducible trigger, a causal diagnostic, and a verified fix. On ALFWorld 134 tasks, $n{=}10$ seeds, no demonstrations, ReflexGrad lifts Qwen-3-8B from $35.1\%$ to $75.4\%$ ($+40.3$pp), beating compute-matched 1-shot LATS by $+2.7$pp ($p{\approx}0.01$), ToT by $+5.7$pp ($p{<}10^{-4}$), and Self-Refine by $+6.7$pp ($p{<}10^{-5}$); on GPT-5 the lift is $46.3{\to}88.1\%$ ($+41.8$pp). The $1.5$pp cross-model difference is within seed noise ($p{\approx}0.13$), suggesting that the routing mechanism, rather than model scale, is the primary source of the gain. Code, prompts, per-seed logs, and sensitivity sweeps are released.
Authors: Yi Fang, Haoran Xu, Jiaxin Han, Sirui Ding, Yizhi Wang, Yue Wang, Xuan Wang
Abstract: Foundation models have revolutionized various fields such as natural language processing (NLP) and computer vision (CV). While efforts have been made to transfer the success of the foundation models in general AI domains to biology, existing works focus on directly adopting the existing foundation model architectures from general machine learning domains without a systematic design considering the unique physicochemical and structural properties of each biological data modality. This leads to suboptimal performance, as these repurposed architectures struggle to capture the long-range dependencies, sparse information, and complex underlying ``grammars'' inherent to biological data. To address this gap, we introduce BioArc, a novel framework designed to move beyond intuition-driven architecture design towards principled, automated architecture discovery for biological foundation models. Leveraging Neural Architecture Search (NAS), BioArc systematically explores a vast architecture design space, evaluating architectures across multiple biological modalities while rigorously analyzing the interplay between architecture, tokenization, and training strategies. This large-scale analysis identifies novel, high-performance architectures, allowing us to distill a set of empirical design principles to guide future model development. Furthermore, to make the best of this set of discovered principled architectures, we propose and compare several architecture prediction methods that effectively and efficiently predict optimal architectures for new biological tasks. Overall, our work provides a foundational resource and a principled methodology to guide the creation of the next generation of task-specific and foundation models for biology.
Authors: Shuvom Sadhuka, Drew Prinster, Clara Fannjiang, Gabriele Scalia, Bonnie Berger, Aviv Regev, Hanchen Wang
Abstract: Agentic AI systems execute a sequence of actions, such as reasoning steps or tool calls, in response to a user prompt. To evaluate the success of their trajectories, researchers have developed verifiers, such as LLM judges and process-reward models, to score the quality of each action in an agent's trajectory. Although these heuristic scores can be informative, there are no guarantees of correctness when used to decide whether an agent will yield a successful output. Here, we introduce e-valuator, a method to convert any black-box verifier score into a decision rule with provable control of false alarm rates. We frame the problem of distinguishing successful trajectories (that is, a sequence of actions that will lead to a correct response to the user's prompt) and unsuccessful trajectories as a sequential hypothesis testing problem. E-valuator builds on tools from e-processes to develop a sequential hypothesis test that remains statistically valid at every step of an agent's trajectory, enabling online monitoring of agents over arbitrarily long sequences of actions. Empirically, we demonstrate that e-valuator provides greater statistical power and better false alarm rate control than other strategies across six datasets and three agents. We additionally show that e-valuator can be used for to quickly terminate problematic trajectories and save tokens. Together, e-valuator provides a lightweight, model-agnostic framework that converts verifier heuristics into decisions rules with statistical guarantees, enabling the deployment of more reliable agentic systems.
Authors: Tommaso Amico, Pernille Matthews, Lena Krieger, Arthur Zimek, Ira Assent
Abstract: Outlier detection identifies data points that significantly deviate from the majority of the data distribution. Explaining outliers is crucial for understanding the underlying factors that contribute to their detection, validating their significance, and identifying potential biases or errors. Effective explanations provide actionable insights, facilitating preventive measures to avoid similar outliers in the future. Counterfactual explanations clarify why specific data points are classified as outliers by identifying minimal changes required to alter their prediction. Although valuable, most existing counterfactual explanation methods overlook the unique challenges posed by outlier detection, and fail to target classical, widely adopted outlier detection algorithms. Local Outlier Factor (LOF) is one the most popular unsupervised outlier detection methods, quantifying outlierness through relative local density. Despite LOF's widespread use across diverse applications, it lacks interpretability. To address this limitation, we introduce Density-based Counterfactuals for Outliers (DCFO), a novel method specifically designed to generate counterfactual explanations for LOF. DCFO partitions the data space into regions where LOF behaves smoothly, enabling efficient gradient-based optimisation. Extensive experimental validation on 50 OpenML datasets demonstrates that DCFO consistently outperforms benchmarked competitors, offering superior proximity and validity of generated counterfactuals.
Authors: Lilian Welschinger, Yilin Liu, Zican Wang, Niloy Mitra
Abstract: Solving partial differential equations (PDEs) on shapes underpins many shape analysis and engineering tasks; yet, prevailing PDE solvers operate on polygonal/triangle meshes while modern 3D assets increasingly live as neural representations. This mismatch leaves no suitable method to solve surface PDEs directly within the neural domain, forcing explicit mesh extraction or per-instance residual training, preventing end-to-end workflows. We present a novel, meshfree formulation that learns a local update operator conditioned on neural (local) shape attributes, enabling surface PDEs to be solved directly where the (neural) data lives. The operator integrates naturally with prevalent neural surface representations, is trained once on a single representative shape, and generalizes across shape and topology variations, enabling accurate, fast inference without explicit meshing or per-instance optimization while preserving differentiability. Across analytic benchmarks (heat diffusion and Poisson equations on the sphere) and on diverse shapes and neural surface representations, our method achieves accuracy comparable to classical solvers while enabling a unified, end-to-end pipeline across neural and traditional surface representations. Our source code and project page: https://welschinger.github.io/Learning-to-Solve-PDEs-on-Neural-Shape-Representations/.
URLs: https://welschinger.github.io/Learning-to-Solve-PDEs-on-Neural-Shape-Representations/.
Authors: Xiaoze Liu, Weichen Yu, Matt Fredrikson, Xiaoqian Wang, Jing Gao
Abstract: Tokenizer transplant in cross-vocabulary model composition reconstructs donor-only embedding rows as weighted combinations over shared lexical anchors and reuses those coefficients on the base. We identify a structural geometric property of this reconstruction: the same coefficient vector reaches different sets in the donor and base anchor spans, an \emph{asymmetric realizability} gap. Across 65 donor-base pairs under OMP, with cross-operator validation on CLP, WECHSEL, and FOCUS, we construct \textit{breaker tokens}: single coefficient vectors that remain statistically inert in the donor anchor span while producing a high-salience reconstruction in the base. The same Gemma-2-2B donor checkpoint admits this construction against 13 different downstream bases drawn from five model families. The planted direction passes weight-merging with a clean reference unchanged. In a deployer case study, standard LoRA fine-tuning suppresses the breaker primarily on prompts whose distribution matches the training corpus and is not a sufficient mitigation against this attack family in our setting. The tested spectral filters miss the asymmetry. We discuss potential misuse in the open-weight composition supply chain.
Authors: Zihua Yang, Xin Liao, Yiqun Zhang, Yiu-ming Cheung
Abstract: Qualitative data are widespread in domains such as healthcare, marketing, and bioinformatics, where clustering offers a fundamental tool for pattern discovery. A core difficulty of qualitative-data clustering lies in measuring similarity among attribute values that carry no inherent ordering or distance. To recover such relationships, existing studies typically rely on within-dataset co-occurrence statistics. This statistical route, however, becomes unreliable once the sample size is small, and the semantic context of each value is therefore left underexploited. Motivated by this limitation, this paper proposes BREVE (Balanced Representation via External Value Enrichment), a clustering framework that enriches each qualitative value with extra semantic dimensions drawn from an external knowledge base. That is, every unique value is expanded by a dense embedding that encodes its semantic content. To prevent the original value identity from being diluted by the added dimensions, a lightweight one-hot component is further appended. An adaptive weight, guided by cluster compactness, then determines how strongly the enrichment dimensions enter the final representation. With this design, experiments on eight benchmark datasets yield an average ARI rank of 1.3 against seven representative competitors.
Authors: Yuexuan Xia, Yinghao Zhang, Yalin Liu, Hong-Ning Dai, Yong Xia
Abstract: Data-free knowledge distillation-based one-shot federated learning (OSFL) trains a model in a single communication round without sharing raw data, making OSFL attractive for privacy-sensitive medical applications. However, existing methods aggregate predictions from all clients to form a global teacher. Under non-IID data, conflicting predictions dilute each other during averaging, yielding less informative soft labels that weaken distillation. We propose FedBiCross, a personalized OSFL framework with three stages: (1) clustering clients by model output similarity to form coherent sub-ensembles, (2) bi-level cross-cluster optimization that learns adaptive weights to selectively leverage beneficial cross-cluster knowledge while suppressing negative transfer, and (3) personalized distillation for client-specific adaptation. Experiments on four medical image datasets demonstrate that FedBiCross consistently outperforms state-of-the-art baselines across different non-IID degrees.
Authors: Krupakar Hans, V A Kandappan
Abstract: Neural networks for time series forecasting have relied on error metrics and architecture-specific interpretability approaches for model selection that don't apply across models of different families. To interpret forecasting models agnostic to the types of layers across state-of-the-art model families, we introduce Horizon Activation Mapping (HAM), a visual interpretability technique inspired by grad-CAM that uses gradient norm averages to study the horizon's subseries where grad-CAM studies attention maps over image data. We introduce causal and anti-causal modes to calculate gradient update norm averages across subseries at every timestep and lines of proportionality signifying uniform distributions of the norm averages. Optimization landscape studies with respect to changes in batch sizes, early stopping, train-val-test splits, architectural choices, univariate forecasting and dropouts are studied with respect to performances and subseries in HAM. Interestingly, batch size based differences in activities seem to indicate potential for existence of an exponential approximation across them per epoch relative to each other. Multivariate forecasting models including MLP-based CycleNet, N-Linear, N-HITS, self attention-based FEDformer, Pyraformer, SSM-based SpaceTime and diffusion-based Multi-Resolution DDPM over different horizon sizes trained over the ETTm2 dataset are used for HAM plots in this study. NHITS' neural approximation theorem and SpaceTime's exponential autoregressive activities have been attributed to trends in HAM plots over their training, validation and test sets. In general, HAM can be used for granular model selection, validation set choices and comparisons across different neural network model families.
Authors: Arkaprava Gupta, Nicholas Carter, William Zellers, Prateek Ganguli, Benedikt Dietrich, Vibhor Krishna, Parasara Sridhar Duggirala, Samarjit Chakraborty
Abstract: Deep Brain Stimulation (DBS) is an effective treatment for Parkinson's disease, but conventional fixed-parameter stimulation can reduce battery life and cause side effects while failing to adapt to changing neural dynamics. Recent reinforcement learning approaches improve adaptability, yet most rely on deep neural networks that require offline training and are computationally too expensive for implantable hardware. This paper presents a resource-conscious adaptive DBS framework based on a Time- and Threshold-Triggered Pruned Multi-Armed Bandit (T3P MAB) algorithm. The proposed method jointly tunes stimulation frequency and amplitude, avoids prior training, and remains transparent enough to support clinician-guided adjustment. Using a computational basal ganglia-thalamic model, we show that T3P converges faster than competing MAB methods and outperforms deep-RL baselines in suppressing pathological beta-band activity while reducing stimulation power. We implemented it on different microcontrollers and report detailed energy measurements, showing convergence in under two minutes and suitability for resource-constrained implantable systems. These results support lightweight bandit-based control as a practical path toward personalized, energy-efficient DBS.
Authors: Injin Kong, Hyoungjoon Lee, Yohan Jo
Abstract: Post-training pretrained autoregressive models (ARMs) into masked diffusion models (MDMs) has emerged as a cost-effective way to overcome the limitations of sequential generation. Yet it remains unclear whether post-trained MDMs acquire genuinely new computational mechanisms or merely re-express autoregressive computation in a non-autoregressive form. Through a comparative circuit analysis of ARMs and their MDM counterparts post-trained from the same backbones, we uncover two complementary axes of reorganization. Structurally, the shift is task-dependent: MDMs preserve autoregressive circuitry on locally causal tasks but abandon inherited pathways and front-load computation into early layers on global tasks. Semantically, the shift is consistent across regimes: sharp, localized specialization in ARMs gives way to distributed integration in MDMs. Together, these findings show that diffusion post-training is not a surface-level change in the generation procedure but a reorganization of internal computation whose depth depends on the task.
Authors: Baojun Che, Yifan Chen, Daniel Zhengyu Huang, Xinying Mao, Weijie Wang
Abstract: Black-box variational inference (BBVI) with Gaussian mixture families offers a flexible approach for approximating complex posterior distributions without requiring gradients of the target density. However, standard numerical optimization methods often suffer from instability and inefficiency. We develop a stable and efficient framework that combines three key components: (1) affine-invariant preconditioning via natural gradient formulations, (2) an exponential integrator that unconditionally preserves the positive definiteness of covariance matrices, and (3) adaptive time stepping to ensure stability and to accommodate distinct warm-up and convergence phases. The proposed approach has natural connections to manifold optimization and mirror descent. For Gaussian posteriors, we prove exponential convergence in the noise-free setting and almost-sure convergence under Monte Carlo estimation, rigorously justifying the necessity of adaptive time stepping. Numerical experiments on multimodal distributions, Neal's multiscale funnel, and a PDE-based Bayesian inverse problem for Darcy flow demonstrate the effectiveness of the proposed method.
Authors: Willem Diepeveen, Oscar Leong
Abstract: Modern generative modeling methods have demonstrated strong performance in learning complex data distributions from clean samples. In many scientific and imaging applications, however, clean samples are unavailable, and only noisy or linearly corrupted measurements can be observed. Moreover, latent structures, such as manifold geometries, present in the data are important to extract for further downstream scientific analysis. In this work, we introduce Riemannian AmbientFlow, a framework for simultaneously learning a probabilistic generative model and the underlying, nonlinear data manifold directly from corrupted observations. Building on the variational inference framework of AmbientFlow, our approach incorporates data-driven Riemannian geometry induced by normalizing flows, enabling the extraction of manifold structure through pullback metrics and Riemannian Autoencoders. We establish theoretical guarantees showing that, under appropriate geometric regularization and measurement conditions, the learned model recovers the underlying data distribution up to a controllable error and yields a smooth, bi-Lipschitz manifold parametrization. We further show that the resulting smooth decoder can serve as a principled generative prior for inverse problems with recovery guarantees. We empirically validate our approach on low-dimensional synthetic manifolds and on MNIST.
Authors: Jiayu Xu, Junbiao Pang
Abstract: Learning from Noisy Labels (LNL) remains a fundamental challenge in deep learning because real-world datasets often contain corrupted annotations. Most existing methods rely on label correction or sample selection mechanisms. In contrast, we study LNL from an optimization perspective by establishing a theoretical connection between label noise and the flatness-seeking behavior of Sharpness-Aware Minimization (SAM). Based on this analysis, we propose Noise-Compensated Sharpness-Aware Minimization (NCSAM), which uses a noise-compensated perturbation to counteract the optimization bias induced by noisy labels. By correcting distorted SAM perturbations, NCSAM mitigates the memorization of noisy labels during training while preserving the simplicity of optimization-based learning. Experiments on synthetic and real-world noisy-label benchmarks show that NCSAM consistently improves over SAM-based optimization baselines and remains competitive with representative noisy-label learning methods.
Authors: Yueyang Wang, Jiawei Fu, Baolong Bi, Xili Wang, Xiaoqing Liu
Abstract: SWE-bench has emerged as the premier benchmark for evaluating Large Language Models on complex software engineering tasks. While these capabilities are fundamentally acquired during the mid-training phase and subsequently elicited during Supervised Fine-Tuning (SFT), there remains a critical deficit in metrics capable of guiding mid-training effectively. Standard metrics such as Perplexity (PPL) are compromised by the "Long-Context Tax" and exhibit weak correlation with downstream SWE performance. In this paper, we bridge this gap by first introducing a rigorous data filtering strategy. Crucially, we propose the Entropy Compression Hypothesis, redefining intelligence not by scalar Top-1 compression, but by the capacity to structure uncertainty into Entropy-Compressed States of low orders ("reasonable hesitation"). Grounded in this fine-grained entropy analysis, we formulate a novel metric, HE-SNR (High-Entropy Signal-to-Noise Ratio). We validate our approach on models with up to 560B parameters across different context windows (32K/128K). This work provides both the theoretical foundation and practical tools for optimizing the latent potential of LLMs in complex engineering domains.
Authors: Antonio Almud\'evar, Alfonso Ortega
Abstract: Machine unlearning seeks to remove the influence of specific training data from a model, a need driven by privacy regulations and robustness concerns. Existing approaches typically modify model parameters, but such updates can be unstable, computationally costly, and limited by local approximations. We introduce Representation Unlearning, a framework that performs unlearning directly in the model's representation space. Instead of modifying model parameters, we learn a transformation over representations that imposes an information bottleneck: maximizing mutual information with retained data while suppressing information about data to be forgotten. We derive variational surrogates that make this objective tractable and show how they can be instantiated in two practical regimes: when both retain and forget data are available, and in a zero-shot setting where only forget data can be accessed. Experiments across several benchmarks demonstrate that Representation Unlearning achieves more reliable forgetting, better utility retention, and greater computational efficiency than parameter-centric baselines.
Authors: Antonio Almud\'evar, Alfonso Ortega
Abstract: We present a unified framework for quantifying the similarity between representations through the lens of \textit{usable} information, offering a rigorous theoretical and empirical synthesis across three key dimensions. First, addressing functional similarity, we establish a formal link between stitching performance and conditional mutual information. We further reveal that stitching is inherently asymmetric, demonstrating that robust functional comparison necessitates a bidirectional analysis rather than a unidirectional mapping. Second, concerning representational similarity, we find that reconstruction-based metrics and standard tools (e.g., CKA, RSA) act as estimators of usable information under specific constraints. Crucially, we show that similarity is relative to the capacity of the predictive family: representations that appear distinct to a rigid observer may be identical to a more expressive one. Third, we demonstrate that representational similarity is sufficient but not necessary for functional similarity. We unify these concepts through a task-granularity hierarchy: similarity on a complex task guarantees similarity on any coarser derivative, establishing representational similarity as the limit of maximum granularity: input reconstruction.
Authors: Longtao Xu, Jian Li
Abstract: Real-world federated systems seldom operate on static data: input distributions drift while privacy rules forbid raw-data sharing. We study this setting as Federated Domain-Incremental Learning (FDIL), where (i) clients are heterogeneous, (ii) tasks arrive sequentially with shifting domains, yet (iii) the label space remains fixed. Two theoretical pillars remain missing for FDIL under realistic deployment: a guarantee of backward knowledge transfer (BKT) and a convergence rate that holds across the sequence of all tasks with partial participation. We introduce SPECIAL (Server-Proximal Efficient Continual Aggregation for Learning), a simple, memory-free FDIL algorithm that adds a single server-side ``anchor'' to vanilla FedAvg: in each round, the server nudges the uniformly sampled participated clients update toward the previous global model with a lightweight proximal term. This anchor curbs cumulative drift without replay buffers, synthetic data, or task-specific heads, keeping communication and model size unchanged. Our theory shows that SPECIAL (i) preserves earlier tasks: a BKT bound caps any increase in prior-task loss by a drift-controlled term that shrinks with more rounds, local epochs, and participating clients; and (ii) learns efficiently across all tasks: the first communication-efficient non-convex convergence rate for FDIL with partial participation, O((E/NT)^(1/2)), with E local epochs, T communication rounds, and N participated clients per round, matching single-task FedAvg while explicitly separating optimization variance from inter-task drift. Experimental results further demonstrate the effectiveness of SPECIAL.
Authors: Sai Sanjeet, Ian Colbert, Pablo Monteagudo-Lago, Giuseppe Franco, Yaman Umuroglu, Nicholas J. Fraser
Abstract: Recent post-training quantization (PTQ) methods have adopted block rotations to diffuse outliers prior to rounding. While this reduces the overhead of online full-vector rotations, the effect of block structure on outlier suppression remains poorly understood. To fill this gap, we present the first systematic, non-asymptotic analysis of outlier suppression for block Hadamard rotations. Our analysis reveals that outlier suppression is fundamentally limited by the geometry of the input vector. In particular, in the deterministic worst case, post-rotation outliers are minimized when the pre-rotation $\ell_1$ norm mass is evenly distributed across blocks. Guided by these insights, we introduce PeRQ (Permute, Rotate, then Quantize), a PTQ framework that redistributes activation mass via permutations prior to rotation. We propose a greedy mass diffusion algorithm to calibrate permutations by equalizing the expected blockwise $\ell_1$ norms. To avoid adding inference overhead, we identify permutation-equivariant regions in transformer architectures to merge these permutations into model weights before deployment. Experiments show that PeRQ consistently improves accuracy across all block sizes, recovering up to 90% of the full-vector rotation perplexity when quantizing Llama3 1B to INT4 with block size 16, compared to 46% without permutations.
Authors: Jiayi Dai, Randy Goebel
Abstract: Because of the pervasive use of deep neural networks (DNNs), especially in high-stakes domains, the interpretability of DNNs has received increased attention. The general idea of rationale extraction (RE) is to provide an interpretable-by-design framework for DNNs via a select-predict architecture where two neural networks learn jointly to perform feature selection and prediction, respectively. Given only the remote supervision from the final task prediction, the process of learning to select subsets of features (or rationales) requires searching in the space of all possible feature combinations, which is computationally challenging and even harder when the base neural networks are not sufficiently capable. To improve the predictive performance of RE models that are based on less capable or smaller neural networks (i.e., the students), we propose REKD (Rationale Extraction with Knowledge Distillation) where a student RE model learns from the rationales and predictions of a teacher (i.e., a rationalist) in addition to the student's own RE optimization. This structural adjustment to RE aligns well with how humans could learn effectively from interpretable and verifiable knowledge. Because of the neural-model agnostic nature of the method, any black-box neural network could be integrated as a backbone model. To demonstrate the viability of REKD, we conduct experiments with multiple variants of BERT and vision transformer (ViT) models. Our experiments across language and vision classification datasets (i.e., IMDB movie reviews, CIFAR 10 and CIFAR 100) show that REKD significantly improves the predictive performance of the student RE models.
Authors: Damion Harvey, Geraud Nangue Tasse, Benjamin Rosman, Branden Ingram, Steven James
Abstract: We consider the problem of unsupervised skill segmentation and hierarchical structure discovery in reinforcement learning. While recent approaches have sought to segment trajectories into reusable skills or options, most rely on action labels, rewards, or handcrafted annotations, limiting their applicability. We propose a method that segments unlabelled trajectories into skills and induces a hierarchical structure over them using a grammar-based approach. The resulting hierarchy captures both low-level behaviours and their composition into higher-level skills. We evaluate our approach in high-dimensional, pixel-based environments, including Craftax and the full, unmodified version of Minecraft. Using metrics for skill segmentation, reuse, and hierarchy quality, we find that our method consistently produces more structured and semantically meaningful hierarchies than existing baselines. Furthermore, as a proof of concept, we demonstrate that these discovered hierarchies accelerate and stabilise learning on downstream reinforcement learning tasks.
Authors: Dylan Zhang, Yufeng Xu, Haojin Wang, Qingzhi Chen, Hao Peng
Abstract: Post-training of reasoning LLMs is a holistic process that typically consists of an offline SFT stage followed by an online reinforcement learning (RL) stage. However, SFT is often optimized in isolation to maximize SFT performance alone. We show that, after identical RL training, models initialized from stronger SFT checkpoints can significantly underperform those initialized from weaker ones. We attribute this to a mismatch typical in current SFT-RL pipelines: the distribution that generates the offline SFT data can differ substantially from the policy optimized during online RL, which learns from its own rollouts. We propose PEAR (Policy Evaluation-inspired Algorithm for Offline Learning Loss Re-weighting), an SFT-stage method that corrects this mismatch and better prepares the model for RL. PEAR uses importance sampling to reweight the SFT loss, with three variants operating at the token, block, and sequence levels. It can be used to augment standard SFT objectives and incurs little additional training overhead once probabilities for the offline data are collected. We conduct controlled experiments on verifiable reasoning games and mathematical reasoning tasks on Qwen 2.5 and 3 and DeepSeek-distilled models. PEAR consistently improves post-RL performance over canonical SFT, with pass at 8 gains up to a 14.6 percent on AIME2025. Our results suggest that PEAR is an effective step toward more holistic LLM post-training by designing and evaluating SFT with downstream RL in mind rather than in isolation.
Authors: Yilun Kuang, Yash Dagade, Tim G. J. Rudner, Randall Balestriero, Yann LeCun
Abstract: Joint-Embedding Predictive Architectures (JEPA) learn view-invariant representations and admit projection-based distribution matching for collapse prevention. Existing approaches regularize representations towards isotropic Gaussian distributions, but inherently favor dense representations and fail to capture the key property of sparsity observed in efficient representations. We introduce Rectified Distribution Matching Regularization (RDMReg), a sliced two-sample distribution-matching loss that aligns representations to a Rectified Generalized Gaussian (RGG) distribution. RGG enables explicit control over expected $\ell_0$ norm through rectification, while its continuous truncated component admits a maximum-entropy characterization under expected $\ell_p$ norm and support constraints. Equipping JEPAs with RDMReg yields Rectified LpJEPA, which strictly generalizes prior Gaussian-based JEPAs. Empirically, Rectified LpJEPA learns sparse, non-negative representations with favorable sparsity--performance trade-offs and competitive downstream performance on image classification benchmarks, showing that RDMReg can enforce sparsity while preserving task-relevant information.
Authors: Liyan Xu, Mo Yu, Fandong Meng, Jie Zhou
Abstract: Chain-of-thought (CoT) reasoning has become a central mechanism for eliciting multi-step reasoning in Large Language Models (LLMs). Yet recent evidence presents a tension: hidden states appear to already encode future reasoning before CoT fully unfolds, while explicit steps still remain crucial for tasks requiring compositional computation. To deepen the understanding between LLM's internal states and its verbalized reasoning trajectories, we investigate the latent planning strength of LLMs, through our probing method, Tele-Lens, applying to hidden states across diverse task domains. Our empirical results indicate that LLMs exhibit a myopic horizon, primarily conducting incremental transitions without precise global planning. Leveraging this characteristic, we propose a hypothesis on enhancing uncertainty estimation of CoT, which we validate that a sparse set of pivot positions can effectively represent the uncertainty of the entire path. We further underscore the significance of exploiting CoT dynamics, and demonstrate that automatic recognition of CoT bypass can be achieved without performance degradation. Our code, data and models are released at https://github.com/lxucs/tele-lens.
Authors: Kun Huang, Shi Pu, Karl Henrik Johansson
Abstract: This paper proposes FedNMap, a normal map-based method for composite federated learning, where the objective consists of a smooth loss and a possibly nonsmooth regularizer. FedNMap leverages a normal map-based update scheme to handle the nonsmooth term and incorporates a local correction strategy to mitigate the impact of data heterogeneity across clients. Under standard assumptions, including smooth local losses, weak convexity of the regularizer, and bounded stochastic gradient variance, FedNMap achieves linear speedup with respect to both the number of clients and the number of local updates for nonconvex losses, both with and without the Polyak-{\L}ojasiewicz condition. To the best of our knowledge, this is the first algorithm establishing linear speedup for nonconvex composite federated learning. Numerical experiments corroborate our theoretical findings and demonstrate the linear speedup of FedNMap.
Authors: Huaguan Chen, Ning Lin, Luxi Chen, Jiacheng Cen, Rui Zhang, Wenbing Huang, Chongxuan Li, Hao Sun
Abstract: Aerodynamic inverse design can improve vehicle and aircraft efficiency, but practical design rarely seeks performance alone: vehicle refinement must reduce drag while preserving visual features linked to design language, brand recognition and user perception. Traditional CFD-driven optimization is accurate but slow for broad exploration, and current learning-based methods are still largely performance-driven and lack a coherent target linking optimization, generation and visual consistency. Here we formulate visual preservation and aerodynamic improvement as one probability target. Designs consistent with a reference shape or view define a learned visual design distribution, which is reweighted by aerodynamic cost. Optimization then refines an initial geometry toward a low-cost, high-probability design, whereas guided generation samples lower-cost 3D candidates from the same input view. OpenFOAM evaluation shows that visual-feature-preserving optimization reduces vehicle drag by 5.8\% relative to the initial vehicle and reduces the best valid aircraft drag-to-lift objective by 28.8\% relative to the initial aircraft while preserving input visual features. For view-based generation, guidance reduces vehicle drag by 3.0\% and the aircraft drag-to-lift objective by 68.6\% relative to direct generation from the same view, while maintaining visual consistency. Wind-tunnel tests with 3D-printed vehicle prototypes provide an independent wake-level check, and controlled analyses explain the distributional mechanisms behind these results. This work provides a probabilistic foundation and practical route for visual-feature-preserving aerodynamic refinement and early-stage 3D design exploration.
Authors: Floris Jan Koster, Fabio Sigrist
Abstract: Tree-boosting is a widely used machine learning technique for tabular data. However, its out-of-sample accuracy is critically dependent on multiple hyperparameters. In this article, we empirically compare several popular methods for hyperparameter optimization for tree-boosting including random grid search, the tree-structured Parzen estimator (TPE), Gaussian-process-based Bayesian optimization (GP-BO), Hyperband, the sequential model-based algorithm configuration (SMAC) method, and deterministic full grid search using $59$ regression and classification data sets. We find that the SMAC method clearly outperforms all the other considered methods. We further observe that (i) a relatively large number of trials larger than $100$ is required for accurate tuning, (ii) using default values for hyperparameters yields very inaccurate models, (iii) all considered hyperparameters can have a material effect on the accuracy of tree-boosting, i.e., there is no small set of hyperparameters that is more important than others, and (iv) choosing the number of boosting iterations using early stopping yields more accurate results compared to including it in the search space for regression tasks.
Authors: Arran Carter, Sanghyeok Choi, Kirill Tamogashev, V\'ictor Elvira, Esmeralda S. Whitammer
Abstract: Sampling from a distribution $p(x) \propto e^{-\mathcal{E}(x)}$ known up to a normalising constant is an important and challenging problem in statistics. Recent years have seen the rise of a new family of amortised sampling algorithms, commonly referred to as diffusion samplers, that enable fast and efficient sampling from an unnormalised density. Such algorithms have been widely studied for continuous-space sampling tasks; however, their application to problems in discrete space remains largely unexplored. Although some progress has been made in this area, discrete diffusion samplers do not take full advantage of ideas commonly used for continuous-space sampling. In this paper, we propose to bridge this gap by introducing off-policy training techniques for discrete diffusion samplers. We show that these techniques improve the performance of discrete samplers on both established and new synthetic benchmarks. Next, we generalise discrete diffusion samplers to the task of bridging between two arbitrary distributions, introducing data-to-energy Schr\"odinger bridge training for the discrete domain for the first time. Lastly, we showcase the application of the proposed diffusion samplers to data-free posterior sampling in the discrete latent spaces of image generative models.
Authors: Jake McAllister Dorman, Edward Gillman, Dominic C. Rose, Jamie F. Mair, Juan P. Garrahan
Abstract: Being probabilistic models, during inference large language models (LLMs) display rare events: behaviour that is far from typical but highly significant. By definition all rare events are hard to see, but the enormous scale of LLM usage means that events completely unobserved during development are likely to become prominent in deployment. Here we present an end-to-end framework for the systematic analysis of rare events in LLMs. We provide a practical implementation spanning theory, efficient generation strategies, probability estimation and error analysis, which we illustrate with concrete examples. We outline extensions and applications to other models and contexts, highlighting the generality of the concepts and techniques presented here.
Authors: Jisung Hwang, Minhyuk Sung
Abstract: We propose a gradient preconditioning method that makes reward-guided generation with one-step generative models both efficient and reliable. Test-time noise optimization can unlock substantially better reward-guided generations from pretrained generative models, but it is prone to reward hacking that degrades quality and is often too slow for practical use. We precondition reward gradients by projecting them onto a carefully designed white Gaussian noise feasible set, a compact spectral set with blockwise norm constraints that tightly captures the statistics and spatial uncorrelatedness of white Gaussian noise. This preconditioning reshapes each gradient update into a noise-aligned direction, driving faster and more effective reward ascent while preventing reward hacking. The projection is closed-form and matches the $O(N \log N)$ complexity of FFT, adding negligible overhead in practice. In experiments on FLUX with four reward models, our approach reaches a comparable Aesthetic Score using only 30% of the wall-clock time required by the state-of-the-art regularization-based method.
Authors: Moshe Noivirt, Jessica Sorrell, Eliad Tsfadia
Abstract: We study the computational relationship between replicability (Impagliazzo et al. [STOC `22], Ghazi et al. [NeurIPS `21]) and other stability notions. Specifically, we focus on replicable PAC learning and its connections to differential privacy (Dwork et al. [TCC 2006]) and to the statistical query (SQ) model (Kearns [JACM `98]). Statistically, it was known that differentially private learning and replicable learning are equivalent and strictly more powerful than SQ-learning. Yet, computationally, all previously known efficient (i.e., polynomial-time) replicable learning algorithms were confined to SQ-learnable tasks or restricted distributions, in contrast to differentially private learning. Our main contribution is the first computationally efficient replicable algorithm for realizable learning of parities over arbitrary distributions, a task that is known to be hard in the SQ-model, but possible under differential privacy. This result provides the first evidence that efficient replicable learning over general distributions strictly extends efficient SQ-learning, and is closer in power to efficient differentially private learning, despite computational separations between replicability and privacy. Additionally, we leverage our parity learner to prove that, assuming $RP \neq NP$, converting replicability to pure differential privacy requires a strict loss in sample complexity. Our main building block is a new, efficient, and replicable algorithm that, given a set of vectors, outputs a subspace of their linear span that covers most of them.
Authors: Jonathan Williams, Esin Tureci
Abstract: Looped Language Models (LoopLMs) perform multi-step latent reasoning prior to token generation and outperform conventional LLMs on reasoning benchmarks at smaller parameter budgets. However, attempts to further improve LoopLM reasoning with reinforcement learning have failed - standard objectives such as Group Relative Policy Optimization (GRPO) only assign credit to the final latent state, creating a fundamental mismatch with the model's internal computation. To resolve this, we introduce RLTT (Reward Latent Thought Trajectories), a reinforcement learning framework which distributes reward across the full latent reasoning trajectory. RLTT provides dense, trajectory-level credit assignment without relying on external verifiers and can directly replace GRPO with negligible overhead. Across extensive experiments with Ouro-1.4B/2.6B-Thinking under identical training and inference conditions, RLTT yields statistically significant improvements over GRPO on challenging mathematical reasoning benchmarks, improving mean accuracy over MATH-500, AIME24/26, and BeyondAIME by +5.8% on the 1.4B scale, and +10.9% on the 2.6B scale. Despite being trained exclusively on mathematics, RLTT also transfers effectively to non-mathematical reasoning benchmarks, demonstrating the effectiveness of trajectory-level credit assignment for reinforcement learning in LoopLMs. Code is available at https://github.com/jonwill8/RLTT.git.
Authors: Weilong Chen, Bojun Zhao, Jan Eckwert, Julija Zavadlav
Abstract: Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical scalability is limited. Meanwhile, coarse-grained surrogates enable the modeling of larger systems by reducing effective dimensionality, yet often lack a reweighting procedure required to ensure asymptotically correct statistics. In this work, we propose Coarse-Grained Boltzmann Generators (CG-BGs), a framework for reduced-order generative modeling with importance sampling in coarse-grained coordinate space. CG-BGs generate samples using a flow-based model and reweight them using a learned potential of mean force (PMF). We show that the PMF can be learned from rapidly converged trajectories via enhanced sampling force matching. Experiments demonstrate that CG-BGs capture solvent-mediated interactions in highly reduced representations while substantially reducing computational cost relative to atomistic BGs, providing a practical route toward equilibrium sampling of larger molecular systems.
Authors: Tameem Bakr, Anish Ambreth, Nils Lukas
Abstract: In federated learning (FL), $K$ clients jointly train a model without sharing raw data. Because each participant invests data and compute, clients need mechanisms to later prove the provenance of a jointly trained model. Model watermarking embeds a hidden signal in the weights, but naive approaches either do not scale with many clients as per-client watermarks dilute as $K$ grows, or give any individual client the ability to verify and potentially remove the watermark. We introduce $(t,K)$-threshold watermarking: clients collaboratively embed a shared watermark during training, while only coalitions of at least $t$ clients can reconstruct the watermark key and verify a suspect model. We secret-share the watermark key $\tau$ so that coalitions of fewer than $t$ clients cannot reconstruct it, and verification can be performed without revealing $\tau$ in the clear. We instantiate our protocol in the white-box setting and evaluate it on image classification tasks on both IID and non-IID partitions, as well as language models fine-tuning setting. Our watermark remains detectable at scale ($K=128$) with minimal accuracy loss and stays above the detection threshold ($z\ge 4$) under attacks including adaptive fine-tuning using up to 20% of the training data. Code is available at https://github.com/tameemalaa/collaborative-threshold-watermark.
URLs: https://github.com/tameemalaa/collaborative-threshold-watermark.
Authors: Javier Porras-Valenzuela, Zhiyang Wang, Xiaotao Shang, Yusu Wang, Alejandro Ribeiro
Abstract: Transformers have achieved remarkable success across domains, motivating the rise of Graph Transformers (GTs) as attention-based architectures for graph-structured data. A key design choice in GTs is the use of Graph Neural Network (GNN)-based positional encodings to incorporate structural information. In this work, we study GTs through the lens of manifold limit models for graph sequences and establish a theoretical connection between GTs with GNN positional encodings and Manifold Neural Networks (MNNs). Building on transferability results for GNNs under manifold convergence, we show that GTs inherit transferability guarantees from their positional encodings. In particular, GTs trained on small graphs provably generalize to larger graphs under mild assumptions. We complement our theory with extensive experiments on standard graph benchmarks, demonstrating that GTs exhibit scalable behavior on par with GNNs. To further show the efficiency in a real-world scenario, we implement GTs for shortest path distance estimation over terrains to better illustrate the efficiency of the transferable GTs. Our results provide new insights into the understanding of GTs and suggest practical directions for efficient training of GTs in large-scale settings.
Authors: Nicolas Salvy, Hugues Talbot, Bertrand Thirion
Abstract: Generative model evaluation commonly relies on high-dimensional embedding spaces to compute distances between samples. We show that dataset representations in these spaces are affected by the hubness phenomenon, which distorts nearest-neighbor relationships and biases distance-based metrics. Building on the classical Iterative Contextual Dissimilarity Measure (ICDM), we introduce Generative ICDM (GICDM), a method to correct neighborhood estimation for both real and generated data. We introduce a multi-scale extension to improve empirical behavior. Extensive experiments on synthetic and real benchmarks demonstrate that GICDM resolves hubness-induced failures, restores reliable metric behavior, and improves alignment with human assessment.
Authors: Xiuying Wei, Caglar Gulcehre
Abstract: Structured dilated attention has an appealing inference-time efficiency knob: it reduces the FLOPs of attention and the KV cache size by a factor of the dilation size D, while preserving long-range connectivity. While prior work studies it by training each configuration from scratch, directly sparsifying a pretrained attention model into a dilated pattern leads to severe accuracy degradation, preventing flexible reuse across inference scenarios. We introduce RAT+, a dense-pretraining architecture that augments attention with full-sequence recurrence and active recurrence learning. A single RAT+ model is pretrained densely once and can then be flexibly switched at inference time to dilated attention (optionally with local windows) or hybrid layer/head compositions, requiring only a short 1B-token resolution adaptation rather than retraining separate sparse models. At 1.5B parameters trained on 100B tokens, RAT+ closely matches dense accuracy at D = 16, and drops by about 2-3 points at D = 64 on commonsense reasoning and LongBench tasks. We further scale to 2.6B and 7.6B parameters and observe even more promising performance (e.g., a 1-point average accuracy loss with a 64x reduction in attention FLOPs and KV cache size). Code is available at https://github.com/wimh966/rat-plus.
Authors: Luhan Tang, Longxuan Yu, Shaorong Zhang, Greg Ver Steeg
Abstract: Discrete diffusion language models (dLLMs) provide a fast and flexible alternative to autoregressive models (ARMs) via iterative denoising with parallel updates. However, their evaluation is challenging: existing metrics conflate denoiser approximation error with sampler-induced error from the sampling dynamics, a problem that does not arise for ARMs whose autoregressive sampling exactly reflects the learned probability model. We introduce a sampler-centric oracle framework that replaces learned denoisers with an exact Hidden Markov Model posterior derived from a ground-truth Markov chain, isolating sampler-induced error in a controlled setting. We show that few-step discrete diffusion samplers are not distributionally correct even under an oracle denoiser, with transition-level mismatch that vanishes only as the number of steps approaches the sequence length. Moreover, improvements in negative log-likelihood (NLL), generative perplexity (GenPPL), or MAUVE do not imply correct sampling. Code is available at https://luhantang.github.io/dllm_sampler
Authors: Seokwon Yoon, Youngbin Choi, Seunghyuk Cho, Seungbeom Lee, MoonJeong Park, Dongwoo Kim
Abstract: Generative Flow Networks (GFlowNets) learn to sample diverse candidates in proportion to a reward function, making them well-suited for scientific discovery, where exploring multiple promising solutions is crucial. Further extending GFlowNets to multi-objective settings has attracted growing interest as real-world applications often involve multiple, conflicting objectives. However, existing approaches require joint training for each combination of objectives, meaning that any change in the objective set necessitates retraining from scratch. We propose a framework that composes pre-trained GFlowNets at inference time, enabling rapid adaptation without fine-tuning or retraining. Importantly, our framework is flexible, capable of handling diverse reward combinations ranging from linear scalarization to complex nonlinear operators, which are often handled separately in previous literature. We prove that our method exactly recovers the target distribution for linear scalarization, and quantify the approximation quality for nonlinear operators through a distortion factor. Experiments on a synthetic 2D grid and real-world molecule generation tasks demonstrate that our approach achieves performance comparable to baselines.
Authors: Yinan Feng, Peng Jin, Yuzhe Guo, Yinpeng Chen, Youzuo Lin
Abstract: Full Waveform Inversion (FWI) is a highly nonlinear and ill-posed problem that aims to recover subsurface velocity maps from surface-recorded seismic waveforms data. Existing data-driven FWI typically uses small models, as available datasets have limited volume, geological diversity, and spatial extent, leading to substantial concerns about overfitting. Although they perform well on synthetic datasets, current methods fail to generalize to more realistic geological structures. In this work, we show that a model trained entirely on simulated and relatively simple data can generalize remarkably well to challenging and unseen geological benchmarks. We provide a working recipe that tames a billion-parameter model for FWI through coordinated scaling across three axes: model capacity, data diversity, and training strategy. Our model achieves state-of-the-art performance on OpenFWI and significantly narrows the generalization gap in data-driven FWI. Across six challenging geophysical benchmarks, including Marmousi, 2D SEG/EAGE Salt and Overthrust, 2004 BP, Sigsbee, and SEAM Phase I, it infers complex structures absent from the training set and delivers significant performance improvements (SSIM from 0.5844 to 0.7669). Overall, our results demonstrate that with an appropriate scaling strategy, large models trained on simple synthetic data can achieve substantial generalization to more complex and realistic geological structures.
Authors: Xi Wang, Wenbo Lu, Shengjie Wang
Abstract: Generative Flow Networks (GFlowNets) enable fine-tuning large language models to approximate reward-proportional posteriors, but they remain prone to mode collapse, manifesting as prefix collapse and length bias. We attribute this to two factors: (i) weak credit assignment to early prefixes, and (ii) biased replay that induces a shifted, non-representative training flow distribution. We propose Rooted absorbed prefix Trajectory Balance RapTB, an objective that anchors subtrajectory supervision at the root and propagates terminal rewards to intermediate prefixes via absorbed suffix-based backups, providing dense prefix-level learning signals. To mitigate replay-induced distribution shift, we further introduce SubM, a submodular replay refresh strategy that promotes both high reward and diversity. Empirically, on tasks such as molecule generation with LLM using SMILES strings, RapTB combined with SubM consistently improves optimization performance and molecular diversity while preserving high validity.
Authors: Yanbo Wang, Jiaxuan You, Chuan Shi, Muhan Zhang
Abstract: Relational Databases (RDBs) are the backbone of modern business, yet they lack foundation models comparable to those in text or vision. A key obstacle is that high-quality RDBs are private, scarce, and structurally heterogeneous, making internet-scale pre-training infeasible. To overcome this data scarcity, we introduce RDB-PFN, the first relational foundation model trained purely via synthetic data. Inspired by Prior-Data Fitted Networks (PFNs), where synthetic data generated from Structural Causal Models (SCMs) enables reasoning on single tables, we design a Relational Prior Generator to create an infinite stream of diverse RDBs from scratch. Pre-training on over 2 million synthetic single-table and relational tasks, RDB-PFN learns to adapt to any new database instantly via genuine in-context learning. Experiments show that RDB-PFN achieves strong few-shot performance on 19 real-world relational prediction tasks, outperforming state-of-the-art tabular foundation models evaluated on the same DFS-linearized inputs, while using a lightweight architecture and fast inference. The code is available at https://github.com/MuLabPKU/RDBPFN.
Authors: Rustem Islamov, Michael Crawshaw, Jeremy Cohen, Robert Gower
Abstract: The Edge of Stability (EoS) is a phenomenon where the sharpness (largest eigenvalue) of the Hessian approaches and then hovers near the stability threshold $2/\eta$ during gradient descent (GD) with step size $\eta$. Despite (apparently) violating classical smoothness assumptions, EoS has been widely observed in deep learning, but its theoretical foundations remain incomplete. We provide an interpretation of EoS through the lens of Directional Smoothness [Mishkin et al., 2024]. This interpretation naturally extends to non-Euclidean norms, which we use to define generalized sharpness under an arbitrary norm. Our generalized sharpness measure includes previously studied vanilla GD and preconditioned GD as special cases, as well as methods for which EoS has not been studied, such as $\ell_{\infty}$-descent, Block CD, Spectral GD, and their normalized versions. Through experiments on neural networks, we show that non-Euclidean GD with our generalized sharpness also exhibits progressive sharpening followed by oscillations around or above the threshold $2/\eta$. Practically, our framework provides a geometry-aware spectral diagnostic that can be applied across a broad class of non-Euclidean gradient methods.
Authors: Abduragim Shtanchaev, Albina Ilina, Yazid Janati, Arip Asadulaev, Martin Takac, Eric Moulines
Abstract: Pretrained diffusion models are effective priors for Bayesian inverse problems, but posterior sampling with these priors is often costly because data-consistency guidance is applied throughout the full reverse trajectory. Existing methods have shown that vector-Jacobian products through the denoiser can sometimes be avoided, yet they typically still rely on dense guidance through the full trajectory or expensive inner solves. We introduce Sparse Scheduled Diffusion Guidance for Inverse Problems (Spin), a solver that avoids starting posterior sampling from pure noise. Spin first samples from a posterior time-marginal at an intermediate timestep $t_*$, and then uses that state as a warm start for a guided reverse diffusion process. At guidance time, instead of enforcing the measurement constraint at every denoising step, Spin applies lightweight corrections only at scheduled timesteps where the denoiser can still clean up artifacts. The resulting procedure decouples prior refinement from data consistency: the prior supplies denoising, while lightweight pixel-space optimization enforces the measurement constraint without backpropagation through the denoiser or decoder. Across linear and nonlinear inverse problems on FFHQ and ImageNet, Spin achieves competitive reconstruction quality with a substantially better runtime--memory profile, running 2x faster on pixel-space models and up to 50x faster on latent diffusion models, with lower memory costs.
Authors: Ilseung Park (Carnegie Mellon University), Eunsik Choi (Seoul National University), Jangwhan Ahn (UNC-Chapel Hill and NC State University), Jooeun Ahn (Seoul National University)
Abstract: Human locomotion emerges from high-dimensional neuromuscular control, making predictive musculoskeletal simulation challenging. We present a physiology-informed reinforcement-learning framework that constrains control using muscle synergies. We extracted a low-dimensional synergy basis from inverse musculoskeletal analyses of a small set of overground walking trials and used it as the action space for a muscle-driven three-dimensional model trained across variable speeds, slopes and uneven terrain. The resulting controller generated stable gait from 0.7-1.8 m/s and on $\pm$ 6$^{\circ}$ grades and reproduced condition-dependent modulation of joint angles, joint moments and ground reaction forces. Compared with an unconstrained controller, synergy-constrained control reduced non-physiological knee kinematics and kept knee moment profiles within the experimental envelope. Across conditions, simulated vertical ground reaction forces correlated strongly with human measurements, and muscle-activation timing largely fell within inter-subject variability. These results show that embedding neurophysiological structure into reinforcement learning can improve biomechanical fidelity and generalization in predictive human locomotion simulation with limited experimental data.
Authors: Indranil Halder, Annesya Banerjee, Cengiz Pehlevan
Abstract: Adversarial attacks can reliably steer safety-aligned large language models toward unsafe behavior. Empirically, we find that adversarial prompt-injection attacks can amplify attack success rate from the slow polynomial growth observed without injection to exponential growth with the number of inference-time samples. We first identify a minimal statistical mechanism for these two regimes by giving a small set of assumptions on the distribution of safe generation across contexts under which both scaling laws follow. To explain this phenomenon further, we propose a theoretical generative model of proxy language in terms of a spin-glass system operating in a replica-symmetry-breaking regime, where generations are drawn from the associated Gibbs measure and a subset of low-energy, size-biased clusters is designated unsafe. We analytically show how this model naturally realizes the minimal assumptions. Short injected prompts correspond to a weak magnetic field aligned towards unsafe cluster centers and yield a power-law scaling of attack success rate with the number of inference-time samples, while long injected prompts, i.e., strong magnetic field, yield exponential scaling. We observe qualitatively consistent behavior across a broad range of large language models, spanning parameter scales from 3B to 70B. In particular, the main trends remain stable across multiple attack methods, such as GCG and AutoDAN, as well as across benchmark datasets such as AdvBench and HarmBench.
Authors: Xiaowen Jiang, Andrei Semenov, Sebastian U. Stich
Abstract: While spectral-based optimizers like Muon operate directly on the spectrum of updates, standard adaptive methods such as AdamW do not account for the spectral structure of weights and gradients, leaving them vulnerable to two empirical issues in large language model (LLM) training: (i) the optimizer updates can have large spectral norms, potentially destabilizing training and degrading generalization; (ii) stochastic gradient noise can exhibit sparse spectral spikes, with a few dominant singular values much larger than the rest. We propose SPECTRA, a general framework addressing these by (i) post-spectral clipping of updates to enforce spectral-norm constraints (ii) optional pre-spectral clipping of gradients to suppress spectral noise spikes. We prove that post-clipping constitutes a Composite Frank-Wolfe method with spectral-norm constraints and weight regularization. We further analyze how pre-clipping mitigates sparse spectral spikes. We propose efficient soft spectral clipping via Newton-Schulz iterations, avoiding expensive SVD. Experiments on LLM pretraining show SPECTRA uniformly improves validation loss for various optimizers, including AdamW, Signum, Mars, and AdEMAMix, with the best-performing variants achieving state-of-the-art results. Models trained with SPECTRA exhibit smaller weight norms, confirming the link between spectral clipping and regularization.
Authors: Hyunji Nam, Haoran Li, Natasha Jaques
Abstract: While post-training has successfully improved large language models (LLMs) across a variety of domains, these gains heavily rely on human-labeled data or external verifiers. Existing data has already been exploited, and new data is expensive to collect. Moreover, true intelligence goes far beyond verifiable tasks. Therefore, we need self-improvement frameworks that are less dependent on external signals and more broadly applicable to both verifiable and non-verifiable domains. We propose **Mutual Information Preference Optimization (MIPO)**, a contrastive data augmentation method that constructs preference pairs by generating a positive response conditioning on the correct prompt, and a negative response by conditioning on a random, unrelated prompt. We show that using Direct Preference Optimization to learn from this paired data maximizes pointwise mutual information *under the base LLM* between prompts and model responses. Experiments with with 1-7B parameter Llama and Qwen instruct models show that MIPO achieves 3-16% gains (and 51% increase for Qwen2.5-1B-Instruct) on personalization compared to prompting baselines. Surprisingly, MIPO can also be useful in verifiable domains, such as math and multiple-choice question answering, yielding 1-20% gains *without any additional data or external supervision*. These results suggest a promising direction for self-improvement using intrinsic signals derived from contrastive data pairs.
Authors: Yuehu Gong, Zeyuan Wang, Yulin Chen, Shutong Ding, Qingyuan Zhou, Yanwei Fu
Abstract: Classical on-policy algorithms such as PPO and mirror descent policy optimization provide stable proximal policy updates through tractable action likelihoods, but are typically instantiated with simple Gaussian policies whose expressiveness can be limited in complex continuous-control tasks. Generative policies based on diffusion and flow models provide more expressive action distributions, but they naturally define distributions over multi-step denoising paths whose terminal action density is often intractable, creating a mismatch with likelihood-based on-policy proximal updates. To address this mismatch, we introduce \textbf{GSB-MDPO} (\emph{Generalized Schr\"odinger Bridge Mirror Descent Policy Optimization}), which formulates on-policy generative policy optimization as a Generalized Schr\"odinger Bridge problem over state-conditioned generation paths and instantiates the resulting path-measure update through mirror descent policy optimization. The key insight is that the GSB path-space KL plays the role of the proximal term in MDPO while upper-bounding the terminal action KL, enabling direct control of the executed action distribution without explicit terminal action likelihood evaluation. Experiments on 14 continuous-control tasks across Playground and Gym-MuJoCo demonstrate the empirical effectiveness of GSB-MDPO and support path-space regularization as a principled proximal update for multi-step generative policies.
Authors: Ting Hu, Luanda Cai, Emmanouil-Vasileios Vlatakis-Gkaragkounis
Abstract: Online learning algorithms often face a fundamental trilemma: balancing regret guarantees between adversarial and stochastic settings and providing baseline safety against a fixed comparator. While existing methods excel in one or two of these regimes, they typically fail to unify all three without sacrificing optimal rates or requiring oracle access to problem-dependent parameters. In this work, we bridge this gap by introducing COMPASS-Hedge. To the best of our knowledge, our algorithm is the first full-information anytime method to simultaneously achieve, up to logarithmic factors: i) minimax-optimal regret in adversarial environments; ii) instance-optimal, gap-dependent regret in stochastic environments; and iii) $\tilde{\mathcal{O}}(1)$ regret relative to a designated baseline policy. Crucially, COMPASS-Hedge is parameter-free and requires no prior knowledge of the environment's nature or the magnitude of the stochastic suboptimality gaps. Our approach hinges on a novel integration of adaptive pseudo-regret scaling and phase-based aggression, coupled with a comparator-aware mixing strategy. To the best of our knowledge, this provides the first "best-of-three-world" guarantee in the full-information setting, establishing that baseline safety does not have to come at the cost of worst-case robustness or stochastic efficiency.
Authors: Th\'eotime Le Hellard, Franki Nguimatsia Tiofack, Quentin Le Lidec, Justin Carpentier
Abstract: Trajectory Optimization (TO) solvers exploit known system dynamics to compute locally optimal trajectories through iterative improvements. A downside is that each new problem instance is solved independently; therefore, convergence speed and quality of the solution found depend on the initial trajectory proposed. To improve efficiency, a natural approach is to warm-start TO with initial guesses produced by a learned policy trained on trajectories previously generated by the solver. Diffusion-based policies have recently emerged as expressive imitation learning models, making them promising candidates for this role. Yet, a counterintuitive challenge comes from the local optimality of TO demonstrations: when a policy is rolled out, small non-optimal deviations may push it into situations not represented in the training data, triggering compounding errors over long horizons. In this work, we focus on learning-based warm-starting for gradient-based TO solvers that also provide feedback gains. Exploiting this specificity, we derive a first-order loss for Sobolev learning of diffusion-based policies using both trajectories and feedback gains. Through comprehensive experiments, we demonstrate that the resulting policy avoids compounding errors, and so can learn from very few trajectories to provide initial guesses reducing solving time by $2\times$ to $20 \times$. Incorporating first-order information enables predictions with fewer diffusion steps, reducing inference latency.
Authors: Nicola Zanarini, Niccol\`o Ferrari, Evelina Lamma
Abstract: We investigate whether the Feed-Forward Network (FFN) sublayer in a decoder-only transformer can be replaced by an explicit learned memory graph while preserving the surrounding autoregressive architecture. The proposed Graph Memory Transformer (GMT) keeps causal self-attention intact, but replaces the usual per-token FFN transformation with a memory cell that routes token representations over a learned bank of centroids connected by a learned directed transition matrix. In the base GMT v7 instantiation studied here, each of 16 transformer blocks contains 128 centroids, a 128 * 128 edge matrix, gravitational source routing, token-conditioned target selection, and a gated displacement readout. The cell therefore returns movement from an estimated source memory state toward a target memory state, rather than a retrieved value. The resulting model is a fully decoder-only language model with 82.2M trainable parameters and no dense FFN sublayers, compared with a 103.0M-parameter dense GPT-style baseline used in the evaluation. The base v7 model trains stably and exposes centroid usage, transition structure, and source-to-target movement as directly inspectable quantities of the forward computation. It remains behind the larger dense baseline in validation loss and perplexity (3.5995/36.58 vs. 3.2903/26.85), while showing close zero-shot benchmark behavior under the evaluated setting. These results are not intended as a state-of-the-art claim; they support the viability and structural interpretability of replacing dense within-token transformation with graph-mediated memory navigation. Broader scaling, optimized kernels, and more extensive benchmark evaluation are left for subsequent work.
Authors: Yongquan Yang
Abstract: This article philosophically examines how shifts in assumptions regarding the existence and non-existence of the true target (TT) give rise to new perspectives and insights for machine learning (ML)-based predictive modeling and, correspondingly, proposes a knowledge system for evaluation and learning under Democratic Supervision. By systematically analysing the existence assumption of the TT in current mainstream ML paradigms, we explicitly adopt a negative ontology perspective, positing that the TT does not objectively exist in the real world, and, grounded in this non-existence assumption, define Democratic Supervision for ML. We further present Multiple Inaccurate True Targets (MIATTs) as an instance-level realization of Democratic Supervision. Building upon MIATTs, we derive principles, for the logic-driven generation and assessment of MIATTs, a logical assessment formulation for evaluation with MIATTs, and undefinable true target learning for learning with MIATTs. Based on these components, we establish the evaluation and learning with MIATTs (EL-MIATTs) framework for ML-based predictive modelling. A real-world application demonstrates the potential of the proposed EL-MIATTs framework in supporting education and professional development for individuals, aligning with prior discussions of Democratic Supervision in the fields of education and professional development.
Authors: Yuxuan Ying, Hanqing Yang, Kaige Wang, Yu Hu, Zhiming Zheng, Yunliang Jiang, Xiaoqing Lin, Xiaodong Li, Jun Chen
Abstract: Municipal solid waste incineration (MSWI) converts urban waste to energy but simultaneously emits carbon dioxide, carbon monoxide and multiple regulated air pollutants whose formation is tightly coupled within a single combustion system. Controlling these emissions across a network of diverse facilities poses a fundamentally different challenge from optimising a single plant: data-driven models trained at one site capture local statistical patterns that rarely survive transfer to another, because they lack the physical constraints and regime-level structure needed to generalise. Here we show that shared emission-control relationships can be identified across heterogeneous MSWI plants when physical conservation laws, operating-regime heterogeneity and carbon-pollutant coupling are treated jointly. We develop a carbon-pollutant mixture-of-experts (CPMoE) model that routes process observations through regime-specific expert networks under conservation-based regularisation, and combine it with physics-informed transfer learning to adapt a reference model to new facilities. Across 13 plants, CPMoE predicts six major pollutants and a composite system-level risk index with source-domain R2 of 0.668-0.904 and 0.666-0.970, respectively; after transfer to 12 target plants these values remain 0.661-0.842 and 0.610-0.841. Expert-utilisation patterns show that adaptation proceeds through structured regime re-weighting rather than re-learning from scratch. Embedding the transferred model in an offline digital twin and screening candidate operating adjustments against historical process records yields consistent risk-index reductions of 3.6-6.3% with simultaneous pollutant co-reductions in 94-100% of evaluated samples. These findings suggest a practical route toward transferable, system-level decision support for carbon-pollutant co-control in heterogeneous waste-to-energy networks.
Authors: Gabriel Vogel, Minouk Noordsij, Evgeny Pidko, Jana M. Weber
Abstract: Chemical reaction datasets such as USPTO suffer from substantial incompleteness, frequently missing byproducts, co-reactants, and stoichiometric coefficients. This limits their applicability and reliability in downstream applications. Here, we introduce CompleteRXN, a large-scale supervised benchmark for reaction completion under realistic missing-data conditions. We construct a dataset of aligned incomplete and atom-balanced reactions by mapping USPTO records to curated mechanistic reactions. We evaluate representative baselines, including a novel encoder-decoder reaction completion model with constrained decoding, the Constrained Reaction Balancer (CRB), and a recent algorithmic method, SynRBL. On our CompleteRXN benchmark, the CRB achieves high performance across splits of increasing difficulty, reaching 99.20% equivalence accuracy on the random split and 91.12% on the extreme out-of-distribution split. SynRBL produces many balanced and chemically plausible completions, but with lower accuracy on the benchmark test splits. Across all methods, performance degrades with increasing incompleteness. We observe a substantial drop when evaluating on reactions outside the benchmark (full uncurated USPTO), highlighting the gap between benchmark performance and practical robustness and motivating future work.
Authors: Minchan Kwon, Sunghyun Baek, Minseo Kim, Jaemyung Yu, Dongyoon Han, Junmo Kim
Abstract: Large Language Model (LLM) Red-Teaming, which proactively identifies vulnerabilities of LLMs, is an essential process for ensuring safety. Finding effective and diverse attacks in red-teaming is important, but achieving both is challenging. Generative Flow Networks (GFNs) that perform distribution matching are a promising methods, but they are notorious for training instability and mode collapse. In particular, unstable rewards in red-teaming accelerate mode collapse. We propose Stable-GFN (S-GFN), which eliminates partition function $Z$ estimation in GFN and reduces training instability. S-GFN avoids Z-estimation through pairwise comparisons and employs a robust masking methodology against noisy rewards. Additionally, we propose a fluency stabilizer to prevent the model from getting stuck in local optima that produce gibberish. S-GFN provides more stable training while maintaining the optimal policy of GFN. We demonstrate the overwhelming attack performance and diversity of S-GFN across various settings.
Authors: Nikolaos Nakis, Chrysoula Kosma, Panagiotis Promponas, Michail Chatzianastasis, Giannis Nikolentzos
Abstract: Representation learning is central to graph machine learning, powering tasks such as link prediction and node classification. However, most graph embeddings are hard to interpret, offering limited insight into how learned features relate to graph structure. Many networks naturally admit a role-mixture view, where nodes are best described as mixtures over latent archetypal factors. Motivated by this structure, we propose a compositional graph embedding framework grounded in Aitchison geometry, the canonical geometry for comparing mixtures. Nodes are represented as simplex-valued compositions and embedded via isometric log-ratio (ILR) coordinates, which preserve Aitchison distances while enabling unconstrained optimization in Euclidean space. This yields intrinsically interpretable embeddings whose geometry reflects relative trade-offs among archetypes and supports coherent behavior under component restriction; we consider both fixed and learnable ILR bases. Across node classification and link prediction, our method achieves competitive performance with strong baselines while providing explainability by construction rather than post-hoc. Finally, subcompositional coherence enables principled component restriction: removing and renormalizing subsets preserves a well-defined geometry, which we exploit via subcompositional dimensionality removal to probe how archetype groups influence representations and predictions.
Authors: Sungyoung Lee, Dohyeong Kim, Eshan Balachandar, Zelal Su Mustafaoglu, Keshav Pingali
Abstract: We propose Flow-Anchored Noise-conditioned Q-Learning (FAN), a highly efficient and high-performing offline reinforcement learning (RL) algorithm. Recent work has shown that expressive flow policies and distributional critics improve offline RL performance, but at a high computational cost. Specifically, flow policies require iterative sampling to produce a single action, and distributional critics require computation over multiple samples (e.g., quantiles) to estimate value. To address these inefficiencies while maintaining high performance, we introduce FAN. Our method employs a behavior regularization technique that uses a single flow policy iteration and requires a single Gaussian noise sample for distributional critics. Our theoretical analysis of convergence and performance bounds demonstrates that these simplifications not only improve efficiency but also lead to superior task performance. Experiments on robotic manipulation and locomotion tasks demonstrate that FAN achieves state-of-the-art performance while significantly reducing both training and inference runtimes. We release our code at https://github.com/brianlsy98/FAN.
Authors: Yuanfan Li, Xiyuan Wei, Tianbao Yang, Yiming Ying
Abstract: Contrastive representation learning (CRL) underpins many modern foundation models. Despite recent theoretical progress, existing analyses suffer from several key limitations: (i) the statistical consistency of CRL remains poorly understood; (ii) available generalization bounds deteriorate as the number of negative samples increases, contradicting the empirical benefits of large negative sets; and (iii) the retrieval performance of CRL has received limited theoretical attention. In this paper, we develop a unified statistical learning theory for CRL. For downstream tasks, we evaluate retrieval quality using an AUC-type population criterion and show that the contrastive loss is \emph{statistically consistent} with optimal ranking. We further establish a \emph{calibration-style inequality} that quantitatively relates excess contrastive risk to excess retrieval suboptimality. For upstream training, we study both supervised and self-supervised contrastive objectives and derive generalization bounds of order $O(1/m + 1/\sqrt{n})$ and $O(1/\sqrt{m} + 1/\sqrt{n})$, respectively, where $m$ denotes the number of negative samples and $n$ the number of anchor points. These bounds not only explain the empirical advantages of large negative sets but also reveal an explicit trade-off between $m$ and $n$. Extensive experiments on large-scale vision--language models corroborate our theoretical predictions.
Authors: Xiaoyu Jiang, Xinxing Shi, Sokratia Georgaka, Magnus Rattray, Mauricio A \'Alvarez
Abstract: Multi-Output Gaussian Processes (MOGPs) provide a principled probabilistic framework for modelling correlated outputs but face scalability bottlenecks when applied to datasets with high-dimensional output spaces. To maintain tractability, existing methods typically resort to restrictive assumptions, such as employing low-rank or sum-of-separable kernels, which can limit expressiveness. We propose the Transformed Latent Variable MOGP (T-LVMOGP), a novel framework that scales MOGPs to a massive number of outputs while preserving the capacity to capture meaningful inter-output dependencies. T-LVMOGP constructs a flexible multi-output deep kernel by mapping inputs and output-specific latent variables into an embedding space using a Lipschitz-regularised neural network. Combined with stochastic variational inference, our model effectively scales to high-dimensional output settings. Across diverse benchmarks, including climate modelling with over 10,000 outputs and zero-inflated spatial transcriptomics data, T-LVMOGP outperforms baselines in both predictive accuracy and computational efficiency.
Authors: Eunseo Choi, Ho-Yeon Kim, Jaewon Lee, Taeyong jo, Myungjun lee, Heejin Ahn
Abstract: Quantifying uncertainty in neural network predictions is essential for high-stakes domains such as autonomous driving, healthcare, and manufacturing. While existing approaches often depend on costly sampling or restrictive distributional assumptions, we propose Hyperspherical Confidence Mapping (HCM), a simple yet principled framework for sampling-free and distribution-free uncertainty estimation. HCM decomposes outputs into a magnitude and a normalized direction vector constrained to lie on the unit hypersphere, enabling a novel interpretation of uncertainty as the degree of violation of this geometric constraint. This yields deterministic and interpretable estimates applicable to both regression and classification. Experiments across diverse benchmarks and real-world industrial tasks demonstrate that HCM matches or surpasses ensemble and evidential approaches, with far lower inference cost and stronger confidence-error alignment. Our results highlight the power of geometric structure in uncertainty estimation and position HCM as a versatile alternative to conventional techniques.
Authors: Akhil Jindal, Harang Ju
Abstract: Language models for molecular design have scaled to hundreds of millions of parameters, yet how they learn chemical grammar is poorly understood. We train SMolLM, a 53K-parameter weight-shared transformer, to generate novel SMILES with 95% validity on the ZINC-250K drug-like-molecule benchmark, outperforming a standard GPT with 10 times more parameters. Mechanistically, the same block resolves SMILES constraints across passes in a fixed hierarchy: brackets first, rings second, and valence last, as shown by error classification and linear probing, with ablation isolating the bracket-matching head. Together, these results yield a compact, mechanistically interpretable molecular generator and a testbed for studying iterative computation in formal-language domains.
Authors: Ignacio Peis, Pablo M. Olmos, Jes Frellsen
Abstract: Order-Agnostic autoregressive models have demonstrated strong performance in deep generative modeling, yet their use in settings with incomplete data remains largely unexplored. In this work, we reinterpret them through the lens of missing data. First, we show that their standard training procedure on fully observed data implicitly performs imputation under a missing completely at random mechanism, resulting in robust out-of-sample imputation performance in settings with high missingness. Second, we introduce the first principled framework for training them directly on incomplete datasets under general missingness mechanisms. Third, we leverage their amortized conditional density estimation to perform active information acquisition, i.e., sequentially selecting the most informative missing variables for downstream prediction or inference. Across a suite of real-world benchmarks, our Missingness-Aware Order-Agnostic Autoregressive Model (MO-ARM) consistently outperforms established imputation baselines.
Authors: Zhicheng Yang, Zhijiang Guo, Yifan Song, Minrui Xu, Yongxin Wang, Yiwei Wang, Xiaodan Liang, Jing Tang
Abstract: On-policy distillation (OPD) leverages dense teacher rewards to enhance reasoning models. However, scaling OPD to long-horizon tasks exposes a critical flaw: as the student's generated prefix inevitably diverges from the teacher's thought process, the teacher's dense reward loses local exploitability. Continuing to generate and evaluate tokens on these ``drifted'' trajectories not only degrades reward quality but also incurs massive computational waste. To address this, we introduce \textbf{Prune-OPD}, a framework that dynamically aligns training budgets with supervision quality. By continuously monitoring the local compatibility between student and teacher predictions (e.g., via top-$k$ overlap), Prune-OPD detects prefix-drift events in real time. Upon detecting severe drift, it monotonically down-weights subsequent unreliable rewards and triggers dynamic rollout truncation. This allows the training process to halt futile generation and reallocate compute strictly to reliable teacher supervision. Across diverse teacher-student combinations, Prune-OPD consistently aligns computation with supervision reliability. When prefix drift makes dense teacher rewards unreliable, it reduces training time by 37.6\%--68.0\% while preserving, and often improving, performance on challenging benchmarks (AMC, AIME, HMMT). When student-teacher compatibility remains high, it automatically preserves long-context supervision by expanding the training window. These results suggest that Prune-OPD improves OPD not by blindly shortening rollouts, but by reallocating computation toward locally exploitable teacher rewards.
Authors: Christopher Lohse, Anish Dhir, Amadou Ba, Bradley Eck, Marco Ruffini, Jonas Wahl
Abstract: Root cause analysis (RCA) in complex systems is challenging due to error propagation across multiple variables, the need for structural causal knowledge, and the computational cost of inference at test time. We introduce PRIM (Prior-fitted Root cause Identification with Meta-learning), a causal meta-learning approach that frames RCA as a Bayesian inference task over a synthetic prior of causal models. By marginalising out structural uncertainty, PRIM implicitly identifies changes in the data-generating mechanism between baseline and anomalous periods. In doing so, PRIM infers distributional differences without explicit statistical testing, and implicitly learns causal structure without model fitting at test time. Following the simulation-based meta-learning paradigm of prior-fitted networks, PRIM uses a Model-Averaged Causal Estimation (MACE) transformer neural process that jointly attends over observational and anomalous samples and the causal structure of nodes, enabling zero-shot inference in 17,ms for systems with up to 100 variables. Across synthetic benchmarks and two realistic benchmark datasets, PetShop and CausRCA, PRIM is competitive with methods that are aware of the system's causal graphical structure a priori while outperforming graph-unaware methods on several tasks. Lightweight fine-tuning to specific domains and data dynamics improves performance further.
Authors: Jonas Weidner, Yeray Martin-Ruisanchez, Daniel Rueckert, Benedikt Wiestler, Julian Suk
Abstract: Neural surrogate models for computational fluid dynamics (CFD) are typically trained as forward operators that map explicit problem specifications, such as geometry and boundary conditions, to solution fields. This ties the model to the conditioning variables seen during training and limits reuse under boundary-condition shifts or local geometry changes. We propose to reformulate steady CFD inference as an inpainting problem: instead of training on explicit boundary conditions, we learn a self-supervised prior over velocity fields and impose boundary constraints only during inference by fixing known regions such as inlet, outlet or unchanged regions from previous simulations. To scale this idea to large 3D meshes, we introduce a local neighbourhood tokeniser that represents high-resolution velocity fields as compact spatial latent tokens and train latent flow-matching and masked-autoencoder models on these tokens. On intracranial aneurysm hemodynamics, our method reconstructs full velocity fields from sparse boundary context, outperforms supervised neural surrogates under boundary-condition and dataset shift and enables local geometry editing by reusing unchanged simulation context. These results suggest that viewing CFD inference as context-conditioned inpainting can turn neural surrogates from task-specific predictors into reusable flow priors.
Authors: Farid Hazratian, Ali Zia, Hien Duy Nguyen
Abstract: Out-of-distribution (OOD) robustness is difficult to diagnose when target-domain labels are unavailable. We consider a more restrictive source-only variant of unsupervised accuracy estimation: selecting robust checkpoints using only source-domain representations, with no target samples or target labels. We propose \textbf{TopoGeoScore}, a source-only geometric scorer for label-free OOD checkpoint selection. Given a trained checkpoint, we construct class-conditional mutual $k$-nearest-neighbour graphs from source embeddings and extract three interpretable signals: a torsion-inspired reduced Laplacian log-determinant for global class-manifold complexity, Ollivier--Ricci curvature for local neighbourhood regularity, and higher-order topological summaries for fragmented connectivity, loops, and global--local inconsistency. Instead of fixing their weights by hand, TopoGeoScore learns a non-negative linear score through a self-supervised objective that enforces invariance under approximately geometry-preserving embedding views and separation from structure-breaking views. The score remains interpretable and uses no target-domain samples or labels. Results across CIFAR-based corruption and distribution-shift benchmarks, ImageNet-C, MNLI$\to$HANS transfer, and OGBN-Arxiv suggest that source representations contain measurable global--local--topological evidence of robustness, supporting practical checkpoint selection before deployment under distribution shift.
Authors: Shogo Iwazaki
Abstract: This paper studies kernelized bandits (also known as Gaussian process bandits) in an adversarial environment, where the reward functions in a known reproducing kernel Hilbert space (RKHS) may be adversarially chosen at each round. We show that the exponential-weight algorithm achieves $\tilde{O}(\sqrt{T \gamma_T})$ adversarial regret, where $T$ and $\gamma_T$ denote the number of total rounds and the maximum information gain, respectively. For squared exponential (SE) and $\nu$-Mat\'ern kernels, we also show algorithm-independent lower bounds that guarantee the optimality of our algorithm up to polylogarithmic factors. Furthermore, we present a computationally efficient variant of our algorithm using Nystr\"om approximation while maintaining nearly optimal regret guarantees.
Authors: Xinyu Liu, Kechen Jiao, Chunyang Xiao, Runsong Zhao, Junhao Ruan, Bei Li, Jiahao Liu, Qifan Wang, Xin Chen, Jingang Wang, Chenglong Wang, Tong Xiao, JingBo Zhu
Abstract: On-policy distillation (OPD) has become a promising paradigm for reasoning-oriented post-training of large language models (LLMs), especially when combined with reinforcement learning from verifiable rewards (RLVR). Existing OPD methods rely on reverse KL (RKL)-based teacher supervision over trajectories sampled from the student policy. However, we identify a critical limitation: under large teacher--student policy divergence, RL-driven exploration often produces trajectories outside the teacher distribution, resulting in uninformative negative feedback. To address this, we propose Teacher-Guided Policy Optimization (TGPO), an on-policy reasoning distillation method that remains effective under large policy divergence settings. Rather than relying solely on evaluative supervision, TGPO uses teacher to directly guide token level generation conditioning on student-generated contexts; together with RLVR-style trajectory level rewards, TGPO steers exploration toward improved continuations. Experiments on reasoning benchmarks show that TGPO consistently outperforms existing RKL-based OPD methods and remains robust across different teacher models.
Authors: L\'eo Grinsztajn, Klemens Fl\"oge, Oscar Key, Felix Birkel, Philipp Jund, Brendan Roof, Mihir Manium, Shi Bin Hoo, Magnus B\"uhler, Anurag Garg, Dominik Safaric, Jake Robertson, Benjamin J\"ager, Simone Alessi, Adrian Hayler, Vladyslav Moroshan, Lennart Purucker, Philipp Singer, Alan Arazi, Julien Siems, Jan Hendrik Metzen, Georg Grab, Nick Erickson, Siyuan Guo, Eliott Kalfon, Simon Bing, David Salinas, Clara Cornu, Lilly Charlotte Wehrhahn, Diana Kriuchkova, Kursat Kaya, Lydia Sidhoum, Marie Salmon, Jerry Chen, Madelon Hulsebos, Yann LeCun, Samuel M\"uller, Bernhard Sch\"olkopf, Sauraj Gambhir, Noah Hollmann, Frank Hutter
Abstract: Tabular data underpins most high-value prediction problems in science and industry, and TabPFN has driven the foundation model revolution for this modality. Designed with feedback from our users, TabPFN-3 builds on this foundation to scale state-of-the-art performance to datasets with 1M training rows and substantially reduce training and inference time. Pretrained exclusively on synthetic data from our prior, TabPFN-3 dramatically pushes the frontier of tabular prediction and brings substantial gains on time series, relational, and tabular-text data. On the standard tabular benchmark TabArena, a forward pass of TabPFN-3 outperforms all other models, including tuned and ensembled baselines, by a significant margin, and pareto-dominates the speed/performance frontier. On more diverse datasets, TabPFN-3 ranks first on datasets with many classes, and beats 8-hour-tuned gradient-boosted-tree baselines on datasets up to 1M training rows and 200 features. TabPFN-3 introduces test-time compute scaling to tabular foundation models. Our API offering TabPFN-3-Plus (Thinking) exploits this to beat all non-TabPFN models by over 200 Elo on TabArena, rising to 420 Elo on the largest data subset, and outperforms AutoGluon 1.5 extreme while being 10x faster, without using LLMs, real data, internet search or any other model besides TabPFN. TabPFN-3 extends the capabilities of our models, enabling SOTA prediction on relational data (new SOTA foundation model on RelBenchV1) and tabular-text data (SOTA on TabSTAR via TabPFN-3-Plus); and improves existing integrations: a specialized checkpoint, TabPFN-TS-3, ranks 2nd on the time-series benchmark fev-bench, and SHAP-value computation is up to 120x faster. TabPFN-3 achieves this performance while being up to 20x faster than TabPFN-2.5. In addition, a reduced KV cache and row-chunking scale to 1M rows on one H100 with fast inference speed.
Authors: Kexin Chu, Dawei Xiang, Wei Zhang
Abstract: Tool-augmented LLM agents increasingly access the same tool type through multiple functionally equivalent providers, such as web-search APIs, retrievers, or LLM backends exposed behind a shared interface. This creates a provider-routing problem under runtime load: the router must choose among providers that differ in latency, reliability, and answer quality, often without gold labels at deployment time. We introduce LQM-ContextRoute, a contextual bandit router for same-function tool providers. Its key design is latency-quality matching: instead of letting low latency offset poor answers in an additive reward, the router ranks providers by expected answer quality per service cycle. It combines this capacity-aware score with query-specific quality estimation and LLM-as-judge feedback, allowing it to adapt online to both load changes and provider-quality differences. On the main web-search load benchmark, LQM-ContextRoute improves F1 by +2.18 pp over SW-UCB while staying on the latency-quality frontier. In a high-heterogeneity StrategyQA setting, LQM-ContextRoute avoids additive-reward collapse and improves accuracy by up to +18 pp over SW-UCB; on heterogeneous retriever pools, it improves NDCG by +2.91--+3.22 pp over SW-UCB. These results show that same-function tool routing benefits from treating latency as service capacity, especially when runtime pressure and provider-quality heterogeneity coexist.
Authors: Chen Liang, Xiatao Sun, Qian Wang, Daniel Rakita
Abstract: Zeroth-Order (ZO) optimization is pivotal for scenarios where backpropagation is unavailable, such as memory-constrained on-device learning and black-box optimization. However, existing methods face a stark trade-off: they are either sample-inefficient (e.g., standard finite differences) or suffer from high variance due to randomized estimation (e.g., random subspace methods). In this work, we propose Coherent Coordinate Descent (CoCD), a deterministic, sample-efficient, and budget-aware ZO optimizer. Theoretically, we formalize the notion of gradient coherence and demonstrate that CoCD is equivalent to Block Cyclic Coordinate Descent (BCCD) with ``warm starts,'' effectively converting historical (stale) gradients from a liability into a computational asset. This mechanism enables $O(1)$ query complexity per step while maintaining global descent directions. Furthermore, we derive error bounds revealing a counter-intuitive insight: larger finite-difference step sizes can induce an implicit smoothing effect on the optimization landscape by reducing the effective smoothness constant, thereby improving convergence stability. Experiments on MLP, CNN, and ResNet architectures (up to 270k parameters) demonstrate that CoCD significantly outperforms BCCD in terms of sample efficiency and convergence loss/accuracy, and exhibits superior stability over randomized ZO methods. Our results suggest that deterministic, structure-aware updates offer a superior alternative to randomization for lightweight ZO optimization.
Authors: Jiading Gai, Shuai Zhang, Xiang Song, Bernie Wang, George Karypis
Abstract: Modern RL post-training methods such as GRPO and DAPO train on $N$ response sequences of $R$ tokens sampled from a shared prompt of $P$ tokens, but standard FlashAttention replicates all $P$ prompt tokens $N$ times across both forward and backward passes -- duplicating compute and memory on identical hidden states. In large-rollout, long-context RL training ($N{\geq}16$, $P{\geq}8\text{K}$), this redundancy dominates the policy update cost. We observe that in decoder-only models, causal masking makes prompt representations invariant across sequences at every layer, so all per-token operations (norms, projections, MLP) and attention can process the prompt once -- a property not yet exploited at the kernel level for training. We propose \textbf{DualKV}, the first FlashAttention kernel variant that eliminates shared-prompt replication during RL training, via (1)~fused CUDA forward and backward kernels that iterate over two disjoint KV regions -- shared context and per-sequence response -- in a single kernel launch, and (2)~a data-pipeline redesign in veRL that repacks $N(P{+}R)$ tokens into $P{+}NR$ tokens per micro-batch, extending the token reduction from attention to the entire model by a factor $\rho = N(P{+}R)/(P{+}NR)$. DualKV is mathematically equivalent to standard attention and introduces no approximation. On Qwen3-8B GRPO training with 8$\times$H100 GPUs ($N{=}32$, 8K-context), DualKV achieves $1.63$--$2.09\times$ policy-update speedup, enables $2\times$ larger micro-batches, and raises MFU from $36\%$ to $76\%$. Similar gains hold for DAPO ($2.47\times$ speedup, $77\%$ MFU). At 30B MoE scale on 16$\times$H100, DualKV achieves $3.82\times$ policy-update and $3.38\times$ end-to-end step speedup over FlashAttention (which requires 4-way Ulysses sequence parallelism to avoid OOM).
Authors: Sotaro Takeshita, Yurina Takeshita, Simone Paolo Ponzetto, Daniel Ruffinelli
Abstract: Matryoshka Representation Learning (MRL) is a widely adopted approach for training text encoders so they provide useful text representations at various sizes, available by simply truncating the resulting vectors at sizes pre-determined at training time. Recent works have shown that randomly truncating text embeddings has minimal impact in downstream performance unless vectors are reduced in size by at least 70%, suggesting that embeddings are already robust to truncation without the use of MRL. However, no prior work has compared random truncation to MRL, so it is unclear how the two methods compare as effective embedding reduction methods. In this paper, we study this by applying the same truncation used by MRL to models trained with and without MRL. Our results across several models and downstream tasks show that, unless heavily truncating embeddings (i.e. reducing their size by at least 80%), truncated embeddings of non-MRL models are competitive with, and often outperform models trained with MRL. This suggests that truncation robustness may not necessarily come from MRL, and that the choice of spending the additional training cost of MRL depends on whether heavy truncation is desired. We make our code available for reproduction.
Authors: Ziye Chen, Hongbin Lin, Jie Li, Lijie Hu
Abstract: Concept Bottleneck Models (CBMs) have emerged as a prominent paradigm for interpretable deep learning, learning by grounding predictions in human-understandable concepts. However, their practical deployment is hindered by the high cost of test-time intervention, as correcting model errors typically requires human experts to manually inspect and verify a large set of predicted concepts. Existing approaches suffer from a fundamental structural limitation: they either adopt a single static concept set, forcing experts to exhaustively annotate concepts and incurring prohibitive intervention costs, or train multiple models tailored to different concept budgets, resulting in substantial computational and maintenance overhead. To address this challenge, we propose the Matryoshka Concept Bottleneck Model (MCBM), a unified architecture that enables adaptive concept utilization within a single model. Inspired by Matryoshka Representation Learning, MCBM organizes concepts into a nested hierarchy based on maximum relevance and minimum redundancy, allowing inference at multiple levels of conceptual granularity without retraining. Theoretically, we show that MCBM reduces the expected intervention costs from linear to logarithmic order, $O(\log K)$, while guaranteeing monotonic performance improvement. Empirically, extensive experiments demonstrate that MCBM matches the performance of independently trained models while enabling dynamic and efficient expert interaction.
Authors: Jiayi Fu, Yuxia Wang
Abstract: Diffusion models have emerged as a dominant framework for generative modeling, but their mathematical foundations are often presented separately through diffusion probabilistic models, score-based modeling, stochastic differential equations, and numerical sampling methods. We write this tutorial to provide a unified and self-contained account of these viewpoints from the perspective of differential equations. Starting from a conditional Gaussian noising process, we derive ordinary differential equation (ODE) and stochastic differential equation (SDE) representations, pass to the corresponding marginal forward dynamics, and then obtain the reverse-time SDE and probability-flow ODE that make generation possible. We show that the central unknown quantity in reverse sampling is the marginal score, explain how score matching becomes the standard denoising objective under a noise-prediction parameterization, and discuss practical reverse-time sampling and guidance. We further place DDPM, DDIM, flow matching, and score-based SDEs in a common framework, and conclude with diffusion language models in continuous embedding space together with a brief discussion of discrete masked-token diffusion. The tutorial is intended as a bridge between the analytical foundations of diffusion processes and the modern generative algorithms built upon them.
Authors: Youssef Allouah, Mahdi Haghifam, Sanmi Koyejo, Reza Shokri
Abstract: Distillation attacks create a deployment trade-off for model providers: the same outputs that make a model more useful can also make it easier to imitate. We study this trade-off through a minimax game between a utility-constrained teacher and an adaptive student. Our framework yields tractable one-sided response rules: an adaptive evaluation rule in which the student reweights high-value examples, and a teacher-side defense template that suppresses outputs most useful for distillation. From a cheap proxy for example value, we derive Product-of-Experts (PoE), a simple forward-pass-only defense that combines the teacher with a proxy student during generation. Empirically, adaptive evaluation reveals a large passive--adaptive gap: on state-of-the-art defenses, adaptive students recover substantially more capability than passive evaluation suggests on GSM8K and MATH. Under this stronger evaluation, the apparent robustness gap between expensive defenses and PoE narrows considerably, while PoE remains substantially cheaper and preserves higher-quality reasoning traces. Overall, our results suggest that strong distillation remains difficult to stop, and that progress on antidistillation should be judged against adaptive students rather than passive ones. Our code is available at: https://github.com/ysfalh/distillation-game.
Authors: Aasheesh Singh
Abstract: Serving personalized content on mobile devices has traditionally required pooling sensitive user data on centralized servers, a practice increasingly at odds with modern privacy expectations and geographical regulations. We present a two-stage federated recommendation system pipeline for mobile devices, built around a principled separation between non-sensitive user preference data and sensitive mobile context data that never leaves the device. The first stage runs a collaborative filtering model on non-sensitive app-context data in the cloud to generate a shortlist of relevant items. The second stage re-ranks these candidates on-device using sensitive mobile signals, with only model updates/gradients ever leaving the device. We validate the approach on MovieLens, UCI Human Activity Recognition, and a proprietary pilot dataset, and deliver a production-ready implementation as a Kotlin Multiplatform library deployable on Android and iOS.
Authors: Woohyun Lee, Hogun Park
Abstract: Defending Graph Neural Networks (GNNs) against adversarial attacks requires balancing accuracy and robustness, a trade-off often mishandled by traditional methods like adversarial training that intertwine these conflicting objectives within a single classifier. To overcome this limitation, we propose a self-supervised adversarial purification framework. We separate robustness from the classifier by introducing a dedicated purifier, which cleanses the input data before classification. In contrast to prior adversarial purification methods, we propose GPR-GAE, a novel graph auto-encoder (GAE), as a specialized purifier trained with a self-supervised strategy, adapting to diverse graph structures in a data-driven manner. Utilizing multiple Generalized PageRank (GPR) filters, GPR-GAE captures diverse structural representations for robust and effective purification. Our multi-step purification process further facilitates GPR-GAE to achieve precise graph recovery and robust defense against structural perturbations. Experiments across diverse datasets and attack scenarios demonstrate the state-of-the-art robustness of GPR-GAE, showcasing it as an independent plug-and-play purifier for GNN classifiers.
Authors: Xiangtian Ji, Yuxin Chen, Zhengzhou Cai, Xiang Wang, An Zhang, Tat-Seng Chua
Abstract: Large language models (LLMs) display strong comprehensive abilities, yet the internal mechanisms that support these behaviors remain insufficiently understood. In this work, we show that across a wide range of open-weight Transformers, a subset of neurons remains consistently highly activated during inference across tasks of multiple capability dimensions. By probing along the cross-task activation strength, an extremely sparse subset is isolated, whose removal causes a collapse in model behavior, which we term keystone neurons. Our analysis reveals that keystone neurons are a stable and intrinsic neuron subset of the model that is largely established during pretraining. The parameters associated with these neurons are tightly calibrated during the training process, and their precise values are critical for the capabilities of the model. Building on these insights, we propose a supervised fine-tuning approach that updates only keystone neurons, achieving task gains comparable to or even better than full-parameter fine-tuning while better preserving performance in other capability dimensions, despite modifying a much smaller number of parameters.
Authors: Huangyu Xu, Jingqin Yang, Qianqian Xu, Jiaye Teng
Abstract: Sparse optimization is a fundamental challenge in various practical applications. A popular approach to sparse optimization is $\ell_p$ regularization. However, it may encounter optimization instability due to the unbounded gradients when $0
Authors: Jiaquan Zhang, Caiyan Qin, Haoyu Bian, Libin Cai, Yi Lu, Chaoning Zhang, Wei Dong, Yuanfang Guo, Yang Yang, Hen Tao Shen
Abstract: Neural operators learn mappings from function-dependent inputs to solutions, providing an effective framework for solving partial differential equations (PDEs). For time-dependent PDEs, existing methods typically perform long-horizon prediction through autoregressive rollout directly in high-dimensional physical field spaces, where each predicted state is recursively fed back as the input for the next step. Although effective for short-term prediction, this autoregressive rollout and the lack of continuous-time modeling lead to progressive error accumulation over long-horizon rollouts. In this work, we propose Autoregression-Free Neural Operators (AFNO), which map the time evolution of PDEs into a latent space and model continuous-time vector fields within it. AFNO uses flow matching to learn the latent vector field, thereby enabling continuous evolution over extended horizons, avoiding autoregressive rollout and capturing dynamics under varying parameter configurations through explicit conditioning on physical parameters. Theoretical analysis and extensive experiments on six PDEs demonstrate that AFNO improves long-horizon prediction stability and consistently reduces rollout errors compared with the baselines.
Authors: Maoyang Xiang, Bo Wang, Tao Luo
Abstract: The deployment of Large Language Models (LLMs) and Vision Transformers (ViTs) on edge devices is significantly constrained by memory limitations and the critical timing bottlenecks introduced by dense Multiply-Accumulate (MAC) arrays. In the ultra-low bit regime, logarithmic Power-of-Two (PoT) quantization provides a hardware-efficient alternative by replacing MAC operations with bit-shifts. However, the non-uniform exponential lattice is inherently limited by a \textbf{Low Angular Resolution Regime}, a structural flaw that becomes particularly pronounced at sub-4-bit thresholds, leading to a notable degradation of high-dimensional feature manifolds. To address this geometric limitation, we propose Geometric Orthogonal Residual Projection Quantization (GoQuant), an algorithm-hardware co-design framework. By formulating quantization as a dual-basis geometric projection, GoQuant adaptively synthesizes a higher-resolution residual lattice using strictly shift-and-add operations. Furthermore, its analytical solver offers a practical alternative to computationally intensive gradient-based optimization, reducing the full-model calibration time for LLaMA-2-7B to approximately 15 minutes. Extensive evaluations demonstrate GoQuant's applicability across modalities and its hardware efficiency. Under the 3-bit (W3/A16) constraint, it achieves a perplexity of 6.10 on LLaMA-2-7B, comparing favorably to conventional MAC-intensive baselines like AWQ without relying on asymmetric scaling, while maintaining competitive accuracy in 4-bit scenarios. At the silicon level, standard-cell RTL synthesis at a 28nm node indicates that GoQuant effectively mitigates the timing bottlenecks associated with dense multiplier trees. By flattening the combinational logic depth, our parallel shift-and-add datapath reduces the critical path delay to 0.35 ns.
Authors: Qideng Tang, Dai Chaofan, Wubin Ma, Yahui Wu, Haohao Zhou, Tao Zhang, Huan Li, Dalin Zhang
Abstract: Time series anomaly detection (TSAD) has long been a hot research topic in data mining due to its various applications. Recent studies challenge the effectiveness of popular deep learning methods for TSAD, suggesting their failure in detecting subtle and prolonged anomalies. Outlier Exposure (OE) and Masked Autoencoder (MAE) emerge as two promising paradigms (classification and reconstruction) for solving the above problems. However, OE-based methods are constrained by poor generalization, while MAE-based methods are limited by masking misalignment issues. To address these limitations, this paper proposes a novel framework, CoAD, which unifies the two paradigms to leverage their complementary strengths while mitigating their respective weaknesses. In this framework, the classification module generates probability-informed soft masks for the reconstruction module, which in turn alleviates the generalization problem of the classification module. This cooperative design enables CoAD to effectively detect subtle and complex anomalies that are often overlooked by existing methods. Additionally, the classification module is carefully designed to resolve issues related to improper classification granularity and the neglect of frequency information. Extensive experiments on high-quality benchmark datasets, conducted under rigorous evaluation protocols, demonstrate that CoAD significantly outperforms both state-of-the-art deep learning and traditional data mining methods, highlighting the potential of deep learning in TSAD. Moreover, CoAD is lightweight and substantially faster than existing SOTA methods, demonstrating its practical value for large-scale, real-time applications.
Authors: Sharmita Dey, Diego Paez-Granados
Abstract: Clinical time-series learning is routinely constrained by small, heterogeneous cohorts and protocol drift, while its downstream use spans both classification (e.g., pathology diagnosis) and regression (e.g., temporal forecasting). These constraints make foundation-model pretraining appealing, but raises an important question of which inductive biases should the pretraining objective impose so that representations transfer across task types and subjects. We study this question in pathological gait analysis for spinal cord injury (SCI) via PathoFM, an encoder-centric transformer pretrained on multivariate gait windows with three complementary objectives: Local Completion (reconstruct contiguous masked spans to enforce local structure), Temporal Continuity (predict a masked mid-horizon continuation from an observed prefix to enforce smoothness and causal consistency), and Unsupervised In-Context Dynamics (support-query reconstruction conditioned on subject exemplar windows via attention). Empirically comparing objective families (grouping/contrastive, dynamics-based, and generative reconstruction), we find that dynamics-centric mixtures produce the most balanced transfer: grouping objectives favor discriminative margins but can degrade magnitude fidelity needed for continuous targets, whereas reconstruction-only objectives preserve waveform structure but may underperform on classification. Overall, combining local reconstruction with temporal continuity, and adding in-context conditioning when exemplar access is realistic, yields robust subject-generalizing representations.
Authors: Valentina V. Kuskova, Dmitry Zaytsev, Michael Coppedge
Abstract: Causal discovery in time series is increasingly performed using nonlinear machine-learning models, yet the resulting causal relationships are almost always summarized by scalar edge scores. We argue that this practice obscures the true object learned by nonlinear autoregressive models: a state-dependent function whose effect varies across regimes, magnitudes, and contexts. We formalize function-valued causal influence for additive, contribution-decomposable architectures and show that scalar causal scores constitute a severe information bottleneck, conflating between-state variation with within-state residual noise. Using Neural Additive Vector Autoregression as a representative architecture, we introduce a practical framework based on Individual Conditional Expectation for estimating causal response functions directly from trained models. Through controlled synthetic experiments, we demonstrate that edges with indistinguishable scalar scores can exhibit qualitatively different functional behaviors, including monotonic, thresholded, saturating, and sign-changing effects. An applied case study on democratic development further shows that function-valued analysis reveals regime-specific and asymmetric causal structure systematically missed by score-centric approaches.
Authors: Gwangho Kim, Sungyoon Lee
Abstract: Diffusion models can unintentionally memorize training samples, raising concerns about privacy and copyright. While recent methods can detect memorization, they often rely on global or model-specific signals and provide limited insight into where memorization appears within a generated image. We provide a geometric characterization of local memorization as a coordinate-wise variance collapse. However, such collapse can also arise from intrinsic data constraints rather than overfitting. To isolate overfitting-driven memorization, we propose curvature-difference methods that subtract the curvature of an underfitted baseline, either the unconditional model or a less-trained version of itself. We further derive a score-difference proxy that provides a geometric explanation for the widely used score-difference-based detection metric. Experiments on Stable Diffusion, evaluated against ground-truth memorization masks, show that our method outperforms the prior attention-based localization method. Code is available at https://github.com/Gwangho99/mem-curv-diff.
Authors: Chi-Ning Chou, Oscar Uzdelewicz, Neng-Chun Chiu, Yao-Yuan Yang, SueYeon Chung
Abstract: Training loss and accuracy are the standard signals used to monitor generalization during deep neural network training. Two well-documented phenomena complicate this picture: in grokking, train loss falls rapidly while test performance improves abruptly only after a long delay; in epoch-wise double descent, train loss decreases monotonically while test loss or error rises and falls. Existing accounts are often task-specific, and a task-agnostic analysis framework for diagnosing and explaining these phenomena across realistic tasks and architectures is missing. We address this challenge by analyzing two competing processes that underlie learning dynamics: representation learning in the encoder and readout calibration in the final classifier. Using tools from representational geometry, neural tangent kernels, and linear probing, we show that both processes are active throughout training, with the fluctuations of their relative speed giving rise to seemingly anomalous generalization dynamics. Applying the representation-readout decomposition to grokking across a wide range of tasks and architectures, we find that the readout is train-biased before grokking onset, and representation learning is gradual but not absent, contrary to the lazy-to-rich account. The framework further provides diagnostic signatures distinguishing spurious from genuine generalization: in a previously reported MNIST grokking example and an epoch-wise double descent example, apparent delayed or non-monotone generalization is shown to arise from representation degradation and readout misalignment induced by non-standard training recipes. Together, these results establish the representation-readout decomposition as a top-down framework for understanding learning dynamics and revealing underlying algorithms for interpretability research.
Authors: Qiyuan Wang, Yao Li, Raymond K. W. Wong
Abstract: Despite recent progress in backdoor attacks, existing methods remain susceptible to post-training defenses that erase the backdoor through fine-tuning or pruning. We revisit the core objectives of backdoor attacks and derive principled criteria characterizing optimal sample-specific trigger construction under a Bayes-optimal model of the victim's training. Our analysis reveals that both attack success and clean-accuracy preservation are simultaneously optimized when triggered samples are steered into low-density regions of the clean data distribution, a distributional condition that controls all moments of the poisoned distribution at once rather than a handful of input-space summary statistics. We introduce a bilevel optimization framework that estimates density ratios via conditional time-score matching and optimizes a mixture-model objective to place triggered samples in these sparse regions. Extensive evaluations on MNIST, CIFAR-10, GTSRB, and TinyImageNet demonstrate that our method achieves above 99\% attack success rate before defense and retains 50--85 percentage points higher post-defense ASR than the strongest baselines under fine-tuning defenses. Against neuron-pruning defenses, the method exhibits complete immunity, with zero neurons identified for removal across all pruning thresholds. These results expose a fundamental gap in current defense paradigms and underscore the need for defenses that operate beyond the support of the clean distribution.
Authors: Ken Takeda, Masafumi Oizumi, Ryo Karakida
Abstract: Generative models, including diffusion models, are increasingly used as foundation models and adapted through sequential fine-tuning, making continual learning an essential problem setting. However, continual learning in such generative models remains poorly understood: after a task change, what aspects of the learned distribution are most easily lost, and what replay samples should be prioritized? We address these questions through the modern Hopfield energy. Recent links between modern Hopfield networks (MHNs) and diffusion models allow analyses in MHNs to be transferred to diffusion models. We introduce intrinsic forgetting as an increase in Hopfield energy after the task change. In tractable settings in an MHN, we prove that high-energy, outlier-like samples undergo a larger energy increase than cluster-like samples, implying that samples located in sharp, isolated basins are more forgettable. We further analyze memory replay and show that replay is particularly effective for high-energy samples, enabling an energy-based selection of replay samples. We validate these predictions in experiments on MHNs and two diffusion models under continual-learning settings: Stable Diffusion and a pixel-space DDPM. In these diffusion models, Hopfield energy tracks reconstruction-based forgetting, and replay experiments reveal energy-dependent mitigation of forgetting that is consistent with the MHN analysis.
Authors: JungHoon Lim
Abstract: Irregular Multivariate Time Series (IMTS) are common in practice, yet their irregular sampling complicates effective modeling. Existing approaches typically either (i) design specialized architectures that limit the reuse of proven Multivariate Time Series (MTS) models, or (ii) map IMTS onto regular temporal grids through interpolation, which may distort temporal dynamics by introducing artificial values. To address these limitations, we propose a new input-embedding-based approach. We identify that the key bottleneck lies not in the backbone architecture, but in conventional embedding layers that assume uniform sampling. In this work, we introduce QuITE (Query-Based Irregular Time Series Embedding), a simple yet effective plug-and-play embedding module for IMTS. QuITE employs learnable query tokens to aggregate irregular observations through a single self-attention layer, directly producing backbone-compatible latent representations without artificial value generation or architectural modification. Extensive experiments on real-world benchmarks show that QuITE consistently improves MTS models, yielding average relative gains of up to $54.7\%$ in forecasting and $15.8\%$ in classification across diverse datasets and backbone architectures. Code is available at: https://github.com/Meaningfull9502/QuITE.
Authors: Hongru Hou, Tiehua Mei, Denghui Geng, Jinhui Huang, Ao Xu, Hengrui Chen, Jiaqing Liang, Deqing Yang
Abstract: Proactive Recommender Systems (PRSs) aim to guide user preference shift toward target items by generating paths of intermediate recommendations. Reinforcement learning (RL) provides a principled framework for optimizing such sequential decision tasks, as path rewards can naturally capture both short-term acceptance and long-term guidance effectiveness. However, naively applying policy gradients to PRS results in deficient gradient estimation. We identify two deficiencies: (1) path-level rewards decompose into step-level rewards with positive mean, creating a length-dependent bias that causes gradients to favor path extension over meaningful exploration; (2) weighting each step by the entire path-level reward ignores the decomposition structure, leading to high gradient variance. To rectify these two deficiencies, we propose an effective RL framework ProRL with two novel mechanisms for proactive recommendation. First, Stepwise Reward Centering subtracts expected rewards to neutralize length-dependent bias, ensuring that path extension yields zero expected gradient signal. Second, Position-Specific Advantage Estimation leverages the reward decomposition structure to compute step-dependent baselines, reducing gradient variance. Together, these mechanisms yield policy gradients that precisely target path quality. Our experiments on three real-world datasets demonstrate that ProRL significantly outperforms state-of-the-art PRSs. Our code is available at https://github.com/hongruhou89/ProRL.
Authors: Haiqian Yang, Yuan Cao, Markus J. Buehler
Abstract: World models have enabled interactive exploration of game environments and robotic manipulation, but physical engineering remains beyond their reach: real materials exhibit nonlinear constitutive laws, carry history-dependent internal state, undergo inertial dynamics, and may possess hierarchical structures spanning multiple length scales. We present LEIA (Learned Environment for Interactive Architected materials), a world model that lets engineers apply boundary conditions step by step and observe the resulting deformation and stress fields in real time. LEIA handles large three-dimensional unstructured meshes and generates autoregressive responses to user-specified loading. We introduce MicroPlate, a benchmark of architected plates spanning two regimes of microstructure modeling: architected lattices that resolve microstructure explicitly through three-dimensional geometry, and a homogeneous plate where microstructural change is modeled implicitly through internal degrees of freedom. MicroPlate is used to assess LEIA alongside four baseline methods across both regimes. Finally, we demonstrate that LEIA enables efficient candidate generation and ranking for fast surrogate-guided search for de novo designs of architected materials, with stress-accurate candidate ranking validated by finite element ground truth.
Authors: Markus Herre, Andrej Tschalzev, Sascha Marton, Christian Bartelt
Abstract: With the rise of tabular foundation models alongside traditional models still performing well on many tasks, choosing the right model for a tabular dataset remains difficult. We investigate whether dataset meta-features can explain performance gaps between model families on tabular prediction tasks. Using the TabArena benchmark results, we analyze dataset-level performance gaps and relate them to model-agnostic dataset descriptors. After strict statistical tests with false discovery control, we find that (1) for neural network vs. tree gaps, no meta-feature survives false discovery control, (2) for non-foundation vs. foundation model gaps, one association is robust but does not generalize when tested in leave-one-dataset-out prediction, and (3) for TabICLv2 vs. TabPFN-2.6, one robust association also improves held-out prediction. Furthermore, we conduct a leave-one-dataset-out analysis and find that meta-feature predictors fail to improve meaningfully over a simple baseline. Overall, our results show the heterogeneity of tabular datasets and that global meta-feature approaches are not robust enough to offer explanations on the 51 TabArena datasets.
Authors: Jiawei Zhang, Ziyuan Liu, Leon Yan, Zhenyu Xiao, Yuantao Gu
Abstract: The distortion-perception (D-P) tradeoff is a fundamental phenomenon of Bayesian inverse problems, which characterizes the inherent tension between distortion performance and perceptual quality. Enabling flexible traversal of the D-P tradeoff at inference time is crucial for practical applications. Despite the recent success of diffusion models in zero-shot inverse problem solving, efficient and principled strategies for D-P traversal in diffusion-based inverse algorithms remain inadequately characterized. In this paper, we propose a stage-wise framework for realizing D-P traversal using a single diffusion model in zero-shot inverse problems. Our proposed method, termed MAP-RPS, starts with an MAP estimation stage that approximates the MMSE solution and provides a low-distortion initialization, followed by a re-noised posterior sampling stage that progressively improves perceptual quality. We provide theoretical analyses for both stages, establishing the validity and effectiveness of the proposed design. Furthermore, we extend MAP-RPS to the latent space, yielding LMAP-RPS, which enjoys broader applicability by leveraging large-scale pre-trained latent diffusion backbones. Extensive experiments demonstrate that MAP-RPS and LMAP-RPS enable more effective D-P traversal on various tasks, while also exhibiting strong performance as efficient solvers for real-world inverse problems.
Authors: Chaoyi Deng, Jialong Wu, Ningya Feng, Jianmin Wang, Mingsheng Long
Abstract: Effective code optimization in compilers is crucial for computer and software engineering. The success of these optimizations primarily depends on the selection and ordering of the optimization passes applied to the code. While most compilers rely on a fixed sequence of optimization passes, current methods to find the optimal sequence either employ impractically slow search algorithms or learning methods that struggle to generalize to code unseen during training. We introduce CompilerDream, a model-based reinforcement learning approach to general code optimization. CompilerDream comprises a compiler world model that accurately simulates the intrinsic properties of optimization passes and an agent trained on this model to produce effective optimization strategies. By training on a large-scale program dataset, CompilerDream is equipped to serve as a general code optimizer across various application scenarios and source-code languages. Our extensive experiments first highlight CompilerDream's strong optimization capabilities for autotuning, where it leads the CompilerGym leaderboard. More importantly, the zero-shot generalization ability of large-scale trained compiler world model and agent, excels across diverse datasets, surpassing LLVM's built-in optimizations and other state-of-the-art methods in both settings of value prediction and end-to-end code optimization.
Authors: Minjia Mao, Xiaohang Zhao, Xiao Fang
Abstract: An infodemic refers to an enormous amount of true information and misinformation disseminated during a disease outbreak. Detecting misinformation at the early stage of an infodemic is key to reduce its harm to public health. An early stage infodemic is characterized by a large volume of unlabeled information concerning a disease. As a result, conventional misinformation detection methods are not suitable for this misinformation detection task because they rely on labeled information in the infodemic domain to train their models. To address this limitation, state-of-the-art methods learn their models using labeled information in other domains to detect misinformation in the infodemic domain. The efficacy of these methods depends on their ability to mitigate both covariate shift (i.e., differences in feature distributions) and concept shift (i.e., differences in labeling patterns) between the infodemic domain and the domains from which they leverage labeled information. However, these methods focus on mitigating covariate shift but overlook concept shift, rendering them less effective for the task. In response, we theoretically show the necessity of tackling both covariate and concept shifts as well as how to operationalize each of them. Built on the theoretical analysis, we develop a novel misinformation detection method that addresses both covariate and concept shifts. Using real-world datasets, we conduct extensive empirical evaluations to demonstrate the superior performance of our method over state-of-the-art misinformation detection methods as well as prevalent domain adaptation methods that can be tailored to solve the misinformation detection task.
Authors: Benji Peng, Hanxuan Chen, Keyu Chen, Qian Niu, Ziqian Bi, Ming Liu, Pohsun Feng, Tianyang Wang, Lawrence K. Q. Yan, Yizhu Wen, Yichao Zhang, Caitlyn Heqi Yin, Xinyuan Song, Riyang Bao, Jiacheng Shi
Abstract: Large Language Models (LLMs) have transformed artificial intelligence by advancing natural language understanding and generation, enabling applications across fields beyond healthcare, software engineering, and conversational systems. Despite these advancements in the past few years, LLMs have shown considerable vulnerabilities, particularly to prompt injection and jailbreaking attacks. This review analyzes the state of research on these vulnerabilities and presents available defense strategies. We roughly categorize attack approaches into prompt-based, model-based, multimodal, and multilingual, covering techniques such as adversarial prompting, backdoor injections, and cross-modality exploits. We also review various defense mechanisms, including prompt filtering, transformation, alignment techniques, multi-agent defenses, and self-regulation, evaluating their strengths and shortcomings. We also discuss key metrics and benchmarks used to assess LLM safety and robustness, noting challenges like the quantification of attack success in interactive contexts and biases in existing datasets. Identifying current research gaps, we suggest future directions for resilient alignment strategies, advanced defenses against evolving attacks, automation of jailbreak detection, and consideration of ethical and societal impacts. This review emphasizes the need for continued research and cooperation within the AI community to enhance LLM security and ensure their safe deployment.
Authors: Yannis Montreuil, Shu Heng Yeo, Axel Carlier, Lai Xing Ng, Wei Tsang Ooi
Abstract: Large Language Models excel in generative tasks but exhibit inefficiencies in structured text selection, particularly in extractive question answering. This challenge is magnified in resource-constrained environments, where deploying multiple specialized models for different tasks is impractical. We propose a Learning-to-Defer framework that allocates queries to specialized experts, ensuring high-confidence predictions while optimizing computational efficiency. Our approach integrates a principled allocation strategy with theoretical guarantees on optimal deferral that balances performance and cost. Empirical evaluations on SQuADv1, SQuADv2, and TriviaQA demonstrate that our method enhances answer reliability while significantly reducing computational overhead, making it well-suited for scalable and efficient EQA deployment.
Authors: Talal Alrawajfeh, Joonas J\"alk\"o, Antti Honkela
Abstract: Differential privacy (DP) provides robust privacy guarantees for statistical inference, but this can lead to unreliable results and biases in downstream applications. While several noise-aware approaches have been proposed which integrate DP perturbation into the inference, they are limited to specific types of simple probabilistic models. In this work, we propose a novel method for noise-aware approximate Bayesian inference based on stochastic gradient variational inference which can also be applied to high-dimensional and non-conjugate models. We also propose a more accurate evaluation method for noise-aware posteriors. Empirically, our inference method has similar performance to existing methods in the domain where they are applicable. Outside this domain, we obtain accurate coverages on high-dimensional Bayesian linear regression and well-calibrated predictive probabilities on Bayesian logistic regression with the UCI Adult dataset.
Authors: Christoph Hertrich, Georg Loho
Abstract: Neural networks with piecewise linear activation functions, such as rectified linear units (ReLU) or maxout, are among the most fundamental models in modern machine learning. We make a step towards proving lower bounds on the size of such neural networks by linking their representative capabilities to the notion of the extension complexity $\mathrm{xc}(P)$ of a polytope $P$. This is a well-studied quantity in combinatorial optimization and polyhedral geometry describing the number of inequalities needed to model $P$ as a linear program. We show that $\mathrm{xc}(P)$ is a lower bound on the size of any monotone or input-convex neural network that solves the linear optimization problem over $P$. This implies exponential lower bounds on such neural networks for a variety of problems, including the polynomially solvable maximum weight matching problem. In an attempt to prove similar bounds also for general neural networks, we introduce the notion of virtual extension complexity $\mathrm{vxc}(P)$, which generalizes $\mathrm{xc}(P)$ and describes the number of inequalities needed to represent the linear optimization problem over $P$ as a difference of two linear programs. We prove that $\mathrm{vxc}(P)$ is a lower bound on the size of any neural network that optimizes over $P$. While it remains an open question to derive useful lower bounds on $\mathrm{vxc}(P)$, we argue that this quantity deserves to be studied independently from neural networks by proving that one can efficiently optimize over a polytope $P$ given a virtual extended formulation with small encoding size.
Authors: Ragib Amin Nihal, Benjamin Yen, Runwu Shi, Takeshi Ashizawa, Kazuhiro Nakadai
Abstract: Passive acoustic monitoring (PAM) systems generate continuous recordings spanning months, yet automated bioacoustic analysis of whale calls requires two separate annotation efforts: binary presence labels for classification and precise temporal boundaries for localization. A binary label for a multi-minute recording can be assigned in seconds, but timestamping every call within it requires hours of expert effort. Providing both is infeasible at operational scale. We present DSMIL-LocNet, a weakly supervised multiple instance learning (MIL) framework that performs both classification and temporal localization using only recording-level presence/absence labels. Our dual-stream architecture integrates spectral and temporal features to process recordings of 2--30 minutes without the temporal compression that degrades existing CNN methods on long inputs. On the AcousticTrends BlueFinLibrary, DSMIL-LocNet achieves F1 scores of 0.88--0.91 on recordings of 300--1800s, where fully supervised CNN baselines degrade to 0.19--0.64. It also provides temporal localization that these baselines cannot produce without frame-level annotation. Code: https://github.com/Ragib-Amin-Nihal/DSMIL-Loc
Authors: Puwei Lian, Yujun Cai, Songze Li, Bingkun Bao
Abstract: Diffusion models have achieved tremendous success in image generation, but they also raise significant concerns regarding privacy and copyright issues. Membership Inference Attacks (MIAs) are designed to ascertain whether specific data was utilized during a model's training phase. As current MIAs for diffusion models typically exploit the model's image prediction ability, we formalize them into a unified general paradigm that computes the membership score for membership identification. Under this paradigm, we empirically find that existing attacks overlook the inherent deficiency in how diffusion models process high-frequency information. Consequently, this deficiency leads to member data with more high-frequency content being misclassified as hold-out data, and hold-out data with less high-frequency content tends to be misclassified as member data. Moreover, we theoretically demonstrate that this deficiency reduces the membership advantage of attacks, thereby interfering with the effective discrimination of member data and hold-out data. Based on this insight, we propose a plug-and-play high-frequency filter module to mitigate the adverse effects of the deficiency, which can be seamlessly integrated into any attacks within the general paradigm without additional time costs. Extensive experiments corroborate that this module significantly improves the performance of baseline attacks across different datasets and models. Code is available at https://github.com/poetic2/FreMIA.
Authors: Ander Artola Velasco, Stratis Tsirtsis, Nastaran Okati, Manuel Gomez-Rodriguez
Abstract: State-of-the-art large language models require specialized hardware and substantial energy to operate. As a consequence, cloud-based services that provide access to large language models have become very popular. In these services, the price users pay for an output provided by a model depends on the number of tokens the model uses to generate it: they pay a fixed price per token. In this work, we show that this pricing mechanism creates a financial incentive for providers to strategize and misreport the (number of) tokens a model used to generate an output, and users cannot prove, or even know, whether a provider is overcharging them. However, we also show that, if an unfaithful provider is obliged to be transparent about the generative process used by the model, misreporting optimally without raising suspicion is hard. Nevertheless, as a proof-of-concept, we develop an efficient heuristic algorithm that allows providers to significantly overcharge users without raising suspicion. Crucially, we demonstrate that the cost of running the algorithm is lower than the additional revenue from overcharging users, highlighting the vulnerability of users under the current pay-per-token pricing mechanism. Further, we show that, to eliminate the financial incentive to strategize, a pricing mechanism must price tokens linearly on their character count. While this makes a provider's profit margin vary across tokens, we introduce a simple prescription under which the provider who adopts such an incentive-compatible pricing mechanism can maintain the average profit margin they had under the pay-per-token pricing mechanism. Along the way, to illustrate and complement our theoretical results, we conduct experiments with several large language models from the $\texttt{Llama}$, $\texttt{Gemma}$ and $\texttt{Ministral}$ families, and input prompts from the LMSYS Chatbot Arena platform.
Authors: Christian Marius Lillelund, Shi-ang Qi, Russell Greiner, Christian Fischer Pedersen
Abstract: The current state of evaluation in survival analysis is plagued by the persistent use of evaluation metrics in ways that are misaligned with the stated modeling objective. In addition, many such evaluations are based on censoring assumptions that are left implicit or unjustified. This means that the reported performance can be misleading and may fail to answer the scientific or modeling question the evaluation was intended to address. In this position paper, we critically examine evaluation practices in survival analysis and highlight how censoring makes evaluation fundamentally different from standard regression or classification. We place particular focus on concordance-based measures, such as the C-index, which we show are heavily overused in the literature. To help identify appropriate metrics, we propose a set of key desiderata and introduce a double-helix ladder, in which valid evaluation requires alignment between metric and modeling assumptions. Through controlled experiments, we show that violations of this alignment can lead to misleading model comparisons. We conclude by providing practical guidance on how to evaluate a survival model.
Authors: Haifeng Sun, Yu Xiong, Runze Wu, Kai Wang, Lan Zhang, Changjie Fan, Shaojie Tang, Xiang-Yang Li
Abstract: The burgeoning growth of the esports and multiplayer online gaming community has highlighted the critical importance of evaluating the Most Valuable Player (MVP). The establishment of an explainable and practical MVP evaluation method is very challenging. In our study, we specifically focus on play-by-play data, which records related events during the game, such as assists and points. We aim to address the challenges by introducing a new MVP evaluation framework, denoted as \oursys, which leverages Shapley values. This approach encompasses feature processing, win-loss model training, Shapley value allocation, and MVP ranking determination based on players' contributions. Additionally, we optimize our algorithm to align with expert voting results from the perspective of causality. Finally, we substantiated the efficacy of our method through validation using the NBA dataset and the Dunk City Dynasty dataset and implemented online deployment in the industry.
Authors: Weizhi Zhang, Xinyang Zhang, Chenwei Zhang, Liangwei Yang, Jingbo Shang, Zhepei Wei, Henry Peng Zou, Zijie Huang, Zhengyang Wang, Yifan Gao, Xiaoman Pan, Lian Xiong, Jingguo Liu, Philip S. Yu, Xian Li
Abstract: Large Language Model (LLM) empowered agents have recently emerged as advanced paradigms that exhibit impressive capabilities in a wide range of domains and tasks. Despite their potential, current LLM agents often adopt a one-size-fits-all approach, lacking the flexibility to respond to users' varying needs and preferences. This limitation motivates us to develop PersonaAgent, the first personalized LLM agent framework designed to address versatile personalization tasks. Specifically, PersonaAgent integrates two complementary components - a personalized memory module that includes episodic and semantic memory mechanisms; a personalized action module that enables the agent to perform tool actions tailored to the user. At the core, the persona (defined as unique system prompt for each user) functions as an intermediary: it leverages insights from personalized memory to control agent actions, while the outcomes of these actions in turn refine the memory. Based on the framework, we propose a test-time user-preference alignment strategy that simulate the latest n interactions to optimize the persona prompt, ensuring real-time user preference alignment through textual loss feedback between simulated and ground-truth responses. Experimental evaluations demonstrate that PersonaAgent significantly outperforms other baseline methods by not only personalizing the action space effectively but also scaling during test-time real-world applications. These results underscore the feasibility and potential of our approach in delivering tailored, dynamic user experiences.
Authors: Po Chen, Rujun Jiang, Peng Wang
Abstract: Despite its wide range of applications across various domains, the optimization foundations of deep matrix factorization (DMF) remain largely open. In this work, we aim to fill this gap by conducting a comprehensive study of the loss landscape of the regularized DMF problem. Toward this goal, we first provide a closed-form characterization of all critical points of the problem. Building on this, we establish precise conditions under which a critical point is a local minimizer, a global minimizer, a strict saddle point, or a non-strict saddle point. Leveraging these results, we derive a necessary and sufficient condition under which every critical point is either a local minimizer or a strict saddle point. This provides insights into why gradient-based methods almost always converge to a local minimizer of the regularized DMF problem. Finally, we conduct numerical experiments to visualize its loss landscape to support our theory.
Authors: Shravya Kanchi, Neal Mangaokar, Aravind Cheruvu, Sifat Muhammad Abdullah, Shirin Nilizadeh, Atul Prakash, Bimal Viswanath
Abstract: Machine learning-based supervised classifiers are widely used for security tasks, and their improvement has been largely focused on algorithmic advancements. We argue that data challenges that negatively impact the performance of these classifiers have received limited attention. We address the following research question: Can developments in Generative AI (GenAI) address these data challenges and improve classifier performance? We propose augmenting training datasets with synthetic data generated using GenAI techniques to improve classifier generalization. We evaluate this approach across 7 diverse security tasks using 6 state-of-the-art GenAI methods and introduce a novel GenAI scheme called Nimai that enables highly controlled data synthesis. We find that GenAI techniques can significantly improve the performance of security classifiers, achieving improvements of up to 32.6% even in severely data-constrained settings (only ~180 training samples). Furthermore, we demonstrate that GenAI can facilitate rapid adaptation to concept drift post-deployment, requiring minimal labeling in the adjustment process. Despite successes, our study finds that some GenAI schemes struggle to initialize (train and produce data) on certain security tasks. We also identify characteristics of specific tasks, such as noisy labels, overlapping class distributions, and sparse feature vectors, which hinder performance boost using GenAI. We believe that our study will drive the development of future GenAI tools designed for security tasks.
Authors: Antoni Kowalczuk, Dominik Hintersdorf, Lukas Struppek, Kristian Kersting, Adam Dziedzic, Franziska Boenisch
Abstract: Text-to-image diffusion models (DMs) have achieved remarkable success in image generation. However, concerns about data privacy and intellectual property remain due to their potential to inadvertently memorize and replicate training data. Recent mitigation efforts have focused on identifying and pruning weights responsible for triggering verbatim training data replication, based on the assumption that memorization can be localized. We challenge this assumption and demonstrate that, even after such pruning, small perturbations to the text embeddings of previously mitigated prompts can re-trigger data replication, revealing the fragility of such methods. Our further analysis then provides multiple indications that memorization is indeed \textit{not} inherently local: (1) replication triggers for memorized images are distributed throughout text embedding space; (2) embeddings yielding the same replicated image produce divergent model activations; and (3) different pruning methods identify inconsistent sets of memorization-related weights for the same image. Finally, we show that bypassing the locality assumption enables more robust mitigation through adversarial fine-tuning. These findings provide new insights into the fundamental nature of memorization in text-to-image DMs and inform the future development of more reliable mitigation methods against DM memorization.
Authors: Agnideep Aich, Ashit Baran Aich, Bruce Wade
Abstract: We study local linear convergence of gradient descent for finite-width feedforward networks under the squared empirical loss. Prior work shows that GD can remain confined to a Locally Quasi-Convex Region (LQCR) around initialization, but only gives a sublinear rate. We show that if the empirical Neural Tangent Kernel is positive at initialization, Lipschitz stable on the LQCR, and compatible with the LQCR radius, then the squared loss satisfies a local Polyak-{\L}ojasiewicz inequality with constant $\mu = \lambda_0 - L_\Theta r(\Rcal) > 0$. Combined with fixed-step iterate containment in the LQCR, imposed as a hypothesis in the linear-rate theorem, this yields linear convergence on the region. The LQCR supplies localization; fixed-step containment is imposed as a hypothesis in the linear-rate theorem; and the PL inequality comes from NTK conditioning under squared loss. The result is therefore a sufficient local condition, not a claim that this mechanism is necessary or unique for fast convergence. Empirically, we probe the theory through NTK spectral gap, parameter drift, empirical PL ratio, and suboptimality decay. On binary MNIST, the NTK remains positive, the PL ratio has a positive lower envelope, and the loss shows geometric decay on the stable regime. In a width ablation, the fixed-step width-$1024$ run leaves the local regime; reducing the step size lowers final drift from $1.870$ to $0.158$, restores the observed local-regime diagnostics, and yields the largest empirical PL-ratio lower envelope observed in the study. A CNN robustness check on a CIFAR-10 subset shows the PL-ratio envelope remains positive across three seeds, with a positive lower envelope across all three seeds on the stable regime.
Authors: Darinka Dentcheva, Xiangyu Tian
Abstract: We develop a new classification framework based on the theory of coherent risk measures and systemic risk. The proposed approach is suitable for multi-class problems when the data is noisy, scarce (relative to the dimension of the problem), and the labeling might be unreliable. In the first part of our paper, we provide the foundation of the use of systemic risk models and show how to apply it in the context of linear and kernel-based multi-class problems. More advanced formulation via a system-theoretic approach with non-linear aggregation is proposed, which leads to a two-stage stochastic programming problem. A risk-averse regularized decomposition method is designed to solve the problem. We use a popular multi-class method as a benchmark in the performance analysis of the proposed classification methods. We illustrate our ideas by proposing several generalization of that method by the use of coherent measures of risk. The viability of the proposed risk-averse methods are supported theoretically and numerically. Additionally, we demonstrate that the application of systemic risk measures facilitates enforcing fairness in classification. Analysis and experiments regarding the fairness of the proposed models are carefully conducted. For all methods, our numerical experiments demonstrate that they are robust in the presence of unreliable training data and perform better on unknown data than the methods minimizing expected classification errors. Furthermore, the performance improves when the number of classes increases.
Authors: Jiawei Shan, Zhifeng Chen, Yiming Dong, Yazhen Wang, Jiwei Zhao
Abstract: Semi-supervised learning (SSL) arises in practice when labeled data are scarce or expensive to obtain, while large quantities of unlabeled data are readily available. With the growing adoption of machine learning techniques, it has become increasingly feasible to generate multiple predicted labels using a variety of models and algorithms, including deep learning, large language models, and generative AI. In this paper, we propose a novel approach that safely and adaptively aggregates multiple black-box predictions of uncertain quality for both inference and prediction tasks. Our method provides two key guarantees: (i) it never performs worse than using the labeled data alone, regardless of the quality of the predictions; and (ii) if any one of the predictions (without knowing which one) perfectly fits the ground truth, the algorithm adaptively exploits this to achieve either a faster convergence rate or the semiparametric efficiency bound. We demonstrate the effectiveness of the proposed algorithm through small-scale simulations and two real-data analyses with distinct scientific goals. A user-friendly R package, sada, is provided to facilitate practical implementation.
Authors: Jinyeop Song, Jeff Gore, Max Kleiman-Weiner
Abstract: As language model (LM) agents become increasingly capable and adopted in real-world applications, there is a growing need for scalable evaluation frameworks beyond costly, manually designed benchmarks. We propose information-theoretic evaluation based on empowerment, an information-theoretic measure of an agent's influence on future states through its actions. To handle the unique challenges of text-based environments, we introduce EELMA (Estimating Empowerment of Language Model Agents), an algorithm for approximating effective empowerment from multi-turn text interactions. We demonstrate EELMA on textual games and realistic web and tool-use environments, showing that empowerment strongly correlates with average task performance. We further analyze how empowerment varies across models, environment complexity, and agent configurations, and show that high-empowerment states and actions often mark pivotal moments for general capabilities. These results establish empowerment as a goal-agnostic metric that complements task-success measures for LM-agent evaluation.
Authors: Yating Liu, Yeo Jin Jung, Zixuan Wu, So Won Jeong, Claire Donnat
Abstract: Conformal prediction provides distribution-free prediction sets with finite-sample conditional guarantees. We build upon the RKHS-based framework of Gibbs et al. (2023), which leverages families of covariate shifts to provide approximate conditional conformal prediction intervals, an approach with strong theoretical promise, but with prohibitive computational cost. To bridge this gap, we develop a stable and efficient algorithm that computes the full solution path of the regularized RKHS conformal optimization problem, at essentially the same cost as a single kernel quantile fit. Our path-tracing framework simultaneously tunes hyperparameters, providing smoothness control and data-adaptive calibration. To extend the method to high-dimensional settings, we further integrate our approach with low-rank latent embeddings that capture conditional validity in a data-driven latent space. Empirically, our method provides reliable conditional coverage across a variety of modern black-box predictors, improving the interval length of Gibbs et al. (2023) by 30%, while achieving a 40-fold speedup.
Authors: Taeyoung Kim, Jimin Lee, Myungkyu Koo, Dongyoung Kim, Kyungmin Lee, Changyeon Kim, Younggyo Seo, Jinwoo Shin
Abstract: Vision-Language-Action (VLA) models have shown strong capabilities in robot manipulation by leveraging rich representations from pre-trained Vision-Language Models (VLMs). However, their representations arguably remain suboptimal, lacking sensitivity to robotic signals such as control actions and proprioceptive information. To address the issue, we introduce Robot State-aware Contrastive Loss (RS-CL), a simple and effective representation regularization for VLA models, designed to bridge the gap between VLM representations and robotic signals. In particular, RS-CL aligns the representations more closely with the robot's proprioceptive states by using relative distances between the states as soft supervision. Complementing the original action prediction objective, RS-CL enhances control-relevant representation learning, while being lightweight and fully compatible with standard VLA training pipelines. Our empirical results demonstrate that RS-CL substantially improves the performance of state-of-the-art VLA models; it pushes the prior art to 69.7% achieving the state-of-the-art performance on the RoboCasa-Kitchen benchmark, and boosts success rates from 45.0% to 58.3% on challenging real-robot manipulation tasks.
Authors: Andrea Wynn, Metod Jazbec, Charith Peris, Rinat Khaziev, Anqi Liu, Daniel Khashabi, Eric Nalisnick
Abstract: Large language models (LLMs) can be influenced by harmful or irrelevant context, which can significantly harm model performance on downstream tasks. This motivates principled designs in which LLM systems include built-in mechanisms to guard against such "garbage in, garbage out" scenarios. We propose a novel approach to limit the degree to which harmful context can degrade model performance. First, we define a baseline "safe" behavior for the model -- the model's performance given no context at all (zero-shot). Next, we apply distribution-free risk control (DFRC) to control the extent to which the user-provided context can decay performance below this safe zero-shot baseline. We achieve this by leveraging dynamic early exit prediction, ignoring later attention heads that attend the most to the unsafe inputs. Finally, we propose modifications to DFRC that allow it to both control risk for harmful inputs \textit{and} leverage performance and efficiency gains on helpful inputs. We present both theoretical and empirical results across 9 tasks spanning in-context learning and open-ended question answering, showing that our approach can effectively control risk for harmful context and simultaneously achieve substantial computational efficiency gains with helpful context.
Authors: Austin Feng, Andreas Varvarigos, Ioannis Panitsas, Daniela Fernandez, Jinbiao Wei, Yuwei Guo, Jialin Chen, Ali Maatouk, Leandros Tassiulas, Rex Ying
Abstract: Modern enterprises generate vast streams of time series metrics when monitoring complex systems, known as observability data. Unlike conventional time series from domains such as climate, observability data are zero-inflated, highly stochastic, and exhibit minimal temporal structure. Despite their importance, observability datasets remain underrepresented in public benchmarks due to proprietary restrictions and privacy concerns. Existing datasets are often anonymized and normalized, removing scale information and limiting their use for tasks such as anomaly detection, root cause analysis, and multi-modal reasoning. To address this gap, we introduce TelecomTS, a large-scale observability dataset derived from a 5G telecommunications network. TelecomTS features heterogeneous, de-anonymized covariates with explicit absolute scale information and provides a diverse suite of downstream tasks, including anomaly detection, root cause analysis, and multi-modal question-answering. Benchmarking state-of-the-art time series, language, reasoning, and multi-modal foundation models reveals that existing approaches struggle with the abrupt, noisy, and high-variance dynamics characteristic of observability data. Our experiments further underscore the importance of preserving covariates' absolute scale, emphasizing the need for foundation time series models that natively leverage scale information for practical real-world observability applications. The code is available at: https://github.com/Ali-maatouk/TelecomTS.
Authors: Tassilo Schwarz, Cai Dieball, Constantin Kogler, Renaud Lambiotte, Arnaud Doucet, Alja\v{z} Godec, George Deligiannidis
Abstract: Diffusion models are central to generative modeling and have been adapted to graphs by diffusing adjacency matrix representations. The challenge of having up to $n!$ such representations for graphs with $n$ nodes is only partially mitigated by using permutation-equivariant learning architectures. Despite their computational efficiency, existing graph diffusion models struggle to distinguish certain graph families and their spectra, unless graph data are augmented with ad hoc features. This shortcoming stems from enforcing the inductive bias within the learning architecture. In this work, we leverage random matrix theory to analytically extract the spectral properties of the diffusion process, allowing us to push most of the inductive bias from the architecture into the dynamics. Building on this, we introduce the Dyson Diffusion Model, which employs Dyson's Brownian motion to capture the spectral dynamics of an Ornstein-Uhlenbeck process on the adjacency matrix. Furthermore, conditioned on the spectral dynamics, we formulate a Lie group diffusion, appropriately modeling the remaining degrees of freedom. Strikingly, the resulting learning problem becomes permutation invariant at the Lie algebra level. We demonstrate that the Dyson Diffusion Model learns graph spectra accurately and outperforms existing graph diffusion models.
Authors: Henry D. Smith, Nathaniel L. Diamant, Brian L. Trippe
Abstract: Generative models frequently suffer miscalibration, wherein statistics of the sampling distribution, such as the fraction of generations in a given class, deviate from desired values. We frame calibration as a constrained optimization problem and seek the closest model in Kullback-Leibler divergence satisfying a calibration constraint. To address the intractability of imposing these constraints exactly, we introduce two surrogate objectives for fine-tuning: (1) the relax loss, which replaces the constraint with a miscalibration penalty, and (2) the reward loss, which converts calibration into a reward fine-tuning problem. We demonstrate that these approaches substantially reduce calibration error across hundreds of simultaneous constraints and models with up to nine billion parameters, spanning applications in protein design, image generation, and language modeling.
Authors: Yannis Montreuil, Letian Yu, Axel Carlier, Lai Xing Ng, Wei Tsang Ooi
Abstract: Learning-to-Defer (L2D) enables hybrid decision-making by routing inputs either to a predictor or to external experts. While promising, L2D is highly vulnerable to adversarial perturbations, which can not only flip predictions but also manipulate deferral decisions. Prior robustness analyses focus solely on two-stage settings, leaving open the end-to-end (one-stage) case where predictor and allocation are trained jointly. We introduce the first framework for adversarial robustness in one-stage L2D, covering both classification and regression. Our approach formalizes attacks, proposes cost-sensitive adversarial surrogate losses, and establishes theoretical guarantees including $\mathcal{H}$, $(\mathcal{R }, \mathcal{F})$, and Bayes consistency. Experiments on benchmark datasets confirm that our methods improve robustness against untargeted and targeted attacks while preserving clean performance.
Authors: Chaiwon Kim, Jongyeong Lee, Min-hwan Oh
Abstract: We study the decoupled multi-armed bandit problem, where the learner separately selects one arm for exploration and one, possibly different, arm for exploitation at each round. In this setting, the loss of the explored arm is observed but not incurred, whereas the loss of the exploited arm is incurred without being observed. We propose an efficient Follow-the-Perturbed-Leader (FTPL) policy that achieves Best-of-Both-Worlds (BOBW) guarantee with constant regret in the stochastic regime and optimal $O(\sqrt{KT})$ regret in the adversarial regime. A key feature of our method is that it completely avoids both the convex optimization required by prior BOBW policies and the resampling procedures typically used in FTPL bandit policies. This allows FTPL to fully realize its computational efficiency advantages, leading to substantial reductions in computational cost. We empirically confirm that our policy not only improves the runtime but also demonstrates superior regret performance in both regimes.
Authors: Henrique Assump\c{c}\~ao, Diego Ferreira, Leandro Campos, Fabricio Murai
Abstract: We introduce CodeEvolve, an open-source framework that couples large language models with island-based evolutionary search for end-to-end algorithmic discovery. CodeEvolve integrates inspiration-based crossover, meta-prompting, and depth-based refinement on top of a CVT-MAP-Elites archive and a weighted LLM ensemble to generate optimized solutions for complex problems. On the AlphaEvolve benchmark suite, CodeEvolve matches or surpasses the reported AlphaEvolve results on 5 of 9 problems and, under matched conditions, outperforms the open-source frameworks OpenEvolve and ShinkaEvolve on 6 of 9. With the open-weight Qwen3-Coder-30B backbone, it surpasses the reported AlphaEvolve score on both CirclePackingSquare instances at roughly an order of magnitude lower cost than a frontier closed-source ensemble, and remains competitive with EoH on heuristic-design tasks without retuning. Ablations show that the interaction between CodeEvolve's components, rather than any single operator, drives these results. We release the framework, experimental data, and practical hyperparameter guidelines at https://github.com/inter-co/science-codeevolve.
Authors: Ritik Sareen, Akram Youssry, Alberto Peruzzo
Abstract: State preparation is a cornerstone of quantum technologies, underpinning applications in computation, communication, and sensing. Its importance becomes even more pronounced in non-Markovian open quantum systems, where environmental memory and model uncertainties pose significant challenges to achieving high-fidelity control. Invariant-based inverse engineering provides a principled framework for synthesizing analytic control fields, yet existing parameterizations often lead to experimentally infeasible, singular pulses and are limited to simplified noise models such as those of Lindblad form. Here, we introduce a generalized invariant-based protocol for finite-dimensional state preparation under arbitrary noise conditions. We transform the finite-dimensional control problem into the equivalent problem for a single-qubit, by restricting the dynamics to a designed SU(2) subspace. The control protocol then proceeds in two-stages: first, we construct a family of bounded pulses that achieve perfect state preparation in a closed system; second, we identify the optimal member of this family that minimizes the effect of noise. The framework accommodates both (i) characterized noise, enabling noise-aware control synthesis, and (ii) uncharacterized noise, where a noise-agnostic variant preserves robustness without requiring a master-equation description. Numerical simulations demonstrate high-fidelity state preparation across diverse targets while producing smooth, hardware-feasible control fields. This singularity-free framework extends invariant-based control to realistic open-system regimes, providing a versatile route toward robust quantum state engineering on NISQ hardware and other platforms exhibiting non-Markovian dynamics.
Authors: Wei Wu, Xiaomeng Fan, Yuwei Wu, Zhi Gao, Pengxiang Li, Yunde Jia, Mehrtash Harandi
Abstract: Modality alignment is critical for vision-language models (VLMs) to effectively integrate information across modalities. However, existing methods extract hierarchical features from text while representing each image with a single feature, leading to asymmetric and suboptimal alignment. To address this, we propose Alignment across Trees, a method that constructs and aligns tree-like hierarchical features for both image and text modalities. Specifically, we introduce a semantic-aware visual feature extraction framework that applies a cross-attention mechanism to visual class tokens from intermediate Transformer layers, guided by textual cues to extract visual features with coarse-to-fine semantics. We then embed the feature trees of the two modalities into hyperbolic manifolds with distinct curvatures to effectively model their hierarchical structures. To align across the heterogeneous hyperbolic manifolds with different curvatures, we formulate a KL distance measure between distributions on heterogeneous manifolds, and learn an intermediate manifold for manifold alignment by minimizing the distance. We prove the existence and uniqueness of the optimal intermediate manifold. Experiments on taxonomic open-set classification tasks across multiple image datasets demonstrate that our method consistently outperforms strong baselines under few-shot and cross-domain settings.
Authors: Tom Sprunck, Marcelo Pereyra, Tobias Liaudat
Abstract: Modern imaging techniques heavily rely on Bayesian statistical models to address difficult image reconstruction and restoration tasks. This paper addresses the objective evaluation of such models in settings where ground truth is unavailable, with a focus on model selection and misspecification diagnosis. Existing unsupervised model evaluation methods are often unsuitable for computational imaging due to their high computational cost and incompatibility with modern image priors defined implicitly via machine learning models. We herein propose a general methodology for unsupervised model selection and misspecification detection in Bayesian imaging sciences, based on a novel combination of Bayesian cross-validation and data fission, a randomized measurement splitting technique. The approach is compatible with any Bayesian imaging sampler, including diffusion and plug-and-play samplers. We demonstrate the methodology through experiments involving various scoring rules and types of model misspecification, where we achieve excellent selection and detection accuracy with a low computational cost.
Authors: Daisuke Yasui, Toshitaka Matsuki, Hiroshi Sato
Abstract: Convolutional Neural Networks (CNNs) pre-trained on large-scale datasets such as ImageNet are widely used as feature extractors to construct high-accuracy classification models from scarce data for specific tasks. In such scenarios, fine-tuning the pre-trained CNN is difficult due to data scarcity, necessitating the use of fixed weights. However, when the weights are kept fixed, many filters that do not contribute to the target task remain in the model, leading to unnecessary redundancy and reduced efficiency. Therefore, effective methods are needed to reduce model size by pruning filters that are unnecessary for inference. To address this, approaches utilizing Layer-wise Relevance Propagation (LRP) have been proposed. LRP quantifies the contribution of each filter to the inference result, enabling the pruning of filters with low relevance. However, existing LRP-based pruning methods have been observed to cause cascading accuracy degradation. In this study, we introduce an accuracy-aware pruning control mechanism for existing LRP-based filter pruning methods, which suppresses cascading accuracy degradation by dynamically adjusting the pruning rate and the pruning order using the harmonic mean of class accuracy, and compresses the pre-trained model while preserving task-specific performance in a small-data environment. We demonstrate that this control mechanism effectively mitigates cascading accuracy degradation and achieves higher classification accuracy compared to existing LRP-based pruning methods, improving the class-averaged area under the accuracy-pruning-rate curve (AUC) of VGG16 by approximately 15\% over conventional LRP-based approaches.
Authors: Bar{\i}\c{s} Ata, Wouter van Eekelen, Yuan Zhong
Abstract: We consider a discrete-time formulation for a class of high-dimensional stochastic joint replenishment problems. First, we approximate the problem by a continuous-time impulse control problem. Exploiting connections among the impulse control problem, backward stochastic differential equations (BSDEs) with jumps, and the stochastic target problem, we develop a novel, simulation-based computational method that relies on deep neural networks to solve the impulse control problem. Based on that solution, we propose an implementable inventory control policy for the original (discrete-time) stochastic joint replenishment problem, and test it against the best available benchmarks in a series of test problems. For the problems studied thus far, our method matches or beats the best benchmark we could find, and it is computationally feasible up to at least 50 dimensions -- that is, 50 stock-keeping units (SKUs).
Authors: Jennifer Rosina Andersson, Zheng Zhao
Abstract: This paper is concerned with differentiable resampling in the context of sequential Monte Carlo (e.g., particle filtering). Drawing on reparametrisation, we propose a new resampling method that is informative and instantly differentiable, based on a training-free diffusion model surrogate. We theoretically prove that our diffusion resampling method provides a consistent resampling distribution, and we show empirically that it outperforms the state-of-the-art differentiable resampling methods on multiple filtering and parameter estimation benchmarks. Finally, we show that it achieves competitive end-to-end performance when used in learning a complex dynamics-decoder model with high-dimensional image observations.
Authors: Raymond Khazoum, Daniela Fernandes, Aleksandr Krylov, Qin Li, Stephane Deny
Abstract: Mental rotation -- the ability to compare objects seen from different viewpoints -- is a fundamental example of mental simulation and spatial world modeling in humans. Here we propose a mechanistic model of human mental rotation, leveraging recent advances in deep, equivariant, and neuro-symbolic learning. Our model consists of three stacked components: (1) an equivariant neural encoder, producing 3D spatial representations of objects from images, (2) a neuro-symbolic object encoder, deriving symbolic objects descriptions from these spatial representations, and (3) a neural decision agent, comparing these symbolic descriptions to prescribe rotation simulations in 3D latent space via a recurrent pathway. Our model design is guided by the existing experimental literature on mental rotation, which we complemented with experiments in VR where participants could at times manipulate the objects to compare. Our model captures well the performance, response times and behavior of participants in our and others' experiments, and through ablation studies we demonstrate the necessity of each component. Our work adds to a recent collection of deep neural models of human spatial reasoning, further demonstrating the potency of integrating deep, equivariant, and symbolic representations to model the human mind.
Authors: Santiago Acevedo, Alessandro Laio, Marco Baroni
Abstract: We study how syntactic and semantic information is encoded in inner layer representations of Large Language Models (LLMs), focusing on the very large DeepSeek-V3. We find that, by averaging hidden-representation vectors of sentences sharing syntactic structure or meaning, we obtain vectors that capture a significant proportion of the syntactic and semantic information contained in the representations. In particular, subtracting these syntactic and semantic ``centroids'' from sentence vectors strongly affects their similarity with syntactically and semantically matched sentences, respectively, suggesting that syntax and semantics are, at least partially, linearly encoded. We also find that the cross-layer encoding profiles of syntax and semantics are different, and that the two signals can to some extent be decoupled, suggesting differential encoding of these two types of linguistic information in LLM representations.
Authors: Yihan Hong, Huaiyuan Yao, Bolin Shen, Wanpeng Xu, Hua Wei, Yushun Dong
Abstract: Rubric-based text evaluation increasingly uses large language models (LLMs) as scalable judges, but aligning frozen black-box models with human scoring standards remains challenging. We formulate this challenge as a criteria-transfer problem: the goal is not merely to prompt an LLM to assign a score, but to transfer human rubric intent into a stable, auditable, and human-aligned scoring protocol. We identify three recurring failure modes in LLM-based rubric scoring: rubric execution drift, unverifiable score attribution, and human-scale misalignment. To address these failure modes, we introduce Rulers, a three-stage inference-time framework for reliable, evidence-grounded rubric-based text evaluation. Rulers first converts a human rubric into a locked task-level specification, then executes the specification with structured checklist decisions, typed evidence grounding, and extractive quote verification when applicable, and finally applies post-hoc calibration to align model-derived signals with human score boundaries. Across four rubric-governed benchmarks covering essay scoring, summarization assessment, EFL writing evaluation, and structured-input text generation, Rulers achieves stronger human-score agreement in most evaluated settings across multiple frozen backbone models. Further analyses show that Rulers better matches empirical human score distributions, improves stability under semantically equivalent rubric perturbations, and benefits from each of its three components. These results suggest that reliable LLM judging requires fixed criteria, traceable evidence, and calibrated score interpretation rather than prompt phrasing alone. Our code is available at https://anonymous.4open.science/r/Rulers_0525-3328.
Authors: Amir Ali Farzin, Yuen-Man Pun, Philipp Braun, Tyler Summers, Iman Shames
Abstract: We consider max-min and min-max problems with objective functions that are possibly non-smooth, submodular with respect to the minimiser and concave with respect to the maximiser. We investigate the performance of a zeroth-order method applied to this problem. The method is based on the subgradient of the Lov\'asz extension of the objective function with respect to the minimiser and based on Gaussian smoothing to estimate the smoothed function gradient with respect to the maximiser. In expectation sense, we prove the convergence of the algorithm to an $\epsilon$-saddle point in the offline case. Moreover, we show that, in the expectation sense, in the online setting, the algorithm achieves $O(\sqrt{N\bar{P}_N})$ online duality gap, where $N$ is the number of iterations and $\bar{P}_N$ is the path length of the sequence of optimal decisions. The complexity analysis and hyperparameter selection are presented for all the cases. The theoretical results are illustrated via numerical examples.
Authors: Liangze Jiang, Zachary Shinnick, Anton van den Hengel, Hemanth Saratchandran, Damien Teney
Abstract: Pretraining language models directly on web-scale corpora is the de facto paradigm. We study an alternative where the model is initially exposed to abstract structured data to ease the subsequent acquisition of rich semantic knowledge, much like humans learning simple logic and mathematics before higher reasoning. We focus on procedural data, generated by formal languages and other simple algorithms, as such abstract data. We first diagnose the algorithmic skills that different forms of procedural data can improve, often significantly. For example, the accuracy of context recall (Needle-in-a-haystack) jumps from 10 to 98% when a model is pretrained on Dyck sequences (balanced brackets). Second, we study how these gains are reflected in pretraining larger models (up to 1.3B). We find that front-loading as little as 0.1 to 0.3% procedural data significantly outperforms standard pretraining on natural language, code, and informal mathematics (C4, CodeParrot, and DeepMind-Math datasets). Notably, this also enables the models to reach the same loss value with only 55/67/86% of the original data and thus a comparable reduction in FLOPs. Third, we explore the mechanisms behind the benefits and find that procedural pretraining instills non-trivial structure in both attention and MLP layers. The former is particularly important for structured domains (e.g. code), and the latter for language. Finally, we lay a path for combining multiple forms of procedural data. Our results show that procedural pretraining is a simple, lightweight means of improving performance and accelerating language model pretraining, ultimately suggesting the promise of disentangling knowledge acquisition from reasoning in LLMs.
Authors: Kiran Tomlinson, Tobias Schnabel, Adith Swaminathan, Jennifer Neville
Abstract: Inference-time scaling via chain-of-thought (CoT) reasoning is a major driver of state-of-the-art LLM performance, but it comes with substantial latency and compute costs. We address a fundamental theoretical question: how many reasoning tokens are required to solve a problem as input size grows? By extending the bounded attention prefix oracle (BAPO) model--an abstraction of LLMs that quantifies the information flow required to solve a task--we prove lower bounds on the CoT tokens required for three canonical BAPO-hard tasks: binary majority, triplet matching, and graph reachability. We show that each requires $\Omega(n)$ reasoning tokens when the input size is $n$. We complement these results with matching or near-matching upper bounds via explicit constructions. Finally, our experiments with frontier reasoning models show approximately linear reasoning token scaling on these tasks and failures when constrained to smaller reasoning budgets, consistent with our theoretical lower bounds. Together, our results identify fundamental bottlenecks in inference-time compute through CoT and offer a principled tool for analyzing optimal reasoning length.
Authors: Zihan Li, Yan Hao Ling, Jonathan Scarlett, Warut Suksompong
Abstract: We introduce a problem of fairly allocating indivisible goods (items) in which the agents' valuations cannot be observed directly, but instead can only be accessed via noisy queries. In the two-agent setting with Gaussian noise and bounded valuations, we derive upper and lower bounds on the required number of queries for finding an envy-free allocation in terms of the number of items, $m$, and the negative-envy of the optimal allocation, $\Delta$. In particular, when $\Delta$ is not too small (namely, $\Delta \gg m^{1/4}$), we establish that the optimal number of queries scales as $\frac{\sqrt m }{(\Delta / m)^2} = \frac{m^{2.5}}{\Delta^2}$ up to logarithmic factors. Our upper bound is based on non-adaptive queries and a simple thresholding-based allocation algorithm that runs in polynomial time, while our lower bound holds even under adaptive queries and arbitrary computation time.
Authors: Joseph Paillard, Angel Reyero Lobo, Denis A. Engemann, Bertrand Thirion
Abstract: Feature-importance methods show promise in transforming machine learning models from predictive engines into tools for scientific discovery. However, due to data sampling and algorithmic stochasticity, expressive models can be unstable, leading to inaccurate variable importance estimates and undermining their utility in critical biomedical applications. Although ensembling offers a solution, deciding whether to explain a single ensemble model or aggregate individual model explanations is difficult due to the nonlinearity of importance measures and remains largely understudied. Our theoretical analysis, developed under assumptions accommodating complex state-of-the-art ML models, reveals that this choice is primarily driven by the model's excess risk. In contrast to prior literature, we show that ensembling at the model level provides more accurate variable-importance estimates, particularly for expressive models, by reducing this leading error term. We validate these findings on classical benchmarks and a large-scale proteomic study from the UK Biobank.
Authors: Le-Hung Hoang, Quang-Trung Luu, Dinh Thai Hoang, Diep N. Nguyen, Van-Dinh Nguyen
Abstract: Stacked intelligent metasurfaces (SIMs) have recently emerged as a powerful wave-domain technology that enables multi-stage manipulation of electromagnetic signals through multilayer programmable architectures. While SIMs offer unprecedented degrees of freedom for enhancing physical-layer security, their extremely large number of meta-atoms leads to a high-dimensional and strongly coupled optimization space, making conventional design approaches inefficient and difficult to scale. Moreover, existing deep reinforcement learning (DRL) techniques suffer from slow convergence and performance degradation in dynamic wireless environments with imperfect knowledge of passive eavesdroppers. To address these challenges, we propose a hybrid quantum proximal policy optimization (QPPO) framework for SIM-assisted secure communications that jointly optimizes transmit power allocation and SIM phase shifts to maximize the average secrecy rate under power and quality-of-service constraints. Specifically, a parameterized quantum circuit is embedded into the actor network, forming a hybrid classical-quantum policy architecture that enhances policy representation capability and exploration efficiency in high-dimensional continuous action spaces. Extensive simulations demonstrate that the proposed Q-PPO scheme consistently outperforms DRL baselines, achieving approximately 15% higher secrecy rates and 30% faster convergence under imperfect eavesdropper channel state information. These results establish Q-PPO as a powerful optimization paradigm for SIM-enabled secure wireless networks.
Authors: Samuele Marro, Jialin Yu, Emanuele La Malfa, Oishi Deb, Jiawei Li, Yibo Yang, Ebey Abraham, Sunando Sengupta, Eric Sommerlade, Michael Wooldridge, Philip Torr
Abstract: As frontier Large Language Models (LLMs) increasingly saturate new benchmarks shortly after they are published, benchmarking itself is at a juncture: if frontier models keep improving, it will become increasingly hard for humans to generate discriminative tasks, provide accurate ground-truth answers, or evaluate complex solutions. If benchmarking becomes infeasible, our ability to measure any progress in AI is at stake. We refer to this scenario as the post-comprehension regime. In this work, we propose Critique-Resilient Benchmarking, an adversarial framework designed to compare models even when full human understanding is infeasible. Our technique relies on the notion of critique-resilient correctness: an answer is deemed correct if no adversary has convincingly proved otherwise. Unlike standard benchmarking, humans serve as bounded verifiers and focus on localized claims, which preserves evaluation integrity beyond full comprehension of the task. Using an itemized bipartite Bradley-Terry model, we jointly rank LLMs by their ability to solve challenging tasks and to generate difficult yet solvable questions. We showcase the effectiveness of our method in the mathematical domain across eight frontier LLMs, showing that the resulting scores are stable and correlate with external capability measures. Our framework reformulates benchmarking as an adversarial generation-evaluation game in which humans serve as final adjudicators.
Authors: Nicola\"i Gouraud, C\^ome Cattin, Thomas Pl\'e, Olivier Adjoua, Louis Lagard\`ere, Jean-Philip Piquemal
Abstract: Following our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non-conservative (NC) forces to further accelerate atomistic molecular dynamics simulations using foundation neural network models such as FeNNix-Bio1. There, a dual-level reversible reference system propagator algorithm (RESPA) formalism couples a target accurate conservative potential to a simplified distilled representation optimized for the production of non-conservative forces. Despite being non-conservative, the distilled architecture is designed to enforce key physical priors, such as equivariance under rotation and cancellation of atomic force components. These choices facilitate the distillation process and therefore improve drastically the robustness of simulation, significantly limiting abnormal discrepancies between the two models, thus achieving excellent agreement with the forces data. Overall, the DMTS-NC scheme is found to be more stable and efficient than its conservative counterpart with additional speedups reaching 15-30% over DMTS. Requiring no fine-tuning steps, it is easier to implement and can be pushed to the limit of the systems physical resonances to maintain accuracy while providing maximum efficiency. We obtain additional speedup by combining hydrogen mass repartitioning (HMR), High Hydrogen Friction (HHF) to further extended the largest timestep up to 10fs of our schemes while conserving stability and accuracy. As for DMTS, DMTS-NC is applicable to any neural network potential and can be applied to approaches that are computationally heavier than FeNNix-Bio1. We show a proof of principle applying the approach to the distillation of MACE-OFF23 with consequent speedups ranging from 3.66 to 5.64 compared to single timestep.
Authors: Xiaoze Liu, Ruowang Zhang, Weichen Yu, Siheng Xiong, Liu He, Feijie Wu, Hoin Jung, Matt Fredrikson, Xiaoqian Wang, Jing Gao
Abstract: Multi-Agent Systems (MAS) powered by Large Language Models have unlocked advanced collaborative reasoning, yet they remain bottlenecked by discrete text communication, which imposes runtime overhead and information quantization loss. While latent state transfer offers an alternative, existing approaches either assume homogeneous sender--receiver architectures or rely on pair-specific learned translators, limiting scalability across diverse model families with disjoint manifolds. We reconceptualize the visual interface of Vision-Language Models (VLMs), trained for natural images, as a continuous communication channel between heterogeneous agents, and instantiate this idea as the \textbf{Vision Wormhole}: a Universal Visual Codec maps reasoning traces into a shared continuous reference space and injects them into the receiver's visual pathway, yielding cross-architecture latent state transfer without per-pair translators. The framework adopts a hub-and-spoke topology that reduces alignment complexity from $O(N^2)$ to $O(N)$, and is trained by label-free teacher--student distillation against the text channel, requiring no parallel hidden-state supervision. Extensive experiments across heterogeneous VLM families (Qwen-VL, Gemma, SmolVLM2, LFM2.5-VL) and nine reasoning benchmarks show that the Vision Wormhole reduces end-to-end wall-clock time across most evaluated settings and yields positive macro-average $\Delta$-accuracy.
Authors: Mengjie Qian, Guangzhi Sun, Mark J. F. Gales, Kate M. Knill
Abstract: Large language models (LLMs) are increasingly applied as automatic evaluators for natural language generation assessment often using pairwise comparative judgements. Existing approaches typically rely on single judges or aggregate multiple judges assuming equal reliability. In practice, LLM judges vary substantially in performance across tasks and evaluation aspects, and their judgment probabilities may be biased and inconsistent. Furthermore, human-labelled supervision for judge calibration may be unavailable. We first empirically demonstrate that inconsistencies in LLM comparison probabilities exist and show that it limits the effectiveness of direct probability-based ranking. To address this, we study the LLM-asa-jury setting and propose BT-sigma, a judge-aware extension of the Bradley-Terry model that introduces a discriminator parameter for each judge to jointly infer item rankings and judge reliability from pairwise comparisons alone. Experiments on benchmark NLG evaluation datasets show that BT-sigma consistently outperforms averaging-based aggregation methods, and that the learned discriminators strongly correlate with independent measures of the cycle consistency of LLM judgments. Further analysis reveals that BT-sigma can be interpreted as an unsupervised calibration mechanism that improves aggregation by modelling judge reliability.
Authors: Ziyi Yang, Zitong Tian, Yinjun Jia, Tianyi Zhang, Jiqing Zheng, Hao Wang, Yubu Su, Juncai He, Lei Liu, Yanyan Lan
Abstract: D-peptide binders targeting L-proteins have promising therapeutic potential. Despite rapid advances in machine learning-based target-conditioned peptide design, generating D-peptide binders remains largely unexplored. In this work, we show that by injecting axial features to $E(3)$-equivariant (polar) vector features, it is feasible to achieve cross-chirality generalization from homo-chiral (L--L) training data to hetero-chiral (D--L) design tasks. By implementing this method within a latent diffusion model, we achieved D-peptide binder design that not only outperforms existing tools in \textit{in silico} benchmarks, but also demonstrates efficacy in wet-lab validation. To our knowledge, our approach represents the first wet-lab validated generative AI for the \textit{de novo} design of D-peptide binders, offering new perspectives on handling chirality in protein design. Codes are available at https://github.com/YZY010418/PepMirror .
Authors: Pengfei Zhang, Tianxin Xie, Minghao Yang, Li Liu
Abstract: REPresentation Alignment (REPA) improves the training of generative flow models by aligning intermediate hidden states with pretrained teacher features, but its effectiveness in token-conditioned audio Flow Matching critically depends on the choice of supervised layers, which is typically made heuristically based on the depth. In this work, we introduce Attribution-Guided REPresentation Alignment (AG-REPA), a novel causal layer selection strategy for representation alignment in audio Flow Matching. Firstly, we find that layers that best store semantic/acoustic information (high teacher-space similarity) are not necessarily the layers that contribute most to the velocity field that drives generation, and we call it Store-Contribute Dissociation (SCD). To turn this insight into an actionable training guidance, we propose a forward-only gate ablation (FoG-A) that quantifies each layer's causal contribution via the induced change in the predicted velocity field, enabling sparse layer selection and adaptive weighting for alignment. Across unified speech and general-audio training (LibriSpeech + AudioSet) under different token-conditioning topologies, AG-REPA consistently outperforms REPA baselines. Overall, our results show that alignment is most effective when applied to the causally dominant layers that drive the velocity field, rather than to layers that are representationally rich but functionally passive.
Authors: Siddharth Boppana, Annabel Ma, Max Loeffler, Raphael Sarfati, Eric Bigelow, Atticus Geiger, Owen Lewis, Jack Merullo
Abstract: We provide evidence of performative chain-of-thought (CoT) in reasoning models, where a model becomes strongly confident in its final answer, but continues generating tokens without revealing its internal belief. Our analysis compares activation probing, early forced answering, and a CoT monitor across two large models (DeepSeek-R1 671B & GPT-OSS 120B) and find task difficulty-specific differences: The model's final answer is decodable from activations far earlier in CoT than a monitor is able to say, especially for easy recall-based MMLU questions. We contrast this with genuine reasoning in difficult multihop GPQA-Diamond questions. Despite this, inflection points (e.g., backtracking, 'aha' moments) occur almost exclusively in responses where probes show large belief shifts, suggesting these behaviors track genuine uncertainty rather than learned "reasoning theater." Finally, probe-guided early exit reduces tokens by up to 80% on MMLU and 30% on GPQA-Diamond with similar accuracy, positioning attention probing as an efficient tool for detecting performative reasoning and enabling adaptive computation.
Authors: Jun Yin, Peng Huo, Bangguo Zhu, Hao Yan, Senzhang Wang, Shirui Pan, Chengqi Zhang
Abstract: In recent advances, to enable a fully data-driven learning paradigm on relational databases (RDB), relational deep learning (RDL) is proposed to structure the RDB as a heterogeneous entity graph and adopt the graph neural network (GNN) as the predictive model. However, existing RDL methods neglect the imbalance problem of relational data in RDBs and risk under-representing the minority entities, leading to an unusable model in practice. In this work, we investigate, for the first time, class imbalance problem in RDB entity classification and design the relation-centric minority synthetic over-sampling GNN (Rel-MOSS), in order to fill a critical void in the current literature. Specifically, to mitigate the issue of minority-related information being submerged by majority counterparts, we design the relation-wise gating controller to modulate neighborhood messages from each individual relation type. Based on the relational-gated representations, we further propose the relation-guided minority synthesizer for over-sampling, which integrates the entity relational signatures to maintain relational consistency. Extensive experiments on 12 entity classification datasets provide compelling evidence for the superiority of Rel-MOSS, yielding an average improvement of up to 2.46% and 4.00% in terms of Balanced Accuracy and G-Mean, compared with SOTA RDL methods and classic methods for handling class imbalance.
Authors: Yannis Montreuil, Le\"ina Montreuil, Axel Carlier, Lai Xing Ng, Wei Tsang Ooi
Abstract: Learning-to-Defer routes each input to the expert that minimizes expected cost, but it assumes that the information available to every expert is fixed at decision time. Many modern systems violate this assumption: after selecting an expert, one may also choose what additional information that expert should receive, such as retrieved documents, tool outputs, or escalation context. We study this problem and call it Learning-to-Defer with advice. We show that a broad family of natural separated surrogates, which learn routing and advice with distinct heads, is inconsistent even in the smallest non-trivial setting. We then introduce an augmented surrogate that operates on the composite expert--advice action space and prove an $\mathcal{H}$-consistency guarantee together with an excess-risk transfer bound, yielding recovery of the Bayes-optimal policy in the limit. Experiments on tabular, language, and multi-modal tasks show that the resulting method improves over standard Learning-to-Defer while adapting its advice-acquisition behavior to the cost regime; a synthetic benchmark confirms the failure mode predicted for separated surrogates.
Authors: Hongyi Pan, Gorkem Durak, Halil Ertugrul Aktas, Andrea M. Bejar, Baver Tutun, Emre Uysal, Ezgi Bulbul, Mehmet Fatih Dogan, Berrin Erok, Berna Akkus Yildirim, Sukru Mehmet Erturk, Ulas Bagci
Abstract: Publicly available full-field digital mammography (FFDM) datasets remain limited in size, clinical annotations, and vendor diversity, hindering the development of robust models. We introduce LUMINA, a curated, multi-vendor FFDM dataset that explicitly encodes acquisition energy and vendor metadata to capture clinically relevant appearance variations often overlooked in existing benchmarks. This dataset contains 1824 images from 468 patients (960 benign, 864 malignant), with pathology-confirmed labels, BI-RADS assessments, and breast-density annotations. LUMINA spans six acquisition systems and includes both high- and low-energy imaging styles, enabling systematic analysis of vendor- and energy-induced domain shifts. To address these variations, we propose a foreground-only pixel-space alignment method (''energy harmonization'') that maps images to a low-energy reference while preserving lesion morphology. We benchmark CNN and transformer models on three clinically relevant tasks: diagnosis (benign vs. malignant), BI-RADS classification, and density estimation. Two-view models consistently outperform single-view models. EfficientNet-B0 achieves an AUC of 93.54% for diagnosis, while Swin-T achieves the best macro-AUC of 89.43% for density prediction. Harmonization improves performance across architectures and produces more localized Grad-CAM responses. Overall, LUMINA provides (1) a vendor-diverse benchmark and (2) a model-agnostic harmonization framework for reliable and deployable mammography AI.
Authors: Jun Liu, Pu Zhao, Zhenglun Kong, Xuan Shen, Peiyan Dong, Fan Yang, Lin Cui, Hao Tang, Geng Yuan, Wei Niu, Wenbin Zhang, Xue Lin, Gaowen Liu, Yanzhi Wang, Dong Huang
Abstract: Embodied robotic systems increasingly rely on large language model (LLM)-based agents to support high-level reasoning, planning, and decision-making during interactions with the environment. However, invoking LLM reasoning introduces substantial computational latency and resource overhead, which can interrupt action execution and reduce system reliability. Excessive reasoning may delay actions, while insufficient reasoning often leads to incorrect decisions and task failures. This raises a fundamental question for embodied agents: when should the agent reason, and when should it act? In this work, we propose RARRL (Resource-Aware Reasoning via Reinforcement Learning), a hierarchical framework for resource-aware orchestration of embodied agents. Rather than learning low-level control policies, RARRL learns a high-level orchestration policy that operates at the agent's decision-making layer. This policy enables the agent to adaptively determine whether to invoke reasoning, which reasoning role to employ, and how much computational budget to allocate based on current observations, execution history, and remaining resources. Extensive experiments, including evaluations with empirical latency profiles derived from the ALFRED benchmark, show that RARRL consistently improves task success rates while reducing execution latency and enhancing robustness compared with fixed or heuristic reasoning strategies. These results demonstrate that adaptive reasoning control is essential for building reliable and efficient embodied robotic agents.
Authors: Xiao Feng, Bo Han, Zhanke Zhou, Jiaqi Fan, Jiangchao Yao, Ka Ho Li, Dahai Yu, Michael Kwok-Po Ng
Abstract: Reinforcement learning (RL) shows promise for enhancing LLM agentic reasoning, yet sparse terminal rewards hinder fine-grained optimization. Process reward modeling offers an alternative but incurs high computational costs, reward hacking risks, and annotation bottlenecks. We introduce RewardFlow, a lightweight method for estimating state-level rewards in agentic reasoning. By constructing state graphs that capture the intrinsic topological structure of trajectories, RewardFlow performs topology-aware propagation to estimate each state's contribution to success, yielding principled, annotation-free dense rewards. Used for RL optimization, RewardFlow substantially outperforms prior baselines across four agentic benchmarks: +6.2% average success rate on text-based tasks, +29.7% on visual reasoning over the strongest baseline across three model scales, and +10% accuracy on DeepResearch, with superior robustness and training efficiency. The implementation of RewardFlow is publicly available at https://github.com/tmlr-group/RewardFlow.
Authors: S. David Mis, Maarten V. de Hoop
Abstract: We study the ill-posed problem of recovering a probability measure flow from finitely many moving localized sensors using a Bayes Hilbert framework. Relative to a fixed reference probability measure, a probability law is represented by its centered log-ratio coordinates, so that an evolving law becomes a path in a Hilbert space of functions. For sufficiently regular Bayes Hilbert paths, we construct a canonical minimum-energy transport realization of the path by solving a weighted Neumann problem at each time, yielding an intrinsic transport form on tangent directions. We then formulate an inverse problem directly on Bayes Hilbert path space. Linearization of an observation operator yields an observability form, and recoverability is governed by its interaction with the transport geometry through a joint transport--observability form. In the ambient infinite-dimensional setting, we develop a regularized variational theory and identify limitations of localized sensing: mobile sensors can make the joint form injective, but they do not in general yield a coercive stability estimate on the full state space. This obstruction leads naturally to finite-dimensional Bayes Hilbert reductions. There the transport form becomes a kinetic tensor and the linearized observations become reduced sensing matrices, so recoverability can be expressed through explicit Gramian conditions. We show that localized bump sensors detect every fixed reduced direction, that finitely many suitably placed static sensors yield uniform reduced observability, and there exist path-dependent sensor trajectories such that even a single moving sensor can recover the reduced path. Finally, we show that these reduced recovery results lift to approximate ambient recovery for paths that are well approximated by the chosen finite-dimensional subspaces, yielding stable reconstruction up to projection error.
Authors: Yurui Chang, Yiran Wu, Qingyun Wu, Lu Lin
Abstract: LLM agents increasingly rely on memory mechanisms to reuse knowledge from past problem-solving experiences. However, existing methods typically construct memory for a single agent and reuse it with the same underlying model, tightly coupling stored knowledge to model-specific reasoning styles. In heterogeneous deployments, where agents may be instantiated with backbone models of different sizes, architectures, or specializations, this raises a key question: can a single memory system be shared across agents with different backbone models? We find that naive cross-model memory transfer can degrade performance, because stored memories often entangle task-relevant knowledge with model-specific biases. To address this challenge, we propose MemCollab, a collaborative memory framework that builds shared cross-model memory by contrasting reasoning trajectories generated by different model-based agents on the same task. Through this contrastive process, MemCollab distills abstract reasoning constraints that capture shared task-level invariants while suppressing model-specific artifacts. We further introduce a task-aware retrieval mechanism that conditions memory access on task category, ensuring that only relevant constraints are retrieved at inference time. Experiments on mathematical reasoning and code generation benchmarks show that MemCollab consistently improves both accuracy and inference-time efficiency across diverse agents, including settings with different model families. These results demonstrate that collaboratively constructed cross-model memory can serve as a shared reasoning resource for heterogeneous LLM-based agents.
Authors: Lingjiao Chen, Chi Zhang, Yeye He, Ion Stoica, Matei Zaharia, James Zou
Abstract: Developers and consumers increasingly choose reasoning models (RMs) based on their listed API prices. However, how accurately do these prices reflect actual inference costs? We conduct the first systematic study of this question, evaluating 8 frontier RMs across 12 diverse tasks covering competition math, science QA, code generation, and multi-domain agents. We uncover the pricing reversal phenomenon: in 32% of model-pair comparisons, the model with a lower listed price actually incurs a higher total cost, with reversal magnitude reaching up to 28x. For example, Gemini 3 Flash's listed price is 80% cheaper than GPT-5.4's, yet its actual cost across all tasks is 38% higher. We build a formal cost attribution framework based on Shapley value, and leverage it to trace the dominating contributors to vast heterogeneity in thinking token consumption and number of interaction turns: on the same query, one model may use 900% more thinking tokens than another, or 10x more turns of environment interactions. We further show that per-query cost prediction is fundamentally difficult: repeated runs of the same query yield thinking token variation up to 9.7x, establishing an irreducible noise floor for any predictor. Thus, we propose cost distribution prediction as an open challenge. Our findings demonstrate that listed API pricing is an unreliable proxy for actual cost, calling for cost-aware model selection and transparent per-request cost monitoring.
Authors: Se Yoon Lee, Jae Kwang Kim
Abstract: Obtaining high-quality labels is costly, whereas unlabeled covariates are often abundant, motivating semi-supervised inference methods with reliable uncertainty quantification. Prediction-powered inference (PPI) leverages a machine-learning predictor trained on a small labeled sample to improve efficiency, but it can lose efficiency under model misspecification and suffer from coverage distortions due to label reuse. We introduce Machine-Learning-Assisted Generalized Entropy Calibration (MEC), a cross-fitted, calibration-weighted variant of PPI. MEC improves efficiency by reweighting labeled samples to better align with the target population, using a principled calibration framework based on Bregman projections. This yields robustness to affine transformations of the predictor and relaxes requirements for validity by replacing conditions on raw prediction error with weaker projection-error conditions. As a result, MEC attains the semiparametric efficiency bound under weaker assumptions than existing PPI variants. Across simulations and a real-data application, MEC achieves near-nominal coverage and tighter confidence intervals than CF-PPI and vanilla PPI.
Authors: Yannis Montreuil, Axel Carlier, Lai Xing Ng, Wei Tsang Ooi
Abstract: A learning-to-defer (L2D) system decides, for each input, whether to predict on its own or to hand it to one of several available experts. The very well established recipe trains classifier and router jointly by treating the $K$ classes and $J$ experts as competing actions in one shared $(K{+}J)$-action geometry. Subsequent work has proposed a series of incremental fixes within this geometry; we show that each still suffers, to varying severity, from an optimization-level pathology (target distortion, gradient amplification, winner-take-all starvation, set-mass collapse, or class-expert coupling) even under statistical consistency. We step outside the augmented-action family entirely and propose a decoupled surrogate: a softmax classifier head and an independent sigmoid head per expert, mirroring the two natural objects of the problem. We show that per-sample updates are then coordinatewise and the class-expert Hessian block is identically zero, and prove an excess-risk bound with calibration constant $\max\{2\sqrt{2},\sqrt{2J/\lambda}\}$ -- to our knowledge the first multi-expert L2D guarantee whose constant does not grow with the expert pool when the per-expert weight is held fixed. On controlled synthetic studies and on CIFAR-10, CIFAR-10H, and Covertype, it is the only method in our comparison that remains stable as the expert pool grows, preserves rare specialists, and improves over a standalone classifier on every real-data benchmark.
Authors: Dorival Le\~ao, Alberto Ohashi, Simone Scotti, Adolfo M. D da Silva
Abstract: This paper studies continuous-time stochastic control problems whose controlled states are fully non-Markovian and depend on unknown model parameters. Such problems arise naturally in path-dependent stochastic differential equations, rough-volatility hedging, and systems driven by fractional Brownian motion. Building on the discrete skeleton approach developed in earlier work, we propose a Monte Carlo learning methodology for the associated embedded backward dynamic programming equation. Our main contribution is twofold. First, we construct explicit dominating training laws and Radon--Nikodym weights for several representative classes of non-Markovian controlled systems. This yields an off-model training architecture in which a fixed synthetic dataset is generated under a reference law, while the dynamic programming operators associated with a target model are recovered by importance sampling. Second, we use this structure to design an adaptive update mechanism under parametric model uncertainty, so that repeated recalibration can be performed by reweighting the same training sample rather than regenerating new trajectories. For fixed parameters, we establish non-asymptotic error bounds for the approximation of the embedded dynamic programming equation via deep neural networks. For adaptive learning, we derive quantitative estimates that separate Monte Carlo approximation error from model-risk error. Numerical experiments illustrate both the off-model training mechanism and the adaptive importance-sampling update in structured linear-quadratic examples.
Authors: Seok-Jin Kim, Kaizheng Wang
Abstract: We study the problem of estimating the effect function for a continuous treatment, which maps each treatment value to a population-averaged outcome. A central challenge in this setting is confounding: treatment assignment often depends on covariates, creating selection bias that makes direct regression of the response on treatment unreliable. To address this issue, we propose a two-stage kernel ridge regression method. In the first stage, we learn a model for the response as a function of both treatment and covariates; in the second stage, we use this model to construct pseudo-outcomes that correct for distribution shift, and then fit a second model to estimate the treatment effect. Although the response varies with both treatment and covariates, the induced effect function obtained by averaging over covariates is typically much simpler, and our estimator adapts to this structure. Our optimal learning bounds are achieved without estimating the conditional treatment density, thereby bypassing a major bottleneck in existing methods. Furthermore, we introduce a fully data-driven model selection procedure that achieves provable adaptivity to both the unknown degree of overlap and the spectral decay of the underlying kernel.
Authors: Jiaqi Wang, Haoge Deng, Ting Pan, Yang Liu, Chengyuan Wang, Fan Zhang, Yonggang Qi, Xinlong Wang
Abstract: Uniform Discrete Diffusion Model (UDM) has recently emerged as a promising paradigm for discrete generative modeling; however, its integration with reinforcement learning remains largely unexplored. We observe that naively applying GRPO to UDM leads to training instability and marginal performance gains. To address this, we propose UDM-GRPO, the first framework to integrate UDM with RL. Our method is guided by two key insights: (i) treating the final clean sample as the action provides more accurate and stable optimization signals; and (ii) reconstructing trajectories via the diffusion forward process better aligns probability paths with the pretraining distribution. Additionally, we introduce two strategies, Reduced-Step and CFG-Free, to further improve training efficiency. UDM-GRPO significantly improves base model performance across multiple T2I tasks. Notably, GenEval accuracy improves from $69\%$ to $96\%$ and PickScore increases from $20.46$ to $23.81$, achieving state-of-the-art performance in both continuous and discrete settings. On the OCR benchmark, accuracy rises from $8\%$ to $57\%$, further validating the generalization ability of our method. Code is available at https://github.com/Yovecent/UDM-GRPO.
Authors: Neemesh Yadav, Palakorn Achananuparp, Jing Jiang, Ee-Peng Lim
Abstract: We introduce DialToM, an annotated Theory of Mind (ToM) benchmark built from naturalistic human-human dialogues using a multiple-choice evaluation framework. Concurrent with recent work showing a gap between explicit mental-state inference and applied ToM in synthetic settings~\cite{gu2024simpletom}, we establish a stricter \emph{State-Driven Diagnostic Probe} in which models must forecast state-consistent dialogue trajectories solely from isolated mental-state profiles without dialogue context. Our evaluation reveals a systematic reasoning asymmetry -- LLMs excel at inferring mental states (Literal ToM) but struggle to leverage them for social forecasting (Functional ToM). Crucially, a domain expert achieves 100\% accuracy on this task, proving its validity and establishing a stark human-AI capability gap. Further, a teacher-student reasoning injection probe shows that Gemini 3 Pro -- which establishes the leading baseline -- possesses robust Functional ToM capabilities for context-free forecasting that are transferable to weaker models. DialToM, its evaluation code, and dataset are publicly available at https://github.com/Stealth-py/DialToM.
Authors: Chakshu Gupta, Theodore J. LaGrow
Abstract: Symbolic regression aims to recover closed-form expressions from numerical data, but in differentiable symbolic regression the recovered expression depends not only on the grammar but also on the fixed architecture through which variables are routed during training. This is relevant to signal-processing settings in which closed-form models and interpretable nonlinear structure are useful. This architecture-specific effect has rarely been isolated directly, because existing comparisons often vary architecture together with operator family, grammar, or search procedure. Three depth-3 architectures are compared across twenty-four operator--shape--leaf combinations, holding operator family, grammar, and training protocol fixed as far as possible while varying the variable-routing architecture. Recovery changes from $0/64$ to $64/64$ trials on the same target under an architecture-plus-native-training-protocol comparison. The best architecture on one target is the worst on another, and trees with two equal-depth subtrees fail in every configuration tested ($0/3{,}776$). As a proof-of-concept mitigation, a small architecture set is trained and the hardened expression with the lowest held-out RMSE is selected. On the jointly-run subset, this improves recovery from $34.4\%$ for the only architecture present in all three configurations to $50.1\%$. On a Shockley diode target, the validation selector recovers cases missed by that baseline architecture, which by itself recovers $0/32$ seeds. Since the jointly-run subset contains only three configurations, the selector result is evidence that validation-based architecture selection is promising, not a complete benchmark. These results support treating architecture as a measurable design variable that should be reported, stress-tested, and selected using held-out validation rather than fixed a priori.
Authors: Ocean Monjur, Shahriar Kabir Nahin, Anshuman Chhabra
Abstract: Large Language Models (LLMs) now exhibit remarkable reasoning capabilities through test-time compute scaling (TTS), with impressive performance across math and coding benchmarks. In parallel, research in model compression has developed pruning methods that seek to remove redundant/detrimental parameters without sacrificing task performance. The intersection of these two research advancements lays the foundation for our work. Specific to reasoning LLMs, prior work has shown that structured pruning (methods which remove entire set of layer blocks), significantly degrades TTS reasoning performance. However, in this work, we revisit this assumption and investigate whether unstructured pruning (methods that carefully remove only certain redundant/detrimental weights) exhibits similar limitations. Surprisingly, our extensive experiments across four reasoning benchmarks on two reasoning LLMs: s1.1-7B and Qwen3-8B, consistently show that unstructured pruning augments TTS performance compared to structured pruning, and at times can even outperform the unpruned full-weight LLMs. Furthermore, we also empirically study the impact of different layer-wise sparsity allocation strategies, which are an important parametric choice for instantiating these unstructured methods. These findings challenge the conventional notion that pruning always reduces TTS performance and in fact, suggest that carefully undertaken pruning can retain TTS effectiveness.
Authors: Dianyu Liu, Chuan Qin, Xi Chen, Xiaohan Li, Wenxi Xu, Yuyang Wang, Xin Chen, Yuanchun Zhou, Hengshu Zhu
Abstract: AI-for-Science (AI4Science) is increasingly transforming scientific discovery by embedding machine learning models into prediction, simulation, and hypothesis generation workflows across domains. However, the effectiveness of these models is fundamentally constrained by the AI-readiness of scientific data, for which no scalable and systematic evaluation mechanism currently exists. In this work, we propose SciHorizon-DataEVA, a novel agentic system to scalable AI-readiness evaluation of heterogeneous scientific data. At the evaluation-criteria level, we introduce the Sci-TQA2 principles, which organize AI-readiness into four complementary dimensions: Governance Trustworthiness, Data Quality, AI Compatibility, and Scientific Adaptability. Each dimension is decomposed into measurable atomic elements that enable fine-grained and executable assessment. To operationalize these principles at scale, we develop Sci-TQA2-Eval, a hierarchical multi-agent evaluation approach orchestrated through a directed, cyclic workflow. Our Sci-TQA2-Eval dynamically constructs dataset-aware evaluation specifications by combining lightweight dataset profiling, applicability-aware metric activation, and knowledge-augmented planning grounded in domain constraints and dataset-paper signals. These specifications are executed through an adaptive, tool-centric evaluation mechanism with built-in verification and self-correction, enabling scalable and reliable assessment across heterogeneous scientific data. Extensive experiments on scientific datasets spanning multiple domains demonstrate the effectiveness and generality of SciHorizon-DataEVA for principled AI-readiness evaluation.
Authors: Chung-Hsiang Lo, Lu Li, Diji Yang, Tianyu Zhang, Yunkai Zhang, Yoshua Bengio, Yi Zhang
Abstract: In the LLM era, many symbolic and structured problems are presented to models through 1D text serialization. Yet some such problems are natively two-dimensional: their relevant relations, such as row--column correspondence or spatial adjacency, are defined by position in a 2D layout rather than by sequential order. This raises a representational question: does preserving the same symbolic entries in a 1D sequence also preserve the relational structure needed for computation? We study this issue through the lens of serialization friction: the representational mismatch in which the same underlying task instances and entries are still present, but relations that depend on layout become implicit under 1D serialization. The study uses a controlled synthetic testbed of three tasks: matrix transpose, Conway's Game of Life, and LU decomposition. In each task, the same instances are presented either as 1D text serialization or as their native 2D layout rendered as an image. Across this testbed, 1D serialization degrades more sharply as task size grows, and errors under serialization exhibit spatially structured patterns, suggesting that this presentation choice is consequential within our testbed. To further interpret these results, we add supplementary analyses that include a within-visual probe and an additional comparison of the two input presentations under the mixed-training transpose setting. These findings suggest that, for layout-defined tasks, reducing inputs to 1D serialization is not a neutral choice of representation.
Authors: Athanasios Koukosias, Vasileios Tzanidakis, Sotiris Athanasiou, Kostas Kolomvatsos
Abstract: Accurate forecasting of battery health indicators, including remaining capacity and lifetime, is of paramount importance for ensuring the reliability, safety, and operational efficiency of applications such as electric vehicles and large scale energy storage infrastructures. The result of the forecasting can be adopted to build an advanced monitoring mechanism for continuous checking batteries' health status to assist in the efficient real-time management of numerous applications. This research investigates the development and implementation of a Deep Learning (DL) model for the prediction of the future state and performance of industrial electrochemical energy storage systems. To address this challenge, we propose a dedicated computational framework that integrates advanced neural network architectures with large-scale training datasets, enabling precise modeling of batteries degradation dynamics and operational trends. The proposed approach provides a decision support mechanism for the optimal management of batteries facilitating both predictive maintenance and the efficient allocation of energy resources. Our findings highlight the potential of DL-based predictive modeling to significantly contribute to the advancement of sustainable and intelligent energy management systems.
Authors: Yin Jun Phua
Abstract: Inductive Logic Programming (ILP) learns interpretable logical rules from data. Existing methods are transductive: their learned parameters are bound to specific predicates and require retraining for each new task. We introduce Neural Rule Inducer (NRI), a pretrained model for zero-shot rule induction. Rather than encoding literal identities, NRI represents literals using domain-agnostic statistical properties such as class-conditional rates, entropy, and co-occurrence, which generalize across variable identities and counts without retraining. The model consists of a statistical encoder and a parallel slot-based decoder. Parallel decoding preserves the permutation invariance of logical disjunction; an autoregressive decoder would instead impose an arbitrary clause order. Product T-norm relaxation makes rule execution differentiable, allowing end-to-end training on prediction accuracy alone. We evaluate NRI on rule recovery, robustness to label noise and spurious correlations, and zero-shot transfer to real-world benchmarks, and we believe this work opens up the possibility of foundation models for symbolic reasoning. Code and the reference checkpoint are available at https://github.com/phuayj/neural-rule-inducer.
Authors: Nong Minh Hieu, Antoine Ledent
Abstract: Contrastive Representation Learning (CRL) has achieved strong empirical success in multiple machine learning disciplines, yet its theoretical sample complexity remains poorly understood. Existing analyses usually assume that input tuples are identically and independently distributed, an assumption violated in most practical settings where contrastive tuples are constructed from a finite pool of labeled data, inducing dependencies among tuples. While one recent work analyzed this learning setting using U-Statistics to estimate the population risk, the techniques used therein require the risk of each class to concentrate uniformly, making excess risk bounds scale in the order of $\rho_{\min}^{-{1}/{2}}$ where $\rho_{\min}$ denotes the probability of the rarest class. Such a dependency can be overly pessimistic in the extreme multiclass settings where there are many tail classes which contribute minimally to the overall population risk. Our contributions are two-fold. Firstly, we improve upon the previous work and prove a bound with a sample complexity of the same order as the number of classes $R$, regardless of the distribution over classes. Furthermore, we formulate a different estimator that captures the concentration of the risk \textit{across classes}, enabling sharper bounds in extreme multi-class learning scenarios, especially where class distributions are long-tailed. Under mild assumptions on the class distributions, the resulting sample complexity is $\mathcal{{O}}(k)$ where $k$ is the number of samples per tuple.
Authors: Julian Rodemann, Alexander Marquard, Thomas Augustin, Michele Caprio
Abstract: Approximate Bayesian inference typically revolves around computing the posterior parameter distribution. In practice, however, the main object of interest is often a model's predictions rather than its parameters. In this work, we propose to bypass the parameter posterior and focus directly on approximating the posterior predictive distribution. We achieve this by drawing inspiration from self-training within self-supervised and semi-supervised learning. Essentially, we quantify a Bayesian model's predictive uncertainty by refitting on self-predicted data. The idea is strikingly simple: If a model assigns high likelihood to self-predicted data, these predictions are of low uncertainty, and vice versa. This yields a deterministic, sampling-free approximation of the posterior predictive. The modular structure of our Self-Supervised Laplace Approximation (SSLA) further allows us to plug in different prior specifications, enabling classical Bayesian sensitivity (w.r.t. prior choice) analysis. In order to bypass expensive refitting, we further introduce an approximate version of SSLA, called ASSLA. We study (A)SSLA both theoretically and empirically in regression models ranging from Bayesian linear models to Bayesian neural networks. Across a wide array of regression tasks with simulated and real-world datasets, our methods outperform classical Laplace approximations in predictive calibration while remaining computationally efficient.
Authors: Dang Hoang Duy, Yannis Montreuil, Maxime Meyer, Axel Carlier, Lai Xing Ng, Wei Tsang Ooi
Abstract: Learning-to-Defer (L2D) methods route each query either to a predictive model or to external experts. While existing work studies this problem in batch settings, real-world deployments require handling streaming data, changing expert availability, and shifting expert distribution. We introduce the first online L2D algorithm for multiclass classification with bandit feedback and a dynamically varying pool of experts. Our method achieves regret guarantees of $O((n+n_e)T^{2/3})$ in general and $O((n+n_e)\sqrt{T})$ under a low-noise condition, where $T$ is the time horizon, $n$ is the number of labels, and $n_e$ is the number of distinct experts observed across rounds. The analysis builds on novel $\mathcal{H}$-consistency bounds for the online framework, combined with first-order methods for online convex optimization. Experiments on synthetic and real-world datasets demonstrate that our approach effectively extends standard Learning-to-Defer to settings with varying expert availability and reliability.
Authors: Tara Bogavelli, Gabrielle Gauthier Melan\c{c}on, Katrina Stankiewicz, Oluwanifemi Bamgbose, Fanny Riols, Hoang H. Nguyen, Raghav Mehndiratta, Lindsay Devon Brin, Joseph Marinier, Hari Subramani, Anil Madamala, Sridhar Krishna Nemala, Srinivas Sunkara
Abstract: Voice agents, artificial intelligence systems that conduct spoken conversations to complete tasks, are increasingly deployed across enterprise applications. However, no existing benchmark jointly addresses two core evaluation challenges: generating realistic simulated conversations, and measuring quality across the full scope of voice-specific failure modes. We present EVA-Bench, an end-to-end evaluation framework that addresses both. On the simulation side, EVA-Bench orchestrates bot-to-bot audio conversations over dynamic multi-turn dialogues, with automatic simulation validation that detects user simulator error and appropriately regenerates conversations before scoring. On the measurement side, EVA-Bench introduces two composite metrics: EVA-A (Accuracy), capturing task completion, faithfulness, and audio-level speech fidelity; and EVA-X (Experience), capturing conversation progression, spoken conciseness, and turn-taking timing. Both metrics apply to all major agent architectures, enabling direct cross-architecture comparison. EVA-Bench includes 213 scenarios across three enterprise domains, a controlled perturbation suite for accent and noise robustness, and pass@1, pass@k, pass^k measurements that distinguish peak from reliable capability. Across 12 systems spanning all three architectures, we find: (1) no system simultaneously exceeds 0.5 on both EVA-A pass@1 and EVA-X pass@1; (2) peak and reliable performance diverge substantially (median pass@k--pass^k gap of 0.44 on EVA-A); and (3) accent and noise perturbations expose substantial robustness gaps, with effects varying across architectures, systems, and metrics (mean $\Delta$ up to 0.314). We release the full framework, evaluation suite, and benchmark data under an open-source license.
Authors: Alvaro Lopez Pellicer, Plamen Angelov, Marwan Bukhari, Yi Li, Eduardo Soares, Jemma Kerns
Abstract: While interpretable prototype networks offer compelling case-based reasoning for clinical diagnostics, their raw continuous outputs lack the semantic structure required for medical documentation. Bridging this gap via standard Retrieval-Augmented Generation (RAG) routinely triggers ``retrieval sycophancy,'' where Large Language Models (LLMs) hallucinate post-hoc rationalizations to align with visual predictions. We introduce ProtoMedAgent, a framework that formalizes multimodal clinical reporting as an iterative, zero-gradient test-time optimization problem over a strict neuro-symbolic bottleneck. Operating on a frozen prototype backbone, we distill latent visual and tabular features into a discrete semantic memory. Online generation is strictly constrained by exact set-theoretic differentials and a reflective Scribe-Critic loop, mathematically precluding unsupported narrative claims. To safely bound data disclosure, we introduce a semantic privacy gate governed by $k$-anonymity and $\ell$-diversity. Evaluated on a 4,160-patient clinical cohort, ProtoMedAgent achieves 91.2% Comparison Set Faithfulness where it fundamentally outperforms standard RAG (46.2%). ProtoMedAgent additionally leverages a binding $\ell$-diversity phase transition to systematically reduce artifact-level membership inference risks by an absolute 9.8%.
Authors: Itamar Levine, Yair Weiss
Abstract: The creativity of diffusion models refers to their ability to generate highly realistic images that are different from their training data. Creativity is somewhat surprising since it is known that if the denoiser used in the diffusion model is the Bayes optimal denoiser for a given training set, then the model will simply copy the training samples. In this paper we present empirical and theoretical results that suggest that creativity in diffusion models is due to an interaction between the denoiser architecture and the target distribution. Theoretically, we give explicit forms for the distribution of generated samples as a function of the target distribution and the denoiser architecture for three different denoiser architectures (linear, polynomial, bottleneck). Empirically, we show that small changes in the popular UNET denoiser architecture leads to very different forms of creativity, and these small changes often yield samples that are highly nonrealistic. Taken together, our results show that diffusion models will only be successful if the inductive bias of the denoiser architecture is in strong alignment with the true target distribution.
Authors: Chenglei Yu, Chuanrui Wang, Bangyan Liao, Tailin Wu
Abstract: Single-cell trajectory inference from destructive time-course snapshots is fundamentally ill-posed: neither cross-time cell correspondences nor continuous trajectories are observed, so the snapshot distributions alone do not uniquely determine the underlying dynamics. Existing optimal transport and flow-based methods typically couple cells by Euclidean proximity at observed clock times, which can misalign trajectories when development is asynchronous and cells sampled at the same experimental time occupy different latent pseudotime stages. We propose PACE, a trajectory inference framework that recovers geometry-consistent continuous transport dynamics from destructive time-course snapshots through three coupled components. First, PACE constructs a state- and time-dependent anisotropic Riemannian metric that assigns low transport cost along locally supported tangent directions while penalizing normal velocity components. Second, it alternates between refining cross-time couplings under the induced path-action cost and fitting endpoint-preserving neural bridges between adjacent snapshots. Third, it distills the learned bridge dynamics into a global continuous-time velocity field over cellular states. Across seven controlled and biological datasets covering nine held-out reconstruction experiments, PACE achieves the strongest overall reconstruction performance, reducing MMD, Wasserstein-1 distance, and Wasserstein-2 distance by 23.7% on average relative to the strongest competing baseline. PACE also improves RNA-velocity alignment by 15.4% on an embryoid body differentiation benchmark, without requiring explicit cell pairing, lineage tracing, or RNA-velocity supervision during training. Code is available at https://github.com/AI4Science-WestlakeU/PACE.
Authors: Maosong Cao, Kai Chen, Haodong Duan, Yixiao Fang, Zhiwei Fei, Tong Gao, Ge Jiaye, Mo Li, Hongwei Liu, Junnan Liu, Yuan Liu, Chengqi Lyu, Han Lyu, Ningsheng Ma, Zerun Ma, Yu Sun, Zhiyong Wu, Linchen Xiao, Jun Xu, Haochen Ye, Zhaohui Yu, Yike Yuan, Songyang Zhang, Yufeng Zhao, Fengzhe Zhou, Peiheng Zhou, Dongsheng Zhu, Lin Zhu, Jingming Zhuo
Abstract: In recent years, the field of artificial intelligence has undergone a paradigm shift from task-specific small-scale models to general-purpose large language models (LLMs). With the rapid iteration of LLMs, objective, quantitative, and comprehensive evaluation of their capabilities has become a critical link in advancing technological development. Currently, the mainstream static benchmark dataset-based evaluation methods face challenges such as the diversity of task types, inconsistent evaluation criteria, and fragmentation of data and processing workflows, making it difficult to efficiently conduct cross-domain and large-scale model evaluation. To address the aforementioned issues, this paper proposes and open-sources OpenCompass, a one-stop, scalable, and high-concurrency-supported general-purpose LLM evaluation platform. Adhering to the design philosophy of modularization and component decoupling, the platform boasts three core advantages: high compatibility, flexibility, and high concurrency. The core architecture of OpenCompass comprises five key components: the Configuration System, Task Partitioning Module, Execution and Scheduling Module, Task Execution Unit, and Result Visualization Module. Its workflow provides rule-based, LLM-as-a-Judge, and cascaded evaluators to adapt to the requirements of different task scenarios. Supporting mainstream benchmark datasets across multiple domains, including knowledge, reasoning, computation, science, language, code, etc., the platform offers a unified and efficient LLM evaluation tool for both academia and industry, facilitating the accurate identification of strengths and weaknesses of LLMs as well as their subsequent optimization.
Authors: Hyeseong Kim, Geonhui Son, Deukhee Lee, Dosik Hwang
Abstract: Novel view synthesis from sparse-view inputs poses a significant challenge in 3D computer vision, particularly for achieving high-quality scene reconstructions with limited viewpoints. We introduce TWINGS, a framework that enhances 3D Gaussian Splatting (3DGS) by directly addressing point sparsity. We employ Thin Plate Splines (TPS), a smooth non-rigid deformation model that minimizes bending energy to estimate a globally coherent warp from control-point correspondences, to align backprojected points from estimated depth with triangulated 3D control points, yielding calibrated backprojected points. By sampling these calibrated points near the control points, TWINGS provides a fast and geometrically accurate initialization for 3DGS, ultimately improving structural detail preservation and color fidelity in reconstructed scenes. Extensive experiments on DTU, LLFF, and Mip-NeRF360 demonstrate that TWINGS consistently outperforms existing methods, delivering detailed and accurate reconstructions under sparse-view scenarios.
Authors: Wentian Wang, Chutong Wen, Hongxu Ma, Wuhao Wang, Zhexiong Xue, Abdul Haseeb Nizamani, Dandi Zhou, Xinhai Sun, Jianqiao Zhu
Abstract: We present CoRMA(Contrastive Robotic Motor Adaptation), a context-based meta-adaptation framework that modifies RMA for force-dominant assembly. CoRMA replaces raw simulator-parameter adaptation with a compact 6D simulator-only semantic contact context describing contact onset, lateral engagement, guided transition, contact direction, and jamming. A deployable causal Transformer adapter infers this context online from force, proprioceptive, and action histories using semantic regression and a force-regime contrastive objective. At deployment, oracle context is removed and replaced by the inferred context, enabling within-episode adaptation without demonstrations, privileged inputs, or gradient updates. We evaluate CoRMA on PegInsert, GearMesh, and NutThread in Isaac Lab / Isaac Sim 5.0 and on a real Marvin arm. Compared with FORGE baselines that achieve high simulation success but degrade substantially on hardware, CoRMA retains higher verified real success under controlled target-pose noise. These results support semantic contact inference as a reusable adaptation interface within a related assembly task family, while broader unseen-task generalization and Real2Sim calibration remain future work.
Authors: Siqiao Huang, Partha Kaushik, Michael Chen, Hengkai Pan, Kaiwen Geng, Omar Chehab, Fernando Moreno-Pino, Max Simchowitz
Abstract: World models have become a central paradigm for learning predictive simulators that support generation, planning, and decision-making. Yet, despite rapid progress in industry-scale interactive video generation, the broader research community still lacks compact, reproducible, and easily extensible implementations for studying the design choices underlying modern world models. We introduce Nano World Models, a minimalist codebase for future video prediction centered around diffusion forcing. Nano World Models provides a unified interface for generative objectives, model scales, action-conditioning mechanisms, latent observation spaces, datasets, evaluation protocols, and long-horizon rollout procedures. This design enables controlled studies of world-modeling components that are often entangled across separate implementations. Through experiments across simple control environments, game simulation, and real-robot data, we examine how prediction parameterization, architecture scale, action injection, sampling budget, and domain complexity affect video prediction quality and autoregressive rollout behavior. By releasing code, configurations, evaluation scripts, and pretrained checkpoints, Nano World Models aims to provide a compact yet extensible experimental substrate for open, reproducible, and scientific world-model research.
Authors: Zhi Wang, Botao He, Kelin Yu, Seungjae Lee, Ruohan Gao, Furong Huang, Yiannis Aloimonos
Abstract: Human egocentric video captures rich manipulation demonstrations without any robot hardware, yet transferring these skills to robots remains challenging due to the embodiment gap between human and robot in both visual appearance and kinematics. We present HumanEgo, a framework that bridges the embodiment gap by lifting each human demonstration to an entity-level representation of hand-object interaction, and training a flow matching policy with dense auxiliary objectives that amplify supervision from every trajectory. HumanEgo is robot-data-free, hardware-agnostic, data-efficient, and zero-shot human-to-robot transferable. With only 30 minutes of human videos per task, HumanEgo achieves 92.5% average success across four real-world tasks (75% with just 15 minutes), outperforms matched-time robot teleoperation by 41%, and robustly transfers zero-shot across novel robots, cameras, and environments. We release HumanEgo as an easy-to-use, open-source framework for learning robot policies directly from human data: https://github.com/TX-Leo/HumanEgo
Authors: Hangxuan Li, Renjun Jia, Xuezhang Wu, Yunjie Qian, Zeqi Zheng, Xianling Zhang
Abstract: Effective features are crucial for predictive model performance, but creating them often requires domain expertise, limiting scalability across applications. We define feature engineering as an agentic code generation problem: features are not static data transformations, but executable programs that can be generated, evaluated, and iteratively improved. We present Eureka, an LLM-driven framework with three stages. (1) An Expert Agent, fine-tuned via SFT on domain knowledge, produces structured feature design plans in JSON format. (2) An LLM Feature Factory translates each plan into executable Python code through chain-of-thought reasoning, turning feature hypotheses into runnable programs. (3) A Self-Evolving Alignment Engine uses Reinforcement Learning (GRPO) with dual-channel reward (metric-based utility + semantic alignment) to enhance code quality. By expressing features as programs, the learned generation patterns can transfer across domains. Evaluated on 7 public benchmarks in healthcare, finance, and social domains, Eureka consistently outperforms both traditional AutoFE and LLM-based baselines. We further demonstrate Eureka's effectiveness on cloud GPU resource demand prediction at Alibaba Cloud, where Eureka improves demand fulfillment rate by 16% and lowers computing resource migration rates by 33%.
Authors: Chaoyan Huang, Cheng-Han Huang, Ismail R. Alkhouri, Rongrong Wang
Abstract: Recently, Deep Image Prior (DIP) has demonstrated strong capabilities for solving inverse imaging problems (IIPs) by optimizing a randomly initialized convolutional neural network in a training-data-free regime. However, DIP suffers from overfitting to noisy measurements due to network over-parameterization, making early stopping (ES) essential. The most successful ES method tracks fluctuations in the running variance of the network output to detect overfitting. However, in many applications, these fluctuations may appear prematurely, leading to unstable reconstructions. In this paper, we first show that nearly optimal DIP early stopping can be achieved when two independent noisy copies of the degraded image are available. Motivated by this observation, and since obtaining two fully independent copies is infeasible, we propose an overfitting detection framework based on constructing pseudo self-referenced images, resulting in three IIP-specific algorithms. Our approach is further supported by theoretical results on single-reference validation, pseudo-validation estimation, and the impact of shared noise. Across different IIPs, ranging from natural image restoration to medical image reconstruction, and under varying noise levels and noise types, our methods consistently outperform existing DIP early stopping approaches, all without requiring an accurate estimate of the noise level.
Authors: Samuel B. Hopkins, Stefan Tiegel
Abstract: The $2 \rightarrow q$ norm of a matrix $X \in \mathbb{R}^{n \times d}$ is defined as $\lVert X \rVert_{2 \rightarrow q} = \sup_{\lVert v \rVert_2 = 1} \lVert Xv \rVert_q$. We give polynomial-time multiplicative approximation algorithms for this norm when $q > 2$ (i.e. in the hypercontractive setting). This problem either directly captures or is closely related to long-standing open problems in combinatorial optimization and hardness of approximation (e.g. Small Set Expansion), quantum information (e.g. Best Separable State), and algorithmic statistics. Very little is known about what approximation factors we can achieve for this problem in polynomial time, even though such approximations have significant downstream consequences. Barak, Brand\~{a}o, Harrow, Kelner, Steurer, and Zhou showed that no polynomial-time algorithm can achieve an approximation factor better than $2^{\sqrt{\log n}}$, assuming the Exponential Time Hypothesis (FOCS'12). On the other hand, a simple spectral algorithm gives a $d^{1/4}$-approximation as a baseline. We give, to the best of our knowledge, the first polynomial-time approximation algorithm beating this baseline by polynomial factors. For the important special case of $q = 4$ it achieves a $d^{1/8}$-approximation. All previous algorithms required additional assumptions on $X$, or only surpassed the baseline for small values of $n$. Moreover, we construct sum-of-squares certificates for the $2 \rightarrow q$ norm. This directly implies improved algorithms for robust mean and covariance estimation, robust regression, and clustering, when the data only satisfies a bound on its $q$-th moment.
Authors: Jianwei Tai
Abstract: Vision-Language-Action (VLA) models reach high success rates on clean inputs but collapse under small adversarial perturbations: a $16/255$ PGD attack drops OpenVLA-7B's LIBERO success from above $95\%$ to under $5\%$. Empirical defenses recover part of the loss at a cost in clean accuracy, but the literature does not say whether the trade-off has a theoretical floor. We prove that it does, giving the first information-theoretic bound for action-generating policies. For any VLA policy, capability (mutual information between policy action and oracle action) and robustness (mutual information preserved under attack, minus the action-channel leakage that policies can passively transmit through their output) sum to at most a policy-independent budget: task entropy plus adversarial channel capacity. The leakage term has no analogue in classifier formulations, and is what keeps the inequality tight on action spaces, which can carry attack signal directly. The proof reduces to two applications of the Data Processing Inequality, and an encoder-specific corollary tightens the pixel-level bound by over an order of magnitude on a per-experiment basis. We validate the bound with zero violations across $320$ cells spanning closed-form Gaussian-VLAs, OpenVLA-7B under PGD and Square attacks across all four LIBERO suites, multi-step horizons up to $T{=}10$, and two structurally different action heads (continuous-$L_1$ regression and flow-matching). The bound also yields three diagnostics that practitioners can compute from $\le 200$ samples without ground-truth labels: a pre-flight encoder ceiling for deployment audits, a defense-forensics probe that identifies which channel stage a defense intervenes in, and a head-agnostic robustness ratio that compares discrete-token, $L_1$-regression, and flow-matching policies on equal footing where success-rate-under-attack cannot.
Authors: Ali Rouzbayani, Bidhan Roy, Marcos Villagra, Zhiying Jiang
Abstract: We present Paris 2.0, the first video generation model pre-trained through decentralized computation. Its training recipe builds upon Paris 1.0 (arXiv:2510.03434), the first ever open-weight Decentralized Diffusion Model (DDM), which showed that image generation can be trained without a monolithic GPU cluster. However, temporally coherent video generation had remained an open problem under decentralized training, and Paris 2.0 closes it. In low-resolution text-to-video training, against a monolithic model trained on the same data under a matched total compute budget, Paris 2.0 cuts Frechet Video Distance (FVD) from 561.04 to 279.01, a ~2.0x improvement, and lifts CLIP text-video similarity and aesthetic score.
Authors: Xianglin Yang, Bryan Hooi, Gelei Deng, Tianwei Zhang, Jin Song Dong
Abstract: The known stylistic biases in LLM judges, such as a preference for verbosity or specific sentence structures, present an underexplored security vulnerability. In this work, we introduce BITE (BIas exploraTion and Exploitation), a black-box adversarial framework that learns semantics-preserving edits to mislead an LLM judge and artificially inflate the scores it assigns. We cast the selection of stylistic edits as a contextual bandit problem and use a LinUCB policy to adaptively choose edits that maximize the judge's score without access to model parameters or gradients. Empirically, we test BITE across a diverse range of LLM judges and tasks, including both pointwise and pairwise comparisons on chatbot leaderboards and AI-reviewer benchmarks. BITE achieves an attack success rate exceeding 65% and raises scores by 1-2 points on a 9-point scale, all while preserving semantic equivalence. We further assess the attack's stealthiness, showing that BITE evades standard style-control methods and several detection baselines. Our findings expose a fundamental weakness in the LLM-as-a-judge paradigm and motivate robust, attack-aware evaluation. Our code is available at https://github.com/xianglinyang/llm-as-a-judge-attack.
URLs: https://github.com/xianglinyang/llm-as-a-judge-attack.
Authors: Xiaolei Lu, Shamim Nemati
Abstract: Early prediction of respiratory failure is critical for timely clinical intervention in intensive care units. Existing electronic health record (EHR)-based models can continuously monitor physiologic deterioration, but they may not fully capture pulmonary pathophysiology reflected in chest radiographs (CXRs). In this study, we ask whether CXR information improves prospective prediction of invasive mechanical ventilation beyond EHR signals alone. We develop a gated multimodal framework that integrates structured EHR time-series data with CXR foundation-model representations. The gating module adaptively controls the contribution of imaging features based on patient-specific clinical context, allowing the model to selectively rely on imaging information when it is informative. We prospectively evaluate the framework for predicting invasive mechanical ventilation within 24 hours in ICU patients and compare it with an established EHR-only model (Ventio), physician predictions obtained at matched clinical time points, and alternative multimodal variants. The gated multimodal models achieved higher discrimination than the EHR-only baseline, with AUROC values of 0.860 and 0.858 using REMEDIS and MedInsight CXR representations, respectively, compared with 0.752 for Ventio. Relative to physician predictions, the multimodal framework substantially improved sensitivity while maintaining favorable specificity. Compared with the EHR-only model, multimodal integration increased specificity and positive predictive value, suggesting that CXR information can refine risk estimation in selected patients. These findings support adaptive multimodal fusion as a practical strategy for incorporating imaging into prospective respiratory failure prediction.
Authors: Xinpeng Wang, William Cao, Andrew Gordon Wilson, Zhe Zeng
Abstract: Recent studies on hallucination detection have shown that hallucination-related signals are more strongly encoded in intermediate layers than in the final layer of large language models (LLMs). Although a growing body of work has sought to exploit this property for hallucination detection, how to automate the selection of high-performing layers remains underexplored, and principled methods for this purpose are still lacking. To address this gap, we first propose several hypotheses for why such signals emerge in intermediate layers and evaluate corresponding criteria for automatic layer selection across diverse LLM architectures, scales, and tasks, covering both question answering and summarization hallucination detection benchmarks. However, we find that none of these criteria consistently delivers satisfactory performance. We therefore propose a new selection criterion, First Effective Peak of Intrinsic Dimension (FEPoID), which consistently identify optimal or near-optimal layers and outperforms both the aforementioned criteria and existing hallucination detection baselines. FEPoID is training-free and incurs negligible computational overhead. In addition, we study the generation behaviors of LLMs and introduce a simple yet effective truncation strategy, which further amplifies hallucination-related signals and substantially improves overall detection performance. Code is publicly available at https://github.com/DesoloYw/Automatic-Layer-Selection-for-Hallucination-Detection.git
URLs: https://github.com/DesoloYw/Automatic-Layer-Selection-for-Hallucination-Detection.git
Authors: Eichi Uehara
Abstract: Estimating how an outcome responds to a continuous treatment (the Average Dose-Response Function, or ADRF) is a core causal-inference primitive. However, when outcomes possess heavy tails, standard robust double machine learning (DML) deliberately suppresses these extremes to stabilize the bulk average. In high-stakes settings, such as financial returns or climate losses, this omitted 1-in-1000 extreme event is the actual target quantity. Furthermore, current methods that read the tail from a model's residuals suffer from circular dependence, causing tail shape inferences to shift drastically based solely on whether the core estimator is switched between Huber and Welsch. The research proposes an ADRF estimator that emits a structured tail-shape output alongside the standard point estimate. Its tail diagnostic (PDHTE+JK) evaluates the per-treatment tail shape from the outcome centered by a pilot median, successfully breaking the circular dependence and rendering the diagnostic invariant to the choice of core method. The output encompasses four treatment-conditional quantities: tail shape $\hat{\xi}(t)$, deep-tail return levels $\hat{Q}_{\alpha}(t)$, conditional shortfalls $\hat{S}_{\alpha}(t)$, the recovered mean ADRF, and an explicit refusal mechanism that declines extrapolation when extreme-value modeling is unsupported by the data. Compared to kernel-weighted quantile regression (QR), the proposed estimator reduces deep-tail ($\alpha=0.001$) return-level MAE by 11% and conditional-shortfall MAE by 25.5% across a heavy-tailed panel. It also achieves a 20-29% MAE reduction in sample-scarce regimes ($n\le2000$). On freMTPL2 motor-insurance claims, it successfully triggered an explicit extrapolation refusal on the log-claim scale, which neither QR nor loss-only DML can produce.
Authors: Gabriele Bocchi
Abstract: We introduce Triangular-Reference Schr\"odinger Bridges for Time Series (TR-SBTS), a conservative extension of the SBTS framework in which the Brownian reference is replaced by an intervalwise frozen, possibly degenerate diffusion reference, triangular across a hierarchy of latent volatility levels. The construction is a single entropy projection on the augmented state space, with the variational constraint imposed jointly across time and the latent levels and unfolded hierarchically by the disintegration of relative entropy. The variational core of SBTS is preserved: the entropy minimiser is the h-transform of the reference, and on each frozen interval the optimal dynamics admit a logarithmic-gradient drift formula on the affine leaves of the active covariance directions, valid even when the frozen covariance is rank-deficient. We establish stability of the frozen approximation and convergence of the corresponding regularised kernel estimators. The construction is realised through a finite-dimensional conditioning map assembled from three complementary reductions of the past -- a block PCR summary, a reference-aware Mahalanobis kernel on past increments induced by the runtime frozen covariance cumulants, and a past-window WLS drift regressor under the same reference metric -- together with a coupled state-covariance bridge step in which each latent level produces a dynamic reference for the level above, summarised by a covariance descriptor; the construction is evaluated on numerical experiments.
Authors: Piotr Wyrwi\'nski, Kacper Dobek, Krzysztof Krawiec
Abstract: Discrete visual tokenizers translate images into ordered sequences of codes, providing a natural representation for structural description of scenes. Yet existing adaptive tokenizers either require post-hoc search or select among a discrete set of pre-trained rates, rather than learning a continuous per-image sequence length coupled to the model and scene, and they typically train against pixel reconstruction, emphasizing texture rather than structure. We propose STROP, a discrete visual tokenizer architecture that forms structural scene representations and simultaneously learns how long an image's visual program should be. Using a four-phase curriculum supervised by local rate--distortion probes against frozen DINOv3 features, STROP optimizes a dedicated length head that estimates the active prefix length in a single forward pass. By bypassing pixel-level reconstruction gradients, the codebook is shaped entirely by the quality of higher-level latent representations. Program length grows with scene complexity, and signs of compositional structure emerge both in downstream dense-prediction transfer and in direct inspection of the learned code vocabulary.
Authors: Sascha G\"unther, Dimitri Semenovich, Mario V. W\"uthrich
Abstract: Traditional insurance pricing relies on risk-based principles that ensure actuarial fairness and solvency but do not explicitly account for policyholders' price sensitivity. We formulate insurance pricing as a decision-making problem and study it using tools from off-policy evaluation and stochastic control. We propose a kernelized inverse propensity score estimator that exploits local structure in the action space and yields variance reduction compared to the classical inverse propensity score estimator. Building on these value estimates, we investigate policy optimization and present two practical approaches for computing optimal pricing rules: an interpretable data-shared Lasso formulation and a flexible policy parameterization based on neural networks. Using a controlled synthetic travel insurance environment, we empirically confirm the theoretical results and show that neural networks outperform existing techniques for policy optimization.
Authors: Simon Queric, C\'edric Vincent-Cuaz, Charles Bouveyron, Marco Corneli
Abstract: We study inference in stochastic block models (SBMs) through the lens of optimal transport (OT). We first establish that maximum likelihood variational inference (MLVI) can be interpreted as a semi-relaxed Gromov-Wasserstein (srGW) projection with entropic regularization. While this formulation yields accurate clustering, the entropic regularization prevents transport plans to be sparse, hindering intrinsic model selection. Consequently, we investigate unregularized srGW estimators, and prove that they consistently recover both the SBM connectivity matrix and latent cluster assignments in the asymptotic regime. However, this asymptotic property does not translate into reliable model selection in finite samples, and calls for additional mechanisms to promote sparsity in the inferred cluster proportions. We empirically show that such a regularized formulation yields estimators that simultaneously recover model parameters and select the number of clusters in a single optimization problem, thereby avoiding costly grid search or heuristic model selection procedures.
Authors: Yanwen Huang, Lok Ming Lui, Gary P. T. Choi
Abstract: Many imaging problems require computing spatial transformations induced by spatially varying intensity, feature, or density fields. Canonical examples include distortion correction, deformable image registration, atlas-based segmentation, and deformation-driven image analysis. These tasks can be formulated as geometric mapping problems in which the transformation is constrained to preserve local structure, control boundary behavior, or regulate angular distortion. Such formulations typically lead to variational models, diffusion processes, or elliptic partial differential equations. However, repeatedly solving high-resolution systems becomes computationally expensive when the underlying parameter fields vary across instances. In this work, we propose a resolution-free neural surrogate for geometric parameterization and mapping problems. Given a spatially varying parameter field $p:\Omega\to\mathbb{R}^m$ and query locations $\{x_i\}_{i=1}^N\subset\Omega$, the model predicts mapped locations $\{u(x_i)\}_{i=1}^N$ on arbitrary structured or unstructured point sets. To avoid dependence on a fixed grid, we use a multi-resolution geometric encoding strategy that conditions the network on coordinate-augmented samples of the parameter field. The model is trained without labeled solution data by enforcing geometry-aware constraints derived from variational energies, diffusion-based density equalization, and quasi-conformal theory. Experimental results on quasi-conformal mapping and density-equalizing mapping problems are presented to demonstrate the effectiveness of our proposed method.