Authors: Sanjeev Panta, Xu Yuan, Li Chen, Nian-Feng Tzeng
Abstract: Time series forecasting presents significant challenges in real-world applications across various domains. Building upon the decomposition of the time series, we enhance the architecture of machine learning models for better multivariate time series forecasting. To achieve this, we focus on the trend and seasonal components individually and investigate solutions to predict them with less errors. Recognizing that reversible instance normalization is effective only for the trend component, we take a different approach with the seasonal component by directly applying backbone models without any normalization or scaling procedures. Through these strategies, we successfully reduce error values of the existing state-of-the-art models and finally introduce dual-MLP models as more computationally efficient solutions. Furthermore, our approach consistently yields positive results with around 10% MSE average reduction across four state-of-the-art baselines on the benchmark datasets. We also evaluate our approach on a hydrological dataset extracted from the United States Geological Survey (USGS) river stations, where our models achieve significant improvements while maintaining linear time complexity, demonstrating real-world effectiveness. The source code is available at https://github.com/Sanjeev97/Time-Series-Decomposition
URLs: https://github.com/Sanjeev97/Time-Series-Decomposition
Authors: Shunqi Liu, Han Qiu, Tong Wang
Abstract: Physiologically Based Pharmacokinetic (PBPK) modeling is a cornerstone of model-informed drug development (MIDD), providing a mechanistic framework to predict drug absorption, distribution, metabolism, and excretion (ADME). Despite its utility, adoption is hindered by high computational costs for large-scale simulations, difficulty in parameter identification for complex biological systems, and uncertainty in interspecies extrapolation. In this work, we propose a unified Scientific Machine Learning (SciML) framework that bridges mechanistic rigor and data-driven flexibility. We introduce three contributions: (1) Foundation PBPK Transformers, which treat pharmacokinetic forecasting as a sequence modeling task; (2) Physiologically Constrained Diffusion Models (PCDM), a generative approach that uses a physics-informed loss to synthesize biologically compliant virtual patient populations; and (3) Neural Allometry, a hybrid architecture combining Graph Neural Networks (GNNs) with Neural ODEs to learn continuous cross-species scaling laws. Experiments on synthetic datasets show that the framework reduces physiological violation rates from 2.00% to 0.50% under constraints while offering a path to faster simulation.
Authors: Guoqi Yu, Juncheng Wang, Chen Yang, Jing Qin, Angelica I. Aviles-Rivero, Shujun Wang
Abstract: Accurate analysis of medical time series (MedTS) data, such as electroencephalography (EEG) and electrocardiography (ECG), plays a pivotal role in healthcare applications, including the diagnosis of brain and heart diseases. MedTS data typically exhibit two critical patterns: temporal dependencies within individual channels and channel dependencies across multiple channels. While recent advances in deep learning have leveraged Transformer-based models to effectively capture temporal dependencies, they often struggle with modeling channel dependencies. This limitation stems from a structural mismatch: MedTS signals are inherently centralized, whereas the Transformer's attention mechanism is decentralized, making it less effective at capturing global synchronization and unified waveform patterns. To address this mismatch, we propose CoTAR (Core Token Aggregation-Redistribution), a centralized MLP-based module designed to replace decentralized attention. Instead of allowing all tokens to interact directly, as in standard attention, CoTAR introduces a global core token that serves as a proxy to facilitate inter-token interactions, thereby enforcing a centralized aggregation and redistribution strategy. This design not only better aligns with the centralized nature of MedTS signals but also reduces computational complexity from quadratic to linear. Experiments on five benchmarks validate the superiority of our method in both effectiveness and efficiency, achieving up to a 12.13% improvement on the APAVA dataset, while using only 33% of the memory and 20% of the inference time compared to the previous state of the art. Code and all training scripts are available at https://github.com/Levi-Ackman/TeCh.
Authors: Jean Pinsolle, Yadang Alexis Rouzoumka, Chengfang Ren, Chist\`ele Morisseau, Jean-Philippe Ovarlez
Abstract: Classical radar detection techniques rely on adaptive detectors that estimate the noise covariance matrix from target-free secondary data. While effective in Gaussian environments, these methods degrade in the presence of clutter, which is better modeled by heavy-tailed distributions such as the Complex Elliptically Symmetric (CES) and Compound-Gaussian (CGD) families. Robust covariance estimators like M-estimators or Tyler's estimator address this issue, but still struggle when thermal noise combines with clutter. To overcome these challenges, we investigate the use of Support Vector Data Description (SVDD) and its deep extension, Deep SVDD, for target detection. These one-class learning methods avoid direct noise covariance estimation and are adapted here as CFAR detectors. We propose two novel SVDD-based detection algorithms and demonstrate their effectiveness on simulated radar data.
Authors: Kehao Zhang, Shangtong Gui, Sheng Yang, Wei Chen, Yang Feng
Abstract: Long-context LLMs and Retrieval-Augmented Generation (RAG) systems process information passively, deferring state tracking, contradiction resolution, and evidence aggregation to query time, which becomes brittle under ultra long streams with frequent updates. We propose the Unified Memory Agent (UMA), an end-to-end reinforcement learning framework that unifies memory operations and question answering within a single policy. UMA maintains a dual memory representation: a compact core summary for global context and a structured Memory Bank that supports explicit CRUD (create, update, delete, reorganize) over key value entries, enabling proactive consolidation during streaming. To evaluate long-horizon memory behavior, we introduce Ledger-QA, a diagnostic benchmark for continuous state tracking where answers are latent values derived from accumulated updates rather than lo cal span retrieval. Across 13 datasets spanning Ledger-QA, Test-Time Learning, and Accurate Retrieval, UMA substantially outperforms long-context and RAG baselines on dynamic reasoning and learning tasks while remaining competitive on standard retrieval benchmarks, underscoring the importance of learned, end-to-end memory management.
Authors: Bongseok Kim, Jiahao Zhang, Guang Lin
Abstract: Partial differential equations (PDEs) form a central component of scientific computing. Among recent advances in deep learning, evolutionary neural networks have been developed to successively capture the temporal dynamics of time-dependent PDEs via parameter evolution. The parameter updates are obtained by solving a linear system derived from the governing equation residuals at each time step. However, strong-form evolutionary approaches can yield ill-conditioned linear systems due to pointwise residual discretization, and their computational cost scales unfavorably with the number of training samples. To address these limitations, we propose a weak-form evolutionary Kolmogorov-Arnold Network (KAN) for the scalable and accurate prediction of PDE solutions. We decouple the linear system size from the number of training samples through the weak formulation, leading to improved scalability compared to strong-form approaches. We also rigorously enforce boundary conditions by constructing the trial space with boundary-constrained KANs to satisfy Dirichlet and periodic conditions, and by incorporating derivative boundary conditions directly into the weak formulation for Neumann conditions. In conclusion, the proposed weak-form evolutionary KAN framework provides a stable and scalable approach for PDEs and contributes to scientific machine learning with potential relevance to future engineering applications.
Authors: Attila Dobi, Aravindh Manickavasagam, Benjamin Thompson, Xiaohan Yang, Faisal Farooq
Abstract: Content safety teams need metrics that reflect what users actually experience, not only what is reported. We study prevalence: the fraction of user views (impressions) that went to content violating a given policy on a given day. Accurate prevalence measurement is challenging because violations are often rare and human labeling is costly, making frequent, platform-representative studies slow. We present a design-based measurement system that (i) draws daily probability samples from the impression stream using ML-assisted weights to concentrate label budget on high-exposure and high-risk content while preserving unbiasedness, (ii) labels sampled items with a multimodal LLM governed by policy prompts and gold-set validation, and (iii) produces design-consistent prevalence estimates with confidence intervals and dashboard drilldowns. A key design goal is one global sample with many pivots: the same daily sample supports prevalence by surface, viewer geography, content age, and other segments through post-stratified estimation. We describe the statistical estimators, variance and confidence interval construction, label-quality monitoring, and an engineering workflow that makes the system configurable across policies.
Authors: Joris Bekkers
Abstract: Traditional approaches to measuring visual exploratory behavior in soccer rely on counting visual exploratory actions (VEAs) based on rapid head movements exceeding 125{\deg}/s, but this method suffer from player position bias (i.e., a focus on central midfielders), annotation challenges, binary measurement constraints (i.e., a player is scanning, or not), lack the power to predict relevant short-term in-game future success, and are incompatible with fundamental soccer analytics models such as pitch control. This research introduces a novel formulaic continuous stochastic vision layer to quantify players' visual perception from pose-enhanced spatiotemporal tracking. Our probabilistic field-of-view and occlusion models incorporate head and shoulder rotation angles to create speed-dependent vision maps for individual players in a two-dimensional top-down plane. We combine these vision maps with pitch control and pitch value surfaces to analyze the awaiting phase (when a player is awaiting the ball to arrive after a pass for a teammate) and their subsequent on-ball phase. We demonstrate that aggregated visual metrics - such as the percentage of defended area observed while awaiting a pass - are predictive of controlled pitch value gained at the end of dribbling actions using 32 games of synchronized pose-enhanced tracking data and on-ball event data from the 2024 Copa America. This methodology works regardless of player position, eliminates manual annotation requirements, and provides continuous measurements that seamlessly integrate into existing soccer analytics frameworks. To further support the integration with existing soccer analytics frameworks we open-source the tools required to make these calculations.
Authors: Xueyi Wang, Claudine J. C. Lamoth, Elisabeth Wilhelm
Abstract: Continuous stress forecasting could potentially contribute to lifestyle interventions. This paper presents a novel, explainable, and individualized approach for stress prediction using physiological data from consumer-grade smartwatches. We develop a time series forecasting model that leverages multivariate features, including heart rate variability, activity patterns, and sleep metrics, to predict stress levels across 16 temporal horizons (History window: 3, 5, 7, 9 days; forecasting window: 1, 3, 5, 7 days). Our evaluation involves 16 participants monitored for 10-15 weeks. We evaluate our approach across 16 participants, comparing against state-of-the-art time series models (Informer, TimesNet, PatchTST) and traditional baselines (CNN, LSTM, CNN-LSTM) across multiple temporal horizons. Our model achieved performance with an MSE of 0.053, MAE of 0.190, and RMSE of 0.226 in optimal settings (5-day input, 1-day prediction). A comparison with the baseline models shows that our model outperforms TimesNet, PatchTST, CNN-LSTM, LSTM, and CNN under all conditions, representing improvements of 36.9%, 25.5%, and 21.5% over the best baseline. According to the explanability analysis, sleep metrics are the most dominant and consistent stress predictors (importance: 1.1, consistency: 0.9-1.0), while activity features exhibit high inter-participant variability (0.1-0.2). Most notably, the model captures individual-specific patterns where identical features can have opposing effects across users, validating its personalization capabilities. These findings establish that consumer wearables, combined with adaptive and interpretable deep learning, can deliver relevant stress assessment adapted to individual physiological responses, providing a foundation for scalable, continuous, explainable mental health monitoring in real-world settings.
Authors: Yongzhong Xu
Abstract: Grokking -- the abrupt transition from memorization to generalization long after near-zero training loss -- has been studied mainly in single-task settings. We extend geometric analysis to multi-task modular arithmetic, training shared-trunk Transformers on dual-task (mod-add + mod-mul) and tri-task (mod-add + mod-mul + mod-sq) objectives across a systematic weight decay sweep. Five consistent phenomena emerge. (1) Staggered grokking order: multiplication generalizes first, followed by squaring, then addition, with consistent delays across seeds. (2) Universal integrability: optimization trajectories remain confined to an empirically invariant low-dimensional execution manifold; commutator defects orthogonal to this manifold reliably precede generalization. (3) Weight decay phase structure: grokking timescale, curvature depth, reconstruction threshold, and defect lead covary systematically with weight decay, revealing distinct dynamical regimes and a sharp no-decay failure mode. (4) Holographic incompressibility: final solutions occupy only 4--8 principal trajectory directions yet are distributed across full-rank weights and destroyed by minimal perturbations; SVD truncation, magnitude pruning, and uniform scaling all fail to preserve performance. (5) Transverse fragility and redundancy: removing less than 10% of orthogonal gradient components eliminates grokking, yet dual-task models exhibit partial recovery under extreme deletion, suggesting redundant center manifolds enabled by overparameterization. Together, these results support a dynamical picture in which multi-task grokking constructs a compact superposition subspace in parameter space, with weight decay acting as compression pressure and excess parameters supplying geometric redundancy in optimization pathways.
Authors: Sarthak Kumar Maharana, Akshay Mehra, Bhavya Ramakrishna, Yunhui Guo, Guan-Ming Su
Abstract: Audio-visual continual test-time adaptation involves continually adapting a source audio-visual model at test-time, to unlabeled non-stationary domains, where either or both modalities can be distributionally shifted, which hampers online cross-modal learning and eventually leads to poor accuracy. While previous works have tackled this problem, we find that SOTA methods suffer from catastrophic forgetting, where the model's performance drops well below the source model due to continual parameter updates at test-time. In this work, we first show that adapting only the modality fusion layer to a target domain not only improves performance on that domain but can also enhance performance on subsequent domains. Based on this strong cross-task transferability of the fusion layer's parameters, we propose a method, $\texttt{AV-CTTA}$, that improves test-time performance of the models without access to any source data. Our approach works by using a selective parameter retrieval mechanism that dynamically retrieves the best fusion layer parameters from a buffer using only a small batch of test data. These parameters are then integrated into the model, adapted to the current test distribution, and saved back for future use. Extensive experiments on benchmark datasets involving unimodal and bimodal corruptions show our proposed $\texttt{AV-CTTA}$ significantly outperforms existing methods while minimizing catastrophic forgetting.
Authors: Abeer Alsheikhi, Amirfarhad Farhadi, Azadeh Zamanifar
Abstract: The energy management problem in the context of smart grids is inherently complex due to the interdependencies among diverse system components. Although Reinforcement Learning (RL) has been proposed for solving Optimal Power Flow (OPF) problems, the requirement for iterative interaction with an environment often necessitates computationally expensive simulators, leading to significant sample inefficiency. In this study, these challenges are addressed through the use of Physics-Informed Neural Networks (PINNs), which can replace conventional and costly smart grid simulators. The RL policy learning process is enhanced so that convergence can be achieved in a fraction of the time required by the original environment. The PINN-based surrogate is compared with other benchmark data-driven surrogate models. By incorporating knowledge of the underlying physical laws, the results show that the PINN surrogate is the only approach considered in this context that can obtain a strong RL policy even without access to samples from the true simulator. The results demonstrate that using PINN surrogates can accelerate training by 50% compared to RL training without a surrogate. This approach enables the rapid generation of performance scores similar to those produced by the original simulator.
Authors: Baris Arat, Hasan Fehmi Ates, Emre Sefer
Abstract: Reliable real estate price indicators are typically published at city level and low frequency, limiting their use for neighborhood-scale monitoring and long-horizon planning. We study whether sub-city price indices can be forecasted at weekly frequency by combining physical development signals from satellite radar with market narratives from news text. Using over 350,000 transactions from Dubai Land Department (2015-2025), we construct weekly price indices for 19 sub-city regions and evaluate forecasts from 2 to 34 weeks ahead. Our framework fuses regional transaction history with Sentinel-1 SAR backscatter, news sentiment combining lexical tone and semantic embeddings, and macroeconomic context. Results are strongly horizon dependent: at horizons up to 10 weeks, price history alone matches multimodal configurations, but beyond 14 weeks sentiment and SAR become critical. At long horizons (26-34 weeks), the full multimodal model reduces mean absolute error from 4.48 to 2.93 (35% reduction), with gains statistically significant across regions. Nonparametric learners consistently outperform deep architectures in this data regime. These findings establish benchmarks for weekly sub-city index forecasting and demonstrate that remote sensing and news sentiment materially improve predictability at strategically relevant horizons.
Authors: Sheng Ran
Abstract: Despite their apparent diversity, modern machine learning methods can be reduced to a remarkably simple core principle: learning is achieved by continuously optimizing parameters to minimize or maximize a scalar objective function. This paradigm has been extraordinarily successful for well-defined tasks where goals are fixed and evaluation criteria are explicit. However, if artificial systems are to move toward true autonomy-operating over long horizons and across evolving contexts-objectives may become ill-defined, shifting, or entirely absent. In such settings, a fundamental question emerges: in the absence of an explicit objective function, how can a system determine whether its ongoing internal dynamics are productive or pathological? And how should it regulate structural change without external supervision? In this work, we propose a dynamical framework for learning without an explicit objective. Instead of minimizing external error signals, the system evaluates the intrinsic health of its own internal dynamics and regulates structural plasticity accordingly. We introduce a two-timescale architecture that separates fast state evolution from slow structural adaptation, coupled through an internally generated stress variable that accumulates evidence of persistent dynamical dysfunction. Structural modification is then triggered not continuously, but as a state-dependent event. Through a minimal toy model, we demonstrate that this stress-regulated mechanism produces temporally segmented, self-organized learning episodes without reliance on externally defined goals. Our results suggest a possible route toward autonomous learning systems capable of self-assessment and internally regulated structural reorganization.
Authors: Guanghui Min, Tianhao Huang, Ke Wan, Chen Chen
Abstract: Targeted data selection has emerged as a crucial paradigm for efficient instruction tuning, aiming to identify a small yet influential subset of training examples for a specific target task. In practice, influence is often measured through the effect of an example on parameter updates. To make selection scalable, many approaches leverage optimizer statistics (e.g., Adam states) as an axis-aligned surrogate for update geometry (i.e., diagonal precondition), implicitly treating parameters as coordinate-wise independent. We show that this assumption breaks down in parameter-efficient fine-tuning (PEFT) methods such as LoRA. In this setting, the induced optimization geometry exhibits strong cross-parameter coupling with non-trivial off-diagonal interactions, while the task-relevant update directions are confined to a low-dimensional subspace. Motivated by this mismatch, we propose GIST (Gradient Isometric Subspace Transformation), a simple yet principled alternative that replaces axis-aligned scaling with robust subspace alignment. GIST recovers a task-specific subspace from validation gradients via spectral filtering (SVD), projects training gradients into this coupled subspace, and scores examples by their alignment with target directions.Extensive experiments have demonstrated that GIST matches or outperforms the state-of-the-art baseline with only 0.29% of the storage and 25% of the computational time under the same selection budget.
Authors: Afiya Ayman, Ayan Mukhopadhyay, Aron Laszka
Abstract: A fundamental problem in multi-task learning (MTL) is identifying groups of tasks that should be learned together. Since training MTL models for all possible combinations of tasks is prohibitively expensive for large task sets, a crucial component of efficient and effective task grouping is predicting whether a group of tasks would benefit from learning together, measured as per-task performance gain over single-task learning. In this paper, we propose ETAP (Ensemble Task Affinity Predictor), a scalable framework that integrates principled and data-driven estimators to predict MTL performance gains. First, we consider the gradient-based updates of shared parameters in an MTL model to measure the affinity between a pair of tasks as the similarity between the parameter updates based on these tasks. This linear estimator, which we call affinity score, naturally extends to estimating affinity within a group of tasks. Second, to refine these estimates, we train predictors that apply non-linear transformations and correct residual errors, capturing complex and non-linear task relationships. We train these predictors on a limited number of task groups for which we obtain ground-truth gain values via multi-task learning for each group. We demonstrate on benchmark datasets that ETAP improves MTL gain prediction and enables more effective task grouping, outperforming state-of-the-art baselines across diverse application domains.
Authors: Ziqiao Shang, Lingyue Ge, Yang Chen, Shi-Yu Tian, Zhenyu Huang, Wenbo Fu, Yu-Feng Li, Lan-Zhe Guo
Abstract: Systematic evaluation of Multimodal Large Language Models (MLLMs) is crucial for advancing Artificial General Intelligence (AGI). However, existing benchmarks remain insufficient for rigorously assessing their constrained reasoning capabilities. To bridge this gap, we introduce MapTab, a multimodal benchmark specifically designed to evaluate constrained reasoning in MLLMs via route planning tasks. MapTab requires MLLMs to perceive and ground visual cues from map images alongside route attributes (e.g., Time, Price) from structured tabular data. The benchmark encompasses two scenarios: Metromap, covering metro networks in 160 cities across 52 countries, and Travelmap, depicting 168 representative tourist attractions from 19 countries. In total, MapTab comprises 328 images, 196,800 route planning queries, and 3,936 QA queries, all incorporating 4 key constraints: Time, Price, Comfort, and Reliability. Extensive evaluations across 15 representative MLLMs reveal that current models face substantial challenges in constrained multimodal reasoning. Notably, under conditions of limited visual perception, multimodal collaboration often underperforms compared to unimodal approaches. We believe MapTab provides a challenging and realistic testbed to advance the systematic evaluation of MLLMs.
Authors: Baris Arat, Emre Sefer
Abstract: Standard reranking evaluations study how a reranker orders candidates returned by an upstream retriever. This setup couples ranking behavior with retrieval quality, so differences in output cannot be attributed to the ranking policy alone. We introduce a controlled diagnostic that isolates reranking by using Multi-News clusters as fixed evidence pools. We limit each pool to exactly eight documents and pass identical inputs to all rankers. Within this setup, BM25 and MMR serve as interpretable reference points for lexical matching and diversity optimization. Across 345 clusters, we find that redundancy patterns vary by model: one LLM implicitly diversifies at larger selection budgets, while another increases redundancy. In contrast, LLMs underperform on lexical coverage at small selection budgets. As a result, LLM rankings diverge substantially from both baselines rather than consistently approximating either strategy. By eliminating retrieval variance, we can attribute these differences directly to the ranking policy. This diagnostic is model-agnostic and applicable to any ranker, including open source systems and proprietary APIs.
Authors: Sarim Chaudhry
Abstract: Large language models store all learned knowledge in a single, fixed weight vector. Teaching a model new capabilities requires modifying those same weights, inevitably degrading previously acquired knowledge. This fundamental limitation, known as catastrophic forgetting, has resisted principled solutions for decades. Existing approaches treat weights as immutable artifacts that must be protected through techniques like regularization heuristics, replay buffers, or isolated adapter modules. The problem is none of these provide a structural guarantee against forgetting. In this work, we propose Non-Interfering Weight Fields (NIWF), a framework that replaces the fixed weight paradigm with a learned function that generates weight configurations on demand from a continuous capability coordinate space. After training on a task, we commit the occupied coordinate region by snapshotting the fields outputs on anchor points to enforce a functional lock during all future training. We validate NIWF on sequential instructionfollowing and code generation tasks using Mistral-7B, demonstrating zero forgetting on committed tasks with competitive perplexity on new tasks. The framework introduces the notion of software-like versioning for neural network intelligence, where capabilities can be committed, extended, composed, and rolled back without retraining.
Authors: Alejandro de Miguel, Nelson Totah, Uri Maoz
Abstract: $\textit{Objective.}$ Accurate neural decoding of locomotion holds promise for advancing rehabilitation, prosthetic control, and understanding neural correlates of action. Recent studies have demonstrated decoding of locomotion kinematics across species on motorized treadmills. However, efforts to decode locomotion speed in more natural contexts$-$where pace is self-selected rather than externally imposed$-$are scarce, generally achieve only modest accuracy, and require intracranial implants. Here, we aim to decode self-paced locomotion speed non-invasively and continuously using cortex-wide EEG recordings from rats. $\textit{Approach.}$ We introduce an asynchronous brain$-$computer interface (BCI) that processes a stream of 32-electrode skull-surface EEG (0.01$-$45 Hz) to decode instantaneous speed from a non-motorized treadmill during self-paced locomotion in head-fixed rats. Using recurrent neural networks and a dataset of over 133 h of recordings, we trained decoders to map ongoing EEG activity to treadmill speed. $\textit{Main results.}$ Our decoding achieves a correlation of 0.88 ($R^2$ = 0.78) for speed, primarily driven by visual cortex electrodes and low-frequency ($< 8$ Hz) oscillations. Moreover, pre-training on a single session permitted decoding on other sessions from the same rat, suggesting uniform neural signatures that generalize across sessions but fail to transfer across animals. Finally, we found that cortical states not only carry information about current speed, but also about future and past dynamics, extending up to 1000 ms. $\textit{Significance.}$ These findings demonstrate that self-paced locomotion speed can be decoded accurately and continuously from non-invasive, cortex-wide EEG. Our approach provides a framework for developing high-performing, non-invasive BCI systems and contributes to understanding distributed neural representations of action dynamics.
Authors: Leonardo F. Toso, Davit Shadunts, Yunyang Lu, Nihal Sharma, Donglin Zhan, Nam H. Nguyen, James Anderson
Abstract: World models learned from high-dimensional visual observations allow agents to make decisions and plan directly in latent space, avoiding pixel-level reconstruction. However, recent latent predictive architectures (JEPAs), including the DINO world model (DINO-WM), display a degradation in test time robustness due to their sensitivity to "slow features". These include visual variations such as background changes and distractors that are irrelevant to the task being solved. We address this limitation by augmenting the predictive objective with a bisimulation encoder that enforces control-relevant state equivalence, mapping states with similar transition dynamics to nearby latent states while limiting contributions from slow features. We evaluate our model on a simple navigation task under different test-time background changes and visual distractors. Across all benchmarks, our model consistently improves robustness to slow features while operating in a reduced latent space, up to 10x smaller than that of DINO-WM. Moreover, our model is agnostic to the choice of pretrained visual encoder and maintains robustness when paired with DINOv2, SimDINOv2, and iBOT features.
Authors: Shvat Messica, Jiawen Zhang, Kevin Li, Theodoros Tsiligkaridis, Marinka Zitnik
Abstract: Time series reasoning tasks often start with a natural language question and require targeted analysis of a time series. Evidence may span the full series or appear in a few short intervals, so the model must decide what to inspect. Most existing approaches encode the entire time series into a fixed representation before inference, regardless of whether or not the entire sequence is relevant. We introduce ARTIST, which formulates time-series reasoning as a sequential decision problem. ARTIST interleaves reasoning with adaptive temporal segment selection. It adopts a controller-reasoner architecture and uses reinforcement learning to train the controller role to select informative segments and the reasoner role to generate segment-conditioned reasoning traces and final answers. During inference, the model actively acquires task-relevant information instead of relying on a static summary of the full sequence. We use a novel hierarchical policy optimization approach for post-training that allows the model to excel in both segment selection and question-answering behavior. We evaluate ARTIST on six time-series reasoning benchmarks and compare it with large language models, vision-language models, and prior time-series reasoning systems. ARTIST improves average accuracy by 6.46 absolute percentage points over the strongest baseline. The largest gains appear on rare event localization and multi-segment reasoning tasks. Supervised fine-tuning improves performance, and reinforcement learning provides additional gains by optimizing question-adaptive segment selection. These results show that selective data use drives effective time-series reasoning.
Authors: Gabriel Raya, Bac Nguyen, Georgios Batzolis, Yuhta Takida, Dejan Stancevic, Naoki Murata, Chieh-Hsin Lai, Yuki Mitsufuji, Luca Ambrogioni
Abstract: Training diffusion models typically relies on manually tuned noise schedules, which can waste computation on weakly informative noise regions and limit transfer across datasets, resolutions, and representations. We revisit noise schedule allocation through an information-theoretic lens and propose the conditional entropy rate of the forward process as a theoretically grounded, data-dependent diagnostic for identifying suboptimal noise-level allocation in existing schedules. Based on these insight, we introduce InfoNoise, a principled data-adaptive training noise schedule that replaces heuristic schedule design with an information-guided noise sampling distribution derived from entropy-reduction rates estimated from denoising losses already computed during training. Across natural-image benchmarks, InfoNoise matches or surpasses tuned EDM-style schedules, in some cases with a substantial training speedup (about $1.4\times$ on CIFAR-10). On discrete datasets, where standard image-tuned schedules exhibit significant mismatch, it reaches superior quality in up to $3\times$ fewer training steps. Overall, InfoNoise makes noise scheduling data-adaptive, reducing the need for per-dataset schedule design as diffusion models expand across domains.
Authors: Yongzhong Xu
Abstract: Grokking -- the abrupt transition from memorization to generalization after extended training -- has been linked to the emergence of low-dimensional structure in learning dynamics. Yet neural network parameters inhabit extremely high-dimensional spaces. How can a low-dimensional learning process produce solutions that resist low-dimensional compression? We investigate this question in multi-task modular arithmetic, training shared-trunk Transformers with separate heads for addition, multiplication, and a quadratic operation modulo 97. Across three model scales (315K--2.2M parameters) and five weight decay settings, we compare three reconstruction methods: per-matrix SVD, joint cross-matrix SVD, and trajectory PCA. Across all conditions, grokking trajectories are confined to a 2--6 dimensional global subspace, while individual weight matrices remain effectively full-rank. Reconstruction from 3--5 trajectory PCs recovers over 95\% of final accuracy, whereas both per-matrix and joint SVD fail at sub-full rank. Even when static decompositions capture most spectral energy, they destroy task-relevant structure. These results show that learned algorithms are encoded through dynamically coordinated updates spanning all matrices, rather than localized low-rank components. We term this the holographic encoding principle: grokked solutions are globally low-rank in the space of learning directions but locally full-rank in parameter space, with implications for compression, interpretability, and understanding how neural networks encode computation.
Authors: Yinan Zou, Md Kamran Chowdhury Shisher, Christopher G. Brinton, Vishrant Tripathi
Abstract: Parameter-efficient fine-tuning methods, such as LoRA, offer a practical way to adapt large vision and language models to client tasks. However, this becomes particularly challenging under task-level heterogeneity in federated deployments. In this regime, personalization requires balancing general knowledge with personalized knowledge, yet existing approaches largely rely on heuristic mixing rules and lack theoretical justification. Moreover, prior model merging approaches are also computation and communication intensive, making the process inefficient in federated settings. In this work, we propose Potara, a principled framework for federated personalization that constructs a personalized model for each client by merging two complementary models: (i) a federated model capturing general knowledge, and (ii) a local model capturing personalized knowledge. Through the construct of linear mode connectivity, we show that the expected task loss admits a variance trace upper bound, whose minimization yields closed-form optimal mixing weights that guarantee a tighter bound for the merged model than for either the federated or local model alone. Experiments on vision and language benchmarks show that Potara consistently improves personalization while reducing communication, leading to a strong performance-communication trade-off.
Authors: Nikolaos Kougioulis, Nikolaos Gkorgkolis, MingXue Wang, Bora Caglayan, Dario Simionato, Andrea Tonon, Ioannis Tsamardinos
Abstract: Causal discovery for both cross-sectional and temporal data has traditionally followed a dataset-specific paradigm, where a new model is fitted for each individual dataset. Such an approach limits the potential of multi-dataset pretraining. The concept of large causal models (LCMs) envisions a class of pre-trained neural architectures specifically designed for temporal causal discovery. Prior approaches are constrained to small variable counts, degrade with larger inputs, and rely heavily on synthetic data, limiting generalization. We propose a principled framework for LCMs, combining diverse synthetic generators with realistic time-series datasets, allowing learning at scale. Extensive experiments on synthetic, semi-synthetic and realistic benchmarks show that LCMs scale effectively to higher variable counts and deeper architectures while maintaining strong performance. Trained models achieve competitive or superior accuracy compared to classical and neural baselines, particularly in out-of-distribution settings, while enabling fast, single-pass inference. Results demonstrate LCMs as a promising foundation-model paradigm for temporal causal discovery. Experiments and model weights are available at https://github.com/kougioulis/LCM-paper/.
Authors: V\v{e}ra K\r{u}rkov\'a
Abstract: We present a theoretical study of the robustness of parameterized networks to random input perturbations. Specifically, we analyze local robustness at a given network input by quantifying the probability that a small additive random perturbation of the input leads to misclassification. For deep networks with rectified linear units, we derive lower bounds on local robustness in terms of the input dimensionality and the total number of network units.
Authors: Anthony Bao, Jeffrey Lai, William Gilpin
Abstract: Large-scale foundation models for scientific machine learning adapt to physical settings unseen during training, such as zero-shot transfer between turbulent scales. This phenomenon, in-context learning, challenges conventional understanding of learning and adaptation in physical systems. Here, we study in-context learning of dynamical systems in a minimal setting: we train a small two-layer, single-head transformer to forecast one dynamical system, and then evaluate its ability to forecast a different dynamical system without retraining. We discover an early tradeoff in training between in-distribution and out-of-distribution performance, which manifests as a secondary double descent phenomenon. We discover that attention-based models apply a transfer-operator forecasting strategy in-context. They (1) lift low-dimensional time series using delay embedding, to detect the system's higher-dimensional dynamical manifold, and (2) identify and forecast long-lived invariant sets that characterize the global flow on this manifold. Our results clarify the mechanism enabling large pretrained models to forecast unseen physical systems at test without retraining, and they illustrate the unique ability of attention-based models to leverage global attractor information in service of short-term forecasts.
Authors: Baiting Luo, Yunuo Zhang, Nathaniel S. Keplinger, Samir Gupta, Abhishek Dubey, Ayan Mukhopadhyay
Abstract: Planning-based reinforcement learning for continuous control is bottlenecked by two practical issues: planning at primitive time scales leads to prohibitive branching and long horizons, while real environments are frequently partially observable and exhibit regime shifts that invalidate stationary, fully observed dynamics assumptions. We introduce I-TAP (In-Context Latent Temporal-Abstraction Planner), an offline RL framework that unifies in-context adaptation with online planning in a learned discrete temporal-abstraction space. From offline trajectories, I-TAP learns an observation-conditioned residual-quantization VAE that compresses each observation-macro-action segment into a coarse-to-fine stack of discrete residual tokens, and a temporal Transformer that autoregressively predicts these token stacks from a short recent history. The resulting sequence model acts simultaneously as a context-conditioned prior over abstract actions and a latent dynamics model. At test time, I-TAP performs Monte Carlo Tree Search directly in token space, using short histories for implicit adaptation without gradient update, and decodes selected token stacks into executable actions. Across deterministic MuJoCo, stochastic MuJoCo with per-episode latent dynamics regimes, and high-dimensional Adroit manipulation, including partially observable variants, I-TAP consistently matches or outperforms strong model-free and model-based offline baselines, demonstrating efficient and robust in-context planning under stochastic dynamics and partial observability.
Authors: Dhruvesh Patel, Benjamin Rozonoyer, Gaurav Pandey, Tahira Naseem, Ram\'on Fernandez Astudillo, Andrew McCallum
Abstract: In many domains generating variable length sequences through insertions provides greater flexibility over autoregressive models. However, the action space of insertion models is much larger than that of autoregressive models (ARMs) making the learning challenging. To address this, we incorporate trainable order dynamics into the target rates for discrete flow matching, and show that with suitable choices of parameterizations, joint training of the target order dynamics and the generator is tractable without the need for numerical simulation. As the generative insertion model, we use a variable length masked diffusion model, which generates by inserting and filling mask tokens. On graph traversal tasks for which a locally optimal insertion order is known, we explore the choices of parameterization empirically and demonstrate the trade-offs between flexibility, training stability and generation quality. On de novo small molecule generation, we find that the learned order dynamics leads to an increase in the number of valid molecules generated and improved quality, when compared to uniform order dynamics.
Authors: Mingdong Lu, Zhikui Chen, Meng Liu, Shubin Ma, Liang Zhao
Abstract: Unsupervised multi-view clustering (MVC) aims to partition data into meaningful groups by leveraging complementary information from multiple views without labels, yet a central challenge is to obtain a reliable shared structural signal to guide representation learning and cross-view alignment under view discrepancy and noise. Existing approaches often rely on magnitude-only affinities or early pseudo targets, which can be unstable when different views induce relations with comparable strengths but contradictory directional tendencies, thereby distorting the global spectral geometry and degrading clustering. In this paper, we propose \emph{Phase-Consistent Magnetic Spectral Learning} for MVC: we explicitly model cross-view directional agreement as a phase term and combine it with a nonnegative magnitude backbone to form a complex-valued magnetic affinity, extract a stable shared spectral signal via a Hermitian magnetic Laplacian, and use it as structured self-supervision to guide unsupervised multi-view representation learning and clustering. To obtain robust inputs for spectral extraction at scale, we construct a compact shared structure with anchor-based high-order consensus modeling and apply a lightweight refinement to suppress noisy or inconsistent relations. Extensive experiments on multiple public multi-view benchmarks demonstrate that our method consistently outperforms strong baselines.
Authors: Trishita Tiwari, Ari Trachtenberg, G. Edward Suh
Abstract: Training data leakage from Large Language Models (LLMs) raises serious concerns related to privacy, security, and copyright compliance. A central challenge in assessing this risk is distinguishing genuine memorization of training data from the generation of statistically common sequences. Existing approaches to measuring memorization often conflate these phenomena, labeling outputs as memorized even when they arise from generalization over common patterns. Counterfactual Memorization provides a principled solution by comparing models trained with and without a target sequence, but its reliance on retraining multiple baseline models makes it computationally expensive and impractical at scale. This work introduces Prior-Aware Memorization, a theoretically grounded, lightweight and training-free criterion for identifying genuine memorization in LLMs. The key idea is to evaluate whether a candidate suffix is strongly associated with its specific training prefix or whether it appears with high probability across many unrelated prompts due to statistical commonality. We evaluate this metric on text from the training corpora of two pre-trained models, LLaMA and OPT, using both long sequences (to simulate copyright risks) and named entities (to simulate PII leakage). Our results show that between 55% and 90% of sequences previously labeled as memorized are in fact statistically common. Similar findings hold for the SATML training data extraction challenge dataset, where roughly 40% of sequences exhibit common-pattern behavior despite appearing only once in the training data. These results demonstrate that low frequency alone is insufficient evidence of memorization and highlight the importance of accounting for model priors when assessing leakage.
Authors: Zhixiang Guo, Siyuan Liang, Andras Balogh, Noah Lunberry, Rong-Cheng Tu, Mark Jelasity, Dacheng Tao
Abstract: Generative world models (WMs) are increasingly used to synthesize controllable, sensor-conditioned driving videos, yet their reliance on physical priors exposes novel attack surfaces. In this paper, we present Physical-Conditioned World Model Attack (PhysCond-WMA), the first white-box world model attack that perturbs physical-condition channels, such as HDMap embeddings and 3D-box features, to induce semantic, logic, or decision-level distortion while preserving perceptual fidelity. PhysCond-WMA is optimized in two stages: (1) a quality-preserving guidance stage that constrains reverse-diffusion loss below a calibrated threshold, and (2) a momentum-guided denoising stage that accumulates target-aligned gradients along the denoising trajectory for stable, temporally coherent semantic shifts. Extensive experimental results demonstrate that our approach remains effective while increasing FID by about 9% on average and FVD by about 3.9% on average. Under the targeted attack setting, the attack success rate (ASR) reaches 0.55. Downstream studies further show tangible risk, which using attacked videos for training decreases 3D detection performance by about 4%, and worsens open-loop planning performance by about 20%. These findings has for the first time revealed and quantified security vulnerabilities in generative world models, driving more comprehensive security checkers.
Authors: Ziyan Zhang, Changxin Wan, Peng Hao, Kanok Boriboonsomsin, Matthew J. Barth, Yongkang Liu, Seyhan Ucar, Guoyuan Wu
Abstract: This study presents a hierarchical, network-level traffic flow control framework for mixed traffic consisting of Human-driven Vehicles (HVs), Connected and Automated Vehicles (CAVs). The framework jointly optimizes vehicle-level eco-driving behaviors and intersection-level traffic signal control to enhance overall network efficiency and decrease energy consumption. A decentralized Multi-Agent Reinforcement Learning (MARL) approach by Value Decomposition Network (VDN) manages cycle-based traffic signal control (TSC) at intersections, while an innovative Signal Phase and Timing (SPaT) prediction method integrates a Machine Learning-based Trajectory Planning Algorithm (MLTPA) to guide CAVs in executing Eco-Approach and Departure (EAD) maneuvers. The framework is evaluated across varying CAV proportions and powertrain types to assess its effects on mobility and energy performance. Experimental results conducted in a 4*4 real-world network demonstrate that the MARL-based TSC method outperforms the baseline model (i.e., Webster method) in speed, fuel consumption, and idling time. In addition, with MLTPA, HONEST-CAV benefits the traffic system further in energy consumption and idling time. With a 60% CAV proportion, vehicle average speed, fuel consumption, and idling time can be improved/saved by 7.67%, 10.23%, and 45.83% compared with the baseline. Furthermore, discussions on CAV proportions and powertrain types are conducted to quantify the performance of the proposed method with the impact of automation and electrification.
Authors: Junshen Chen, Angzi Xu, Zezhong Zhang, Shiyao Zhang, Junting Chen, Shuguang Cui
Abstract: Radio maps are essential for efficient radio resource management in future 6G and low-altitude networks. While deep learning (DL) techniques have emerged as an efficient alternative to conventional ray-tracing for radio map estimation (RME), most existing DL approaches are confined to 2D near-ground scenarios. They often fail to capture essential 3D signal propagation characteristics and antenna polarization effects, primarily due to the scarcity of 3D data and training challenges. To address these limitations, we present the RadioGen3D framework. First, we propose an efficient data synthesis method to generate high-quality 3D radio map data. By establishing a parametric target model that captures 2D ray-tracing and 3D channel fading characteristics, we derive realistic coefficient combinations from minimal real measurements, enabling the construction of a large-scale synthetic dataset, Radio3DMix. Utilizing this dataset, we propose a 3D model training scheme based on a conditional generative adversarial network (cGAN), yielding a 3D U-Net capable of accurate RME under diverse input feature combinations. Experimental results demonstrate that RadioGen3D surpasses all baselines in both estimation accuracy and speed. Furthermore, fine-tuning experiments verify its strong generalization capability via successful knowledge transfer.
Authors: Osman Onur Kuzucu, Tunca Do\u{g}an
Abstract: Understanding disease-gene associations is essential for unravelling disease mechanisms and advancing diagnostics and therapeutics. Traditional approaches based on manual curation and literature review are labour-intensive and not scalable, prompting the use of machine learning on large biomedical data. In particular, graph neural networks (GNNs) have shown promise for modelling complex biological relationships. To address limitations in existing models, we propose GLaDiGAtor (Graph Learning-bAsed DIsease-Gene AssociaTiOn pRediction), a novel GNN framework with an encoder-decoder architecture for disease-gene association prediction. GLaDiGAtor constructs a heterogeneous biological graph integrating gene-gene, disease-disease, and gene-disease interactions from curated databases, and enriches each node with contextual features from well-known language models (ProtT5 for protein sequences and BioBERT for disease text). In evaluations, our model achieves superior predictive accuracy and generalisation, outperforming 14 existing methods. Literature-supported case studies confirm the biological relevance of high-confidence novel predictions, highlighting GLaDiGAtor's potential to discover candidate disease genes. These results underscore the power of graph convolutional networks in biomedical informatics and may ultimately facilitate drug discovery by revealing new gene-disease links. The source code and processed datasets are publicly available at https://github.com/HUBioDataLab/GLaDiGAtor.
Authors: Xikai Yang, Sebastian Sun, Yilin Li, Yue Xing, Ming Wang, Yang Wang
Abstract: Ad ranking systems must simultaneously optimize multiple objectives including click-through rate (CTR), conversion rate (CVR), revenue, and user experience metrics. However, production systems face critical challenges: score scale inconsistency across traffic segments undermines threshold transferability, and position bias in click logs causes offline-online metric discrepancies. We propose CaliCausalRank, a unified framework that integrates training-time scale calibration, constraint-based multi-objective optimization, and robust counterfactual utility estimation. Our approach treats score calibration as a first-class training objective rather than post-hoc processing, employs Lagrangian relaxation for constraint satisfaction, and utilizes variance-reduced counterfactual estimators for reliable offline evaluation. Experiments on the Criteo and Avazu datasets demonstrate that CaliCausalRank achieves 1.1% relative AUC improvement, 31.6% calibration error reduction, and 3.2% utility gain compared to the best baseline (PairRank) while maintaining consistent performance across different traffic segments.
Authors: Yixin Liu, Shiyuan Li, Yu Zheng, Qingfeng Chen, Chengqi Zhang, Philip S. Yu, Shirui Pan
Abstract: Graph anomaly detection (GAD) is critical for identifying abnormal nodes in graph-structured data from diverse domains, including cybersecurity and social networks. The existing GAD methods often focus on the learning paradigms of "one-model-for-one-dataset", requiring dataset-specific training for each dataset to achieve optimal performance. However, this paradigm suffers from significant limitations, such as high computational and data costs, limited generalization and transferability to new datasets, and challenges in privacy-sensitive scenarios where access to full datasets or sufficient labels is restricted. To address these limitations, we propose a novel generalist GAD paradigm that aims to develop a unified model capable of detecting anomalies on multiple unseen datasets without extensive retraining/fine-tuning or dataset-specific customization. To this end, we propose ARC, a few-shot generalist GAD method that leverages in-context learning and requires only a few labeled normal samples at inference time. Specifically, ARC consists of three core modules: a feature Alignment module to unify and align features across datasets, a Residual GNN encoder to capture dataset-agnostic anomaly representations, and a cross-attentive in-Context learning module to score anomalies using few-shot normal context. Building on ARC, we further introduce ARC_zero for the zero-shot generalist GAD setting, which selects representative pseudo-normal nodes via a pseudo-context mechanism and thus enables fully label-free inference on unseen datasets. Extensive experiments on 17 real-world graph datasets demonstrate that both ARC and ARC_zero effectively detect anomalies, exhibit strong generalization ability, and perform efficiently under few-shot and zero-shot settings.
Authors: Zheng Wang, Nizar Bouguila
Abstract: Latent Dirichlet Allocation (LDA) is a foundational model for discovering latent thematic structure in discrete data, but its Dirichlet prior cannot represent the rich correlations and hierarchical relationships often present among topics. We introduce the framework of Latent Dirichlet-Tree Allocation (LDTA), a generalization of LDA that replaces the Dirichlet prior with an arbitrary Dirichlet-Tree (DT) distribution. LDTA preserves LDA's generative structure but enables expressive, tree-structured priors over topic proportions. To perform inference, we develop universal mean-field variational inference and Expectation Propagation, providing tractable updates for all DT. We reveal the vectorized nature of the two inference methods through theoretical development, and perform fully vectorized, GPU-accelerated implementations. The resulting framework substantially expands the modeling capacity of LDA while maintaining scalability and computational efficiency.
Authors: Jiayi Li, Zhaonan Wang, Flora D. Salim
Abstract: Neural operators provide fast PDE surrogates and often generalize across parameters and resolutions. However, in the short train long test setting, autoregressive rollouts can become unstable. This typically happens for two reasons: one step errors accumulate over time, and high frequency components feed back and grow. We introduce the Spectral Generator Neural Operator (SGNO), a residual time stepper that targets both effects. For the linear part, SGNO uses an exponential time differencing update in Fourier space with a learned diagonal generator. We constrain the real part of this generator to be nonpositive, so iterating the step does not amplify the linear dynamics. For nonlinear dynamics, SGNO adds a gated forcing term with channel mixing within each Fourier mode, which keeps the nonlinear update controlled. To further limit high frequency feedback, SGNO applies spectral truncation and an optional smooth mask on the forcing pathway. We derive a one step amplification bound and a finite horizon rollout error bound. The bound separates generator approximation error from nonlinear mismatch and gives sufficient conditions under which the latent $L^2$ norm does not grow across rollout steps. On APEBench spanning 1D, 2D, and 3D PDE families, SGNO achieves lower long horizon error and longer stable rollout lengths than strong neural operator baselines. Ablations confirm the roles of the generator constraint, gating, and filtering.The code is available at https://github.com/lijy32123-cloud/SGNO.
Authors: Nicholas Kuhn, Arvid Weyrauch, Lars Heyen, Achim Streit, Markus G\"otz, Charlotte Debus
Abstract: Bayesian neural networks (BNNs) are a useful tool for uncertainty quantification, but require substantially more computational resources than conventional neural networks. For non-Bayesian networks, the Lottery Ticket Hypothesis (LTH) posits the existence of sparse subnetworks that can train to the same or even surpassing accuracy as the original dense network. Such sparse networks can lower the demand for computational resources at inference, and during training. The existence of the LTH and corresponding sparse subnetworks in BNNs could motivate the development of sparse training algorithms and provide valuable insights into the underlying training process. Towards this end, we translate the LTH experiments to a Bayesian setting using common computer vision models. We investigate the defining characteristics of Bayesian lottery tickets, and extend our study towards a transplantation method connecting BNNs with deterministic Lottery Tickets. We generally find that the LTH holds in BNNs, and winning tickets of matching and surpassing accuracy are present independent of model size, with degradation at very high sparsities. However, the pruning strategy should rely primarily on magnitude, secondly on standard deviation. Furthermore, our results demonstrate that models rely on mask structure and weight initialization to varying degrees.
Authors: Samuel Fern\'andez-Mendui\~na, Eduardo Pavez, Antonio Ortega
Abstract: Despite their theoretical advantages, spectral methods based on the graph Fourier transform (GFT) are seldom used in graph neural networks (GNNs) due to the cost of computing the eigenbasis and the lack of vertex-domain locality in spectral representations. As a result, most GNNs rely on local approximations such as polynomial Laplacian filters or message passing, which limit their ability to model long-range dependencies. In this paper, we introduce a novel factorization of the GFT into operators acting on subgraphs, which are then combined via a sequence of Cauchy matrices. We use this factorization to propose a new class of spectral GNNs, which we term L2G-Net (Local-to-Global Net). Unlike existing spectral methods, which are either fully global (when they use the GFT) or local (when they use polynomial filters), L2G-Net operates by processing the spectral representations of subgraphs and then combining them via structured matrices. Our algorithm avoids full eigendecompositions, exploiting graph topology to construct the factorization with quadratic complexity in the number of nodes, scaled by the subgraph interface size. Experiments on benchmarks stressing non-local dependencies show that L2G-Net outperforms existing spectral techniques and is competitive with the state-of-the-art with orders of magnitude fewer learnable parameters.
Authors: Seyed Morteza Emadi
Abstract: Despite powering modern AI, transformers remain mysteriously brittle to train. We develop a stability theory that explains why pre-LayerNorm works, why DeepNorm uses $N^{-1/4}$ scaling, and why warmup is necessary, all from first principles. Our framework has two pillars: (1) We derive the \emph{exact} operator norm of the softmax Jacobian, $\|J_{softmax}(u/\tau)\|_{\infty\to 1} = \theta(p)/\tau$, where the balanced-mass factor $\theta(p)\in[0,1]$ quantifies attention sensitivity. (2) We introduce a block-$\infty$/RMS geometry aligned with tokenwise computation, yielding Lipschitz bounds independent of sequence length. Using this framework, we prove that pre-LN preserves identity gradient paths while post-LN compounds LayerNorm Jacobians exponentially with depth, and we show that DeepNorm's $N^{-1/4}$ emerges from the quartic structure of attention's four projection matrices. We validate our theory on 774M-parameter models and find that, contrary to the intuition that attention sharpens during training to reduce sensitivity, $\theta(p) \approx 1$ persists throughout. Transformer stability arises entirely from architectural gradient flow, not from attention dynamics. This finding changes how we reason about training: the architecture itself must handle sensitivity, not learned attention patterns.
Authors: Seyed Morteza Emadi
Abstract: Attention scores in transformers are bilinear forms $S_{ij} = x_i^\top M x_j / \sqrt{d_h}$ whose maximum magnitude governs overflow risk in low-precision training. We derive a \emph{rank-aware concentration inequality}: when the interaction matrix $M = W^Q W^{K\top}$ has rank $r \ll d$, tail probabilities for $\max_{i,j}|S_{ij}|$ decay as $\exp(-d^{2}\alpha^{2}/(\gamma r))$ rather than $\exp(-d\alpha^{2})$, where $\gamma > 1$ is a typicality parameter. For transformer attention where $r = d_h$, this yields $8$--$28\times$ tighter concentration than rank-agnostic bounds in modern architectures. We apply this result to FP8 training, deriving \emph{geometry-aware scale factors} that provide principled overflow guarantees without observing activations. The method computes per-layer scales from the spectral norm $\|W^Q W^{K\top}\|_2$ via implicit power iteration, includes a grouped query attention formulation that avoids key expansion, and remains compatible with fused attention kernels. Across GPT-2 XL to Llama-2-70B, geometry-aware scaling eliminates overflows in transient scenarios where delayed scaling fails, while achieving comparable downstream MMLU accuracy.
Authors: Reabetswe M. Nkhumise, Mohamed S. Talamali, Aditya Gilra
Abstract: Reinforcement learning (RL) has enabled major advances in fields such as robotics and natural language processing. A key challenge in RL is measuring task complexity, which is essential for creating meaningful benchmarks and designing effective curricula. While there are numerous well-established metrics for assessing task complexity in tabular settings, relatively few exist in non-tabular domains. These include (i) Statistical analysis of the performance of random policies via Random Weight Guessing (RWG), and (ii) information-theoretic metrics Policy Information Capacity (PIC) and Policy-Optimal Information Capacity (POIC), which are reliant on RWG. In this paper, we evaluate these methods using progressively difficult robotic manipulation setups, with known relative complexity, with both dense and sparse reward formulations. Our empirical results reveal that measuring complexity is still nuanced. Specifically, under the same reward formulation, PIC suggests that a two-link robotic arm setup is easier than a single-link setup - which contradicts the robotic control and empirical RL perspective whereby the two-link setup is inherently more complex. Likewise, for the same setup, POIC estimates that tasks with sparse rewards are easier than those with dense rewards. Thus, we show that both PIC and POIC contradict typical understanding and empirical results from RL. These findings highlight the need to move beyond RWG-based metrics towards better metrics that can more reliably capture task complexity in non-tabular RL with our task framework as a starting point.
Authors: Joery A. de Vries, Jinke He, Yaniv Oren, Pascal R. van der Vaart, Mathijs M. de Weerdt, Matthijs T. J. Spaan
Abstract: Optimally trading-off exploration and exploitation is the holy grail of reinforcement learning as it promises maximal data-efficiency for solving any task. Bayes-optimal agents achieve this, but obtaining the belief-state and performing planning are both typically intractable. Although deep learning methods can greatly help in scaling this computation, existing methods are still costly to train. To accelerate this, this paper proposes a variational framework for learning and planning in Bayes-adaptive Markov decision processes that coalesces variational belief learning, sequential Monte-Carlo planning, and meta-reinforcement learning. In a single-GPU setup, our new method VariBASeD exhibits favorable scaling to larger planning budgets, improving sample- and runtime-efficiency over prior methods.
Authors: Ziheng Chen, Bernhard Sch\"olkopf, Nicu Sebe
Abstract: Hyperbolic spaces provide a natural geometry for representing hierarchical and tree-structured data due to their exponential volume growth. To leverage these benefits, neural networks require intrinsic and efficient components that operate directly in hyperbolic space. In this work, we lift two core components of neural networks, Multinomial Logistic Regression (MLR) and Fully Connected (FC) layers, into hyperbolic space via Busemann functions, resulting in Busemann MLR (BMLR) and Busemann FC (BFC) layers with a unified mathematical interpretation. BMLR provides compact parameters, a point-to-horosphere distance interpretation, batch-efficient computation, and a Euclidean limit, while BFC generalizes FC and activation layers with comparable complexity. Experiments on image classification, genome sequence learning, node classification, and link prediction demonstrate improvements in effectiveness and efficiency over prior hyperbolic layers. The code is available at https://github.com/GitZH-Chen/HBNN.
Authors: Jian Qian, Shu Ge
Abstract: Despite the widespread use of boosting in structured prediction, a general theoretical understanding of aggregation beyond scalar losses remains incomplete. We study vector-valued and conditional density prediction under general divergences and identify stability conditions under which aggregation amplifies weak guarantees into strong ones. We formalize this stability property as \emph{$(\alpha,\beta)$-boostability}. We show that geometric median aggregation achieves $(\alpha,\beta)$-boostability for a broad class of divergences, with tradeoffs that depend on the underlying geometry. For vector-valued prediction and conditional density estimation, we characterize boostability under common divergences ($\ell_1$, $\ell_2$, $\TV$, and $\Hel$) with geometric median, revealing a sharp distinction between dimension-dependent and dimension-free regimes. We further show that while KL divergence is not directly boostable via geometric median aggregation, it can be handled indirectly through boostability under Hellinger distance. Building on these structural results, we propose a generic boosting framework \textsc{GeoMedBoost} based on exponential reweighting and geometric-median aggregation. Under a weak learner condition and $(\alpha,\beta)$-boostability, we obtain exponential decay of the empirical divergence exceedance error. Our framework recovers classical algorithms such as \textsc{MedBoost}, \textsc{AdaBoost}, and \textsc{SAMME} as special cases, and provides a unified geometric view of boosting for structured prediction.
Authors: Rajesh Rajagopalamenon, Unnikrishnan Cheramangalath
Abstract: Knowledge Graph(KG) has gained traction as a machine-readable organization of real-world knowledge for analytics using artificial intelligence systems. Graph Neural Network(GNN), is proven to be an effective KG embedding technique that enables various downstream tasks like link prediction, node classification, and graph classification. The focus of research in both KG embedding and GNNs has been mostly oriented towards simple graphs with binary relations. However, real-world knowledge bases have a significant share of complex and n-ary facts that cannot be represented by binary edges. More specifically, real-world knowledge bases are often a mix of two types of n-ary facts - (i) that require hyperedges and (ii) that require hyper-relational edges. Though there are research efforts catering to these n-ary fact types, they are pursued independently for each type. We propose $H$yper$E$dge $H$yper-$R$elational edge $GNN$(HEHRGNN), a unified embedding model for n-ary relational KGs with both hyperedges and hyper-relational edges. The two main components of the model are i)HEHR unified fact representation format, and ii)HEHRGNN encoder, a GNN-based encoder with a novel message propagation model capable of capturing complex graph structures comprising both hyperedges and hyper-relational edges. The experimental results of HEHRGNN on link prediction tasks show its effectiveness as a unified embedding model, with inductive prediction capability, for link prediction across real-world datasets having different types of n-ary facts. The model also shows improved link prediction performance over baseline models for hyperedge and hyper-relational datasets.
Authors: Hao Lu, Onur C. Koyun, Yongxin Guo, Zhengjie Zhu, Abbas Alili, Metin Nafi Gurcan
Abstract: Vector-quantized autoencoders deliver high-fidelity latents but suffer inherent flaws: the quantizer is non-differentiable, requires straight-through hacks, and is prone to collapse. We address these issues at the root by replacing VQ with a simple, principled, and fully differentiable alternative: an online PCA bottleneck trained via Oja's rule. The resulting model, PCA-VAE, learns an orthogonal, variance-ordered latent basis without codebooks, commitment losses, or lookup noise. Despite its simplicity, PCA-VAE exceeds VQ-GAN and SimVQ in reconstruction quality on CelebAHQ while using 10-100x fewer latent bits. It also produces naturally interpretable dimensions (e.g., pose, lighting, gender cues) without adversarial regularization or disentanglement objectives. These results suggest that PCA is a viable replacement for VQ: mathematically grounded, stable, bit-efficient, and semantically structured, offering a new direction for generative models beyond vector quantization.
Authors: Yujiao Yang
Abstract: Large language models (LLMs) have demonstrated strong capabilities in complex reasoning tasks, yet their decision-making processes remain difficult to interpret. Existing explanation methods often lack trustworthy structural insight and are limited to single-instance analysis, failing to reveal reasoning stability and systematic failure mechanisms. To address these limitations, we propose the Trustworthy Unified Explanation Framework (TRUE), which integrates executable reasoning verification, feasible-region directed acyclic graph (DAG) modeling, and causal failure mode analysis. At the instance level, we redefine reasoning traces as executable process specifications and introduce blind execution verification to assess operational validity. At the local structural level, we construct feasible-region DAGs via structure-consistent perturbations, enabling explicit characterization of reasoning stability and the executable region in the local input space. At the class level, we introduce a causal failure mode analysis method that identifies recurring structural failure patterns and quantifies their causal influence using Shapley values. Extensive experiments across multiple reasoning benchmarks demonstrate that the proposed framework provides multi-level, verifiable explanations, including executable reasoning structures for individual instances, feasible-region representations for neighboring inputs, and interpretable failure modes with quantified importance at the class level. These results establish a unified and principled paradigm for improving the interpretability and reliability of LLM reasoning systems.
Authors: Yangchen Zeng
Abstract: Recent generative recommendation frameworks have demonstrated remarkable scaling potential by reformulating item prediction as autoregressive Semantic ID (SID) generation. However, existing methods primarily rely on shallow behavioral signals, encoding items solely through surface-level textual features such as titles and descriptions. This reliance results in a critical Shallow Interest problem: the model fails to capture the latent, semantically rich interests underlying user interactions, limiting both personalization depth and recommendation interpretability. DeepInterestGR introduces three key innovations: (1) Multi-LLM Interest Mining (MLIM): We leverage multiple frontier LLMs along with their multi-modal variants to extract deep textual and visual interest representations through Chain-of-Thought prompting. (2) Reward-Labeled Deep Interest (RLDI): We employ a lightweight binary classifier to assign reward labels to mined interests, enabling effective supervision signals for reinforcement learning. (3) Interest-Enhanced Item Discretization (IEID): The curated deep interests are encoded into semantic embeddings and quantized into SID tokens via RQ-VAE. We adopt a two-stage training pipeline: supervised fine-tuning aligns the generative model with deep interest signals and collaborative filtering patterns, followed by reinforcement learning with GRPO optimized by our Interest-Aware Reward. Experiments on three Amazon Review benchmarks demonstrate that DeepInterestGR consistently outperforms state-of-the-art baselines across HR@K and NDCG@K metrics.
Authors: Alexey Kroshnin, Alexandra Suvorikova
Abstract: Density-adaptive domain discretization is essential for high-utility privacy-preserving analytics but remains challenging under Local Differential Privacy (LDP) due to the privacy-budget costs associated with iterative refinement. We propose a novel framework, Semi-Local Differential Privacy (SLDP), that assigns a privacy region to each user based on local density and defines adjacency by the potential movement of a point within its privacy region. We present an interactive $(\varepsilon, \delta)$-SLDP protocol, orchestrated by an honest-but-curious server over a public channel, to estimate these regions privately. Crucially, our framework decouples the privacy cost from the number of refinement iterations, allowing for high-resolution grids without additional privacy budget cost. We experimentally demonstrate the framework's effectiveness on estimation tasks across synthetic and real-world datasets.
Authors: Peter Romero, Fernando Mart\'inez-Plumed, Zachary R. Tyler, Matthieu T\'eh\'enan, Sipeng Chen, \'Alvaro David G\'omez Ant\'on, Luning Sun, Manuel Cebrian, Lexin Zhou, Yael Moros Daval, Daniel Romero-Alvarado, F\'elix Mart\'i P\'erez, Kevin Wei, Jos\'e Hern\'andez-Orallo
Abstract: Comparing AI models to "human level" is often misleading when benchmark scores are incommensurate or human baselines are drawn from a narrow population. To address this, we propose a framework that calibrates items against the 'world population' and report performance on a common, human-anchored scale. Concretely, we build on a set of multi-level scales for different capabilities where each level should represent a probability of success of the whole world population on a logarithmic scale with a base $B$. We calibrate each scale for each capability (reasoning, comprehension, knowledge, volume, etc.) by compiling publicly released human test data spanning education and reasoning benchmarks (PISA, TIMSS, ICAR, UKBioBank, and ReliabilityBench). The base $B$ is estimated by extrapolating between samples with two demographic profiles using LLMs, with the hypothesis that they condense rich information about human populations. We evaluate the quality of different mappings using group slicing and post-stratification. The new techniques allow for the recalibration and standardization of scales relative to the whole-world population.
Authors: Abdullah Caglar Oksuz, Anisa Halimi, Erman Ayday
Abstract: Membership inference attacks (MIAs) threaten the privacy of machine learning models by revealing whether a specific data point was used during training. Existing MIAs often rely on impractical assumptions such as access to public datasets, shadow models, confidence scores, or training data distribution knowledge and making them vulnerable to defenses like confidence masking and adversarial regularization. Label-only MIAs, even under strict constraints suffer from high query requirements per sample. We propose a cost-effective label-only MIA framework based on transferability and model extraction. By querying the target model M using active sampling, perturbation-based selection, and synthetic data, we extract a functionally similar surrogate S on which membership inference is performed. This shifts query overhead to a one-time extraction phase, eliminating repeated queries to M . Operating under strict black-box constraints, our method matches the performance of state-of-the-art label-only MIAs while significantly reducing query costs. On benchmarks including Purchase, Location, and Texas Hospital, we show that a query budget equivalent to testing $\approx1\%$ of training samples suffices to extract S and achieve membership inference accuracy within $\pm1\%$ of M . We also evaluate the effectiveness of standard defenses proposed for label-only MIAs against our attack.
Authors: Sacchit Kale, Piyushi Manupriya, Pierre Marion, Francis bach, Anant Raj
Abstract: Gradient descent and stochastic gradient descent are central to modern machine learning, yet their behavior under large step sizes remains theoretically unclear. Recent work suggests that acceleration often arises near the edge of stability, where optimization trajectories become unstable and difficult to analyze. Existing results for separable logistic regression achieve faster convergence by explicitly leveraging such unstable regimes through constant or adaptive large step sizes. In this paper, we show that instability is not inherent to acceleration. We prove that gradient descent with a simple, non-adaptive increasing step-size schedule achieves exponential convergence for separable logistic regression under a margin condition, while remaining entirely within a stable optimization regime. The resulting method is anytime and does not require prior knowledge of the optimization horizon or target accuracy. We also establish exponential convergence of stochastic gradient descent using a lightweight adaptive step-size rule that avoids line search and specialized procedures, improving upon existing polynomial-rate guarantees. Together, our results demonstrate that carefully structured step-size growth alone suffices to obtain exponential acceleration for both gradient descent and stochastic gradient descent.
Authors: J. Fran\c{c}ois, L. Ravera
Abstract: Transformer models contain substantial internal redundancy arising from coordinate-dependent representations and continuous symmetries, in model space and in head space, respectively. While recent approaches address this by explicitly breaking symmetry, we propose a complementary framework based on symmetry reduction. We reformulate representations, attention mechanisms, and optimization dynamics in terms of invariant relational quantities, eliminating redundant degrees of freedom by construction. This perspective yields architectures that operate directly on relational structures, providing a principled geometric framework for reducing parameter redundancy and analyzing optimization.
Authors: Philip Mortimer, Cristiana Diaconu, Tommy Rochussen, Bruno Mlodozeniec, Richard E. Turner
Abstract: Neural Processes (NPs), and specifically Transformer Neural Processes (TNPs), have demonstrated remarkable performance across tasks ranging from spatiotemporal forecasting to tabular data modelling. However, many of these applications are inherently sequential, involving continuous data streams such as real-time sensor readings or database updates. In such settings, models should support cheap, incremental updates rather than recomputing internal representations from scratch for every new observation -- a capability existing TNP variants lack. Drawing inspiration from Large Language Models, we introduce the Incremental TNP (incTNP). By leveraging causal masking, Key-Value (KV) caching, and a data-efficient autoregressive training strategy, incTNP matches the predictive performance of standard TNPs while reducing the computational cost of updates from quadratic to linear time complexity. We empirically evaluate our model on a range of synthetic and real-world tasks, including tabular regression and temperature prediction. Our results show that, surprisingly, incTNP delivers performance comparable to -- or better than -- non-causal TNPs while unlocking orders-of-magnitude speedups for sequential inference. Finally, we assess the consistency of the model's updates -- by adapting a metric of ``implicit Bayesianness", we show that incTNP retains a prediction rule as implicitly Bayesian as standard non-causal TNPs, demonstrating that incTNP achieves the computational benefits of causal masking without sacrificing the consistency required for streaming inference.
Authors: Stephen Zhewen Lu, Aakarsh Vermani, Kohei Sanno, Jiarui Lu, Frederick A Matsen, Milind Jagota, Yun S. Song
Abstract: Common deep learning approaches for antibody engineering focus on modeling the marginal distribution of sequences. By treating sequences as independent samples, however, these methods overlook affinity maturation as a rich and largely untapped source of information about the evolutionary process by which antibodies explore the underlying fitness landscape. In contrast, classical phylogenetic models explicitly represent evolutionary dynamics but lack the expressivity to capture complex epistatic interactions. We bridge this gap with CoSiNE, a continuous-time Markov chain parameterized by a deep neural network. Mathematically, we prove that CoSiNE provides a first-order approximation to the intractable sequential point mutation process, capturing epistatic effects with an error bound that is quadratic in branch length. Empirically, CoSiNE outperforms state-of-the-art language models in zero-shot variant effect prediction by explicitly disentangling selection from context-dependent somatic hypermutation. Finally, we introduce Guided Gillespie, a classifier-guided sampling scheme that steers CoSiNE at inference time, enabling efficient optimization of antibody binding affinity toward specific antigens.
Authors: Ilan Doron-Arad, Elchanan Mossel
Abstract: Theoretical analyses of Empirical Risk Minimization (ERM) are standardly framed within the Real-RAM model of computation. In this setting, training even simple neural networks is known to be $\exists \mathbb{R}$-complete -- a complexity class believed to be harder than NP, that characterizes the difficulty of solving systems of polynomial inequalities over the real numbers. However, this algebraic framework diverges from the reality of digital computation with finite-precision hardware. In this work, we analyze the theoretical complexity of ERM under a realistic bit-level model ($\mathsf{ERM}_{\text{bit}}$), where network parameters and inputs are constrained to be rational numbers with polynomially bounded bit-lengths. Under this model, we reveal a sharp dichotomy in tractability governed by the network's activation function. We prove that for deep networks with {\em any} polynomial activations with rational coefficients and degree at least $2$, the bit-complexity of training is severe: deciding $\mathsf{ERM}_{\text{bit}}$ is $\#P$-Hard, hence believed to be strictly harder than NP-complete problems. Furthermore, we show that determining the sign of a single partial derivative of the empirical loss function is intractable (unlikely in BPP), and deciding a specific bit in the gradient is $\#P$-Hard. This provides a complexity-theoretic perspective for the phenomenon of exploding and vanishing gradients. In contrast, we show that for piecewise-linear activations such as ReLU, the precision requirements remain manageable: $\mathsf{ERM}_{\text{bit}}$ is contained within NP (specifically NP-complete), and standard backpropagation runs in polynomial time. Our results demonstrate that finite-precision constraints are not merely implementation details but fundamental determinants of learnability.
Authors: Junjie Oscar Yin, John X. Morris, Vitaly Shmatikov, Sewon Min, Hannaneh Hajishirzi
Abstract: Detecting LLM training data is generally framed as a membership inference attack (MIA) problem. However, conventional MIAs operate passively on fixed model weights, using log-likelihoods or text generations. In this work, we introduce \textbf{Active Data Reconstruction Attack} (ADRA), a family of MIA that actively induces a model to reconstruct a given text through training. We hypothesize that training data are \textit{more reconstructible} than non-members, and the difference in their reconstructibility can be exploited for membership inference. Motivated by findings that reinforcement learning (RL) sharpens behaviors already encoded in weights, we leverage on-policy RL to actively elicit data reconstruction by finetuning a policy initialized from the target model. To effectively use RL for MIA, we design reconstruction metrics and contrastive rewards. The resulting algorithms, \textsc{ADRA} and its adaptive variant \textsc{ADRA+}, improve both reconstruction and detection given a pool of candidate data. Experiments show that our methods consistently outperform existing MIAs in detecting pre-training, post-training, and distillation data, with an average improvement of 10.7\% over the previous runner-up. In particular, \MethodPlus~improves over Min-K\%++ by 18.8\% on BookMIA for pre-training detection and by 7.6\% on AIME for post-training detection.
Authors: Haoyu Yang, Haoxing Ren
Abstract: Inverse lithography (ILT) is critical for modern semiconductor manufacturing but suffers from highly non-convex objectives that often trap optimization in poor local minima. Generative AI has been explored to warm-start ILT, yet most approaches train deterministic image-to-image translators to mimic sub-optimal datasets, providing limited guidance for escaping non-convex traps during refinement. We reformulate mask synthesis as conditional sampling: a generator learns a distribution over masks conditioned on the design and proposes multiple candidates. The generator is first pretrained with WGAN plus a reconstruction loss, then fine-tuned using Group Relative Policy Optimization (GRPO) with an ILT-guided imitation loss. At inference, we sample a small batch of masks, run fast batched ILT refinement, evaluate lithography metrics (e.g., EPE, process window), and select the best candidate. On \texttt{LithoBench} dataset, the proposed hybrid framework reduces EPE violations under a 3\,nm tolerance and roughly doubles throughput versus a strong numerical ILT baseline, while improving final mask quality. We also present over 20\% EPE improvement on \texttt{ICCAD13} contest cases with 3$\times$ speedup over the SOTA numerical ILT solver. By learning to propose ILT-friendly initializations, our approach mitigates non-convexity and advances beyond what traditional solvers or GenAI can achieve.
Authors: Vibhas Kumar Vats, David J. Crandall, Samuel Goree
Abstract: AI training datasets will inevitably contain AI-generated examples, leading to ``feedback'' in which the output of one model impacts the training of another. It is known that such iterative feedback can lead to model collapse, yet the mechanisms underlying this degeneration remain poorly understood. Here we show that a broad class of feedback processes converges to a low-dimensional invariant structure in latent space, a phenomenon we call neural resonance. By modeling iterative feedback as a Markov Chain, we show that two conditions are needed for this resonance to occur: ergodicity of the feedback process and directional contraction of the latent representation. By studying diffusion models on MNIST and ImageNet, as well as CycleGAN and an audio feedback experiment, we map how local and global manifold geometry evolve, and we introduce an eight-pattern taxonomy of collapse behaviors. Neural resonance provides a unified explanation for long-term degenerate behavior in generative models and provides practical diagnostics for identifying, characterizing, and eventually mitigating collapse.
Authors: Jiahao Zhang, Lujing Zhang, Keltin Grimes, Zhuohao Yu, Gokul Swamy, Zhiwei Steven Wu
Abstract: A recurring challenge in preference fine-tuning (PFT) is handling $\textit{intransitive}$ (i.e., cyclic) preferences. Intransitive preferences often stem from either $\textit{(i)}$ inconsistent rankings along a single objective or $\textit{(ii)}$ scalarizing multiple objectives into a single metric. Regardless of their source, the downstream implication of intransitive preferences is the same: there is no well-defined optimal policy, breaking a core assumption of the standard PFT pipeline. In response, we propose a novel, game-theoretic solution concept -- the $\textit{Maximum Entropy Blackwell Winner}$ ($\textit{MaxEntBW}$) -- that is well-defined under multi-objective intransitive preferences. To enable computing MaxEntBWs at scale, we derive $\texttt{PROSPER}$: a provably efficient PFT algorithm. Unlike prior self-play techniques, $\texttt{PROSPER}$ directly handles multiple objectives without requiring scalarization. We then apply $\texttt{PROSPER}$ to the problem of fine-tuning large language models (LLMs) from multi-objective LLM-as-a-Judge feedback (e.g., rubric-based judges), a setting where both sources of intransitivity arise. We find that $\texttt{PROSPER}$ outperforms all baselines considered across both instruction following and general chat benchmarks, releasing trained model checkpoints at the 7B and 3B parameter scales.
Authors: David Li, Nikita Gushchin, Dmitry Abulkhanov, Eric Moulines, Ivan Oseledets, Maxim Panov, Alexander Korotin
Abstract: Diffusion Language Models (DLMs) have recently achieved strong results in text generation. However, their multi-step sampling leads to slow inference, limiting practical use. To address this, we extend Inverse Distillation, a technique originally developed to accelerate continuous diffusion models, to the discrete setting. Nonetheless, this extension introduces both theoretical and practical challenges. From a theoretical perspective, the inverse distillation objective lacks uniqueness guarantees, which may lead to suboptimal solutions. From a practical standpoint, backpropagation in the discrete space is non-trivial and often unstable. To overcome these challenges, we first provide a theoretical result demonstrating that our inverse formulation admits a unique solution, thereby ensuring valid optimization. We then introduce gradient-stable relaxations to support effective training. As a result, experiments on multiple DLMs show that our method, Inverse-distilled Diffusion Language Models (IDLM), reduces the number of inference steps by 4x-64x, while preserving the teacher model's entropy and generative perplexity.
Authors: Hui He, Hezhe Qiao, Yutong Chen, Kun Yi, Guansong Pang
Abstract: Current time series foundation models (TSFMs) primarily focus on learning prevalent and regular patterns within a predefined time or frequency domain to enable supervised downstream tasks (e.g., forecasting). Consequently, they are often ineffective for inherently unsupervised downstream tasks-such as time series anomaly detection (TSAD), which aims to identify rare, irregular patterns. This limitation arises because such abnormal patterns can closely resemble the regular patterns when presented in the same time/frequency domain. To address this issue, we introduce TimeRadar, an innovative TSFM built in a fractional time-frequency domain to support generalist TSAD across diverse unseen datasets. Our key insight is that rotating a time series into a data-dependent fractional time-frequency representation can adaptively differentiate the normal and abnormal signals across different datasets. To this end, a novel component, namely Fractionally modulated Time-Frequency Reconstruction (FTFRecon), is proposed in TimeRadar to leverage a learnable fractional order to rotate the time series to the most pronounced angle between a continuous time and frequency domain for accurate data reconstruction. This provides adaptive data reconstruction in an optimal time-frequency domain for each data input, enabling effective differentiation of the unbounded abnormal patterns from the regular ones across datasets, including unseen datasets. To allow TimeRadar to model local abnormality that is not captured by the global data reconstruction, we further introduce a Contextual Deviation Learning (CDL) component to model the local deviation of the input relative to its contextual time series data in the rotatable domain.
Authors: Alejandro Parada-Mayorga, Alejandro Ribeiro, Juan Bazerque
Abstract: Integral operators play a central role in signal processing, underpinning classical convolution, and filtering on continuous network models such as graphons. While these operators are traditionally analyzed through spectral decompositions, their connection to reproducing kernel Hilbert spaces (RKHS) has not been systematically explored within the algebraic signal processing framework. In this paper, we develop a comprehensive theory showing that the range of integral operators naturally induces RKHS convolutional signal models whose reproducing kernels are determined by a box product of the operator symbols. We characterize the algebraic and spectral properties of these induced RKHS and show that polynomial filtering with integral operators corresponds to iterated box products, giving rise to a unital kernel algebra. This perspective yields pointwise RKHS representations of filters via the reproducing property, providing an alternative to operator-based implementations. Our results establish precise connections between eigendecompositions and RKHS representations in graphon signal processing, extend naturally to directed graphons, and enable novel spatial--spectral localization results. Furthermore, we show that when the spectral domain is a subset of the original domain of the signals, optimal filters for regularized learning problems admit finite-dimensional RKHS representations, providing a principled foundation for learnable filters in integral-operator-based neural architectures.
Authors: Wei Tao, Yang Dai, Jincai Huang, Qing Tao
Abstract: Crafting adversarial examples can be formulated as an optimization problem. While sign-based optimizers such as I-FGSM and MI-FGSM have become the de facto standard for the induced optimization problems, there still exist several unsolved problems in theoretical grounding and practical reliability especially in non-convergence and instability, which inevitably influences their transferability. Contrary to the expectation, we observe that the attack success rate may degrade sharply when more number of iterations are conducted. In this paper, we address these issues from an optimization perspective. By reformulating the sign-based optimizer as a specific coordinate-wise gradient descent, we argue that one cause for non-convergence and instability is their non-decaying step-size scheduling. Based upon this viewpoint, we propose a series of new attack algorithms that enforce Monotonically Decreasing Coordinate-wise Step-sizes (MDCS) within sign-based optimizers. Typically, we further provide theoretical guarantees proving that MDCS-MI attains an optimal convergence rate of $O(1/\sqrt{T})$, where $T$ is the number of iterations. Extensive experiments on image classification and cross-modal retrieval tasks demonstrate that our approach not only significantly improves transferability but also enhances attack stability compared to state-of-the-art sign-based methods.
Authors: Wei Chen, Junle Chen, Yuqian Wu, Yuxuan Liang, Xiaofang Zhou
Abstract: Spatio-temporal forecasting is fundamental to intelligent systems in transportation, climate science, and urban planning. However, training deep learning models on the massive, often redundant, datasets from these domains presents a significant computational bottleneck. Existing solutions typically focus on optimizing model architectures or optimizers, while overlooking the inherent inefficiency of the training data itself. This conventional approach of iterating over the entire static dataset each epoch wastes considerable resources on easy-to-learn or repetitive samples. In this paper, we explore a novel training-efficiency techniques, namely learning from complexity with dynamic sample pruning, ST-Prune, for spatio-temporal forecasting. Through dynamic sample pruning, we aim to intelligently identify the most informative samples based on the model's real-time learning state, thereby accelerating convergence and improving training efficiency. Extensive experiments conducted on real-world spatio-temporal datasets show that ST-Prune significantly accelerates the training speed while maintaining or even improving the model performance, and it also has scalability and universality.
Authors: Michele Caprio, Katerina Papagiannouli, Siu Lun Chau, Sayan Mukherjee
Abstract: We propose a robust Bayesian formulation of random feature (RF) regression that accounts explicitly for prior and likelihood misspecification via Huber-style contamination sets. Starting from the classical equivalence between ridge-regularized RF training and Bayesian inference with Gaussian priors and likelihoods, we replace the single prior and likelihood with $\epsilon$- and $\eta$-contaminated credal sets, respectively, and perform inference using pessimistic generalized Bayesian updating. We derive explicit and tractable bounds for the resulting lower and upper posterior predictive densities. These bounds show that, when contamination is moderate, prior and likelihood ambiguity effectively acts as a direct contamination of the posterior predictive distribution, yielding uncertainty envelopes around the classical Gaussian predictive. We introduce an Imprecise Highest Density Region (IHDR) for robust predictive uncertainty quantification and show that it admits an efficient outer approximation via an adjusted Gaussian credible interval. We further obtain predictive variance bounds (under a mild truncation approximation for the upper bound) and prove that they preserve the leading-order proportional-growth asymptotics known for RF models. Together, these results establish a robustness theory for Bayesian random features: predictive uncertainty remains computationally tractable, inherits the classical double-descent phase structure, and is improved by explicit worst-case guarantees under bounded prior and likelihood misspecification.
Authors: Frida J{\o}rgensen, Nina Weng, Siavash Bigdeli
Abstract: Labeling bias arises during data collection due to resource limitations or unconscious bias, leading to unequal label error rates across subgroups or misrepresentation of subgroup prevalence. Most fairness constraints assume training labels reflect the true distribution, rendering them ineffective when labeling bias is present; leaving a challenging question, that \textit{how can we detect such labeling bias?} In this work, we investigate whether influence functions can be used to detect labeling bias. Influence functions estimate how much each training sample affects a model's predictions by leveraging the gradient and Hessian of the loss function -- when labeling errors occur, influence functions can identify wrongly labeled samples in the training set, revealing the underlying failure mode. We develop a sample valuation pipeline and test it first on the MNIST dataset, then scaled to the more complex CheXpert medical imaging dataset. To examine label noise, we introduced controlled errors by flipping 20\% of the labels for one class in the dataset. Using a diagonal Hessian approximation, we demonstrated promising results, successfully detecting nearly 90\% of mislabeled samples in MNIST. On CheXpert, mislabeled samples consistently exhibit higher influence scores. These results highlight the potential of influence functions for identifying label errors.
Authors: Wei Chen, Rui Ding, Bojun Huang, Yang Zhang, Qiang Fu, Yuxuan Liang, Han Shi, Dongmei Zhang
Abstract: Supervised causal learning has shown promise in causal discovery, yet it often struggles with generalization across diverse interventional settings, particularly when intervention targets are unknown. To address this, we propose TICL (Test-time Interventional Causal Learning), a novel method that synergizes Test-Time Training with Joint Causal Inference. Specifically, we design a self-augmentation strategy to generate instance-specific training data at test time, effectively avoiding distribution shifts. Furthermore, by integrating joint causal inference, we developed a PC-inspired two-phase supervised learning scheme, which effectively leverages self-augmented training data while ensuring theoretical identifiability. Extensive experiments on bnlearn benchmarks demonstrate TICL's superiority in multiple aspects of causal discovery and intervention target detection.
Authors: Abhinav Moudgil, Boris Knyazev, Eugene Belilovsky
Abstract: Learned optimizers are powerful alternatives to hand-designed update rules like Adam, yet they have seen limited practical adoption since they often fail to meta-generalize beyond their training distribution and incur high meta-training cost. For instance, prior work, VeLO, scaled meta-training to 4,000 TPU months ($\sim$10$\times$ GPT-3 compute) to meta-train a general-purpose optimizer but it failed to generalize beyond 600M parameters tasks. In this work, we present a surprising finding: by crafting a simple normalized optimizer architecture and augmenting meta-training, it becomes feasible to meta-train a performant general-purpose learned update rule on a tiny fraction of VeLO compute, 4.5 GPU hours to be precise. Our learned update rule scales stably to a billion-scale pretraining task (GPT-3 XL 1.3B) which is six orders of magnitude larger than its meta-training distribution. Furthermore, it shows strong performance across diverse out-of-distribution tasks and is compatible with modern optimization harness that includes orthogonalization, distinct update rules for input-output and hidden weights, and decoupled weight decay. In all, this work paves the way for practically applicable learnable optimization algorithms, unlocking exploration of richer meta-training and data curation recipes to further improve performance.
Authors: O\u{g}uz Kaan Y\"uksel, Rodrigo Alvarez Lucendo, Nicolas Flammarion
Abstract: This paper introduces a high-order Markov chain task to investigate how transformers learn to integrate information from multiple past positions with varying statistical significance. We demonstrate that transformers learn this task incrementally: each stage is defined by the acquisition of specific information through sparse attention patterns. Notably, we identify a shift in learning dynamics from competitive, where heads converge on the most statistically dominant pattern, to cooperative, where heads specialize in distinct patterns. We model these dynamics using simplified differential equations that characterize the trajectory and prove stage-wise convergence results. Our analysis reveals that transformers ascend a complexity ladder by passing through simpler, misspecified hypothesis classes before reaching the full model class. We further show that early stopping acts as an implicit regularizer, biasing the model toward these simpler classes. These results provide a theoretical foundation for the emergence of staged learning and complex behaviors in transformers, offering insights into generalization for natural language processing and algorithmic reasoning.
Authors: Saba Kublashvili
Abstract: I introduce Virtual Parameter Sharpening (VPS), an inference-time technique that augments frozen transformer linear layers with dynamic, activation-conditioned low-rank perturbations. Unlike parameter-efficient fine-tuning methods such as LoRA, which learn static low-rank adapters, VPS constructs its perturbation factors on the fly from batch activation statistics and optional gradient signals, enabling test-time adaptation without persistent parameter updates. The perturbation takes the form Delta W = gamma * W^T V U^T W, where selector matrices U and V are constructed via sparse activation-guided selection or Sylvester-coupled regression. We provide a theoretical analysis of the perturbation's spectral properties and describe an adaptive policy system that modulates perturbation magnitude based on activation energy and token-level entropy. This system incorporates multi-objective verification with iterative refinement for tasks with ground-truth supervision. We present the complete algorithmic framework, analyze its mathematical foundations, and discuss the mechanisms by which activation-conditioned computation may enhance reasoning capabilities in large language models. Implementation and experimental code are available at https://github.com/Saba-Kublashvili/vps-virtual-parameter-synthesis .
URLs: https://github.com/Saba-Kublashvili/vps-virtual-parameter-synthesis
Authors: Ilan Doron-Arad, Idan Mehalel, Elchanan Mossel
Abstract: Realizable online regression can behave very differently from online classification. Even without any margin or stochastic assumptions, realizability may enforce horizon-free (finite) cumulative loss under metric-like losses, even when the analogous classification problem has an infinite mistake bound. We study realizable online regression in the adversarial model under losses that satisfy an approximate triangle inequality (approximate pseudo-metrics). Recent work of Attias et al. shows that the minimax realizable cumulative loss is characterized by the scaled Littlestone/online dimension $\mathbb{D}_{\mathrm{onl}}$, but this quantity can be difficult to analyze. Our main contribution is a generic potential method that upper bounds $\mathbb{D}_{\mathrm{onl}}$ by a concrete Dudley-type entropy integral that depends only on covering numbers of the hypothesis class under the induced sup pseudo-metric. We define an \emph{entropy potential} $\Phi(\mathcal{H})=\int_{0}^{diam(\mathcal{H})} \log N(\mathcal{H},\varepsilon)\,d\varepsilon$, where $N(\mathcal{H},\varepsilon)$ is the $\varepsilon$-covering number of $\mathcal{H}$, and show that for every $c$-approximate pseudo-metric loss, $\mathbb{D}_{\mathrm{onl}}(\mathcal{H})\le O(c)\,\Phi(\mathcal{H})$. In particular, polynomial metric entropy implies $\Phi(\mathcal{H})<\infty$ and hence a horizon-free realizable cumulative-loss bound with transparent dependence on effective dimension. We illustrate the method on two families. We prove a sharp $q$-vs.-$d$ dichotomy for realizable online learning (finite and efficiently achievable $\Theta_{d,q}(L^d)$ total loss for $L$-Lipschitz regression iff $q>d$, otherwise infinite), and for bounded-norm $k$-ReLU networks separate regression (finite loss, even $\widetilde O(k^2)$, and $O(1)$ for one ReLU) from classification (impossible already for $k=2,d=1$).
Authors: Teresa Yeo, Myeongho Jeon, Dulaj Weerakoon, Rui Qiao, Alok Prakash, Armando Solar-Lezama, Archan Misra
Abstract: We present a method for generating training data for reinforcement learning with verifiable rewards to improve small open-weights language models on mathematical tasks. Existing data generation approaches rely on open-loop pipelines and fixed modifications that do not adapt to the model's capabilities. Furthermore, they typically operate directly on word problems, limiting control over problem structure. To address this, we perform modifications in a symbolic problem space, representing each problem as a set of symbolic variables and constraints (e.g., via algebraic frameworks such as SymPy or SMT formulations). This representation enables precise control over problem structure, automatic generation of ground-truth solutions, and decouples mathematical reasoning from linguistic realization. We also show that this results in more diverse generations. To adapt the problem difficulty to the model, we introduce a closed-loop framework that learns modification strategies through prompt optimization in symbolic space. Experimental results demonstrate that both adaptive problem generation and symbolic representation modifications contribute to improving the model's math solving ability.
Authors: Afsana Khan, Marijn ten Thij, Guangzhi Tang, Anna Wilbik
Abstract: Federated learning (FL) is a privacy-preserving machine learning paradigm that enables multiple parties to collaboratively train models on privately owned data without sharing raw information. While standard FL typically addresses either horizontal or vertical data partitions, many real-world scenarios exhibit a complex hybrid distribution. This paper proposes Hybrid Federated Learning (HybridFL) to address data split both horizontally across disjoint users and vertically across complementary feature sets. We evaluate HybridFL in a financial crime detection context, where a transaction party holds transaction-level attributes and multiple banks maintain private account-level features. By integrating horizontal aggregation and vertical feature fusion, the proposed architecture enables joint learning while strictly preserving data locality. Experiments on AMLSim and SWIFT datasets demonstrate that HybridFL significantly outperforms the transaction-only local model and achieves performance comparable to a centralized benchmark.
Authors: Yangyi Fang, Jiaye Lin, Xiaoliang Fu, Cong Qin, Haolin Shi, Chaowen Hu, Lu Pan, Ke Zeng, Xunliang Cai
Abstract: Reinforcement Learning with Verifiable Rewards (RLVR) has proven effective for Large Language Model (LLM) reasoning, yet current methods face key challenges in resource allocation and policy optimization dynamics: (i) uniform rollout allocation ignores gradient variance heterogeneity across problems, and (ii) the softmax policy structure causes gradient attenuation for high-confidence correct actions, while excessive gradient updates may destabilize training. Therefore, we propose DynaMO, a theoretically-grounded dual-pronged optimization framework. At the sequence level, we prove that uniform allocation is suboptimal and derive variance-minimizing allocation from the first principle, establishing Bernoulli variance as a computable proxy for gradient informativeness. At the token level, we develop gradient-aware advantage modulation grounded in theoretical analysis of gradient magnitude bounds. Our framework compensates for gradient attenuation of high-confidence correct actions while utilizing entropy changes as computable indicators to stabilize excessive update magnitudes. Extensive experiments conducted on a diverse range of mathematical reasoning benchmarks demonstrate consistent improvements over strong RLVR baselines. Our implementation is available at: \href{https://anonymous.4open.science/r/dynamo-680E/README.md}{https://anonymous.4open.science/r/dynamo}.
URLs: https://anonymous.4open.science/r/dynamo-680E/README.md, https://anonymous.4open.science/r/dynamo
Authors: Shingo Kodama, Niv Cohen, Micah Adler, Nir Shavit
Abstract: While many recent methods aim to unlearn or remove knowledge from pretrained models, seemingly erased knowledge often persists and can be recovered in various ways. Because large foundation models are far from interpretable, understanding whether and how such knowledge persists remains a significant challenge. To address this, we turn to the recently developed framework of combinatorial interpretability. This framework, designed for two-layer neural networks, enables direct inspection of the knowledge encoded in the model weights. We reproduce baseline unlearning methods within the combinatorial interpretability setting and examine their behavior along two dimensions: (i) whether they truly remove knowledge of a target concept (the concept we wish to remove) or merely inhibit its expression while retaining the underlying information, and (ii) how easily the supposedly erased knowledge can be recovered through various fine-tuning operations. Our results shed light within a fully interpretable setting on how knowledge can persist despite unlearning and when it might resurface.
Authors: Amit Lal (Microsoft Corporation)
Abstract: Tabular foundation models aim to make machine learning accessible for enterprise data without task-specific training. This paper presents the first independent evaluation of SAP's Retrieval Pretrained Transformer (RPT-1) from a practitioner perspective. RPT-1 is a compact 64.6 MB model pretrained on 1.34 TB of structured data across 3.1 million tables. We benchmark it against tuned gradient-boosted decision trees (XGBoost, LightGBM, CatBoost) on three SAP business scenarios: demand forecasting across SD/MM/PP modules, predictive data integrity in BC/MM/QM, and financial risk classification in FI/CO/AR. Across five-fold cross-validation on datasets ranging from 2,500 to 3,200 rows, RPT-1 reaches 91-96% of tuned GBDT accuracy without any training examples. The classification gap is modest at 3.6-4.1 percentage points on AUC-ROC, though regression tasks show wider gaps of 8.9-11.1 percentage points on R-squared. An interesting finding is a crossover at roughly 75-100 context rows where RPT-1 actually outperforms XGBoost under limited data. Based on these results, we propose a practical hybrid workflow: use RPT-1 for rapid screening, then train GBDT selectively where prediction accuracy justifies the effort. All experiments are reproducible through publicly available Hugging Face Spaces.
Authors: Qusai Khaled, Uzay Kaymak, Laura Genga
Abstract: Fuzzy systems show strong potential in explainable AI due to their rule-based architecture and linguistic variables. Existing approaches navigate the accuracy-explainability trade-off either through evolutionary multi-objective optimization (MOO), which is computationally expensive, or gradient-based scalarization, which cannot recover non-convex Pareto regions. We propose X-ANFIS, an alternating bi-objective gradient-based optimization scheme for explainable adaptive neuro-fuzzy inference systems. Cauchy membership functions are used for stable training under semantically controlled initializations, and a differentiable explainability objective is introduced and decoupled from the performance objective through alternating gradient passes. Validated in approximately 5,000 experiments on nine UCI regression datasets, X-ANFIS consistently achieves target distinguishability while maintaining competitive predictive accuracy, recovering solutions beyond the convex hull of the MOO Pareto front.
Authors: Aleksei Liuliakov, Luca Hermes, Barbara Hammer
Abstract: Reinforcement learning fine-tuning has proven effective for steering generative diffusion models toward desired properties in image and molecular domains. Graph diffusion models have similarly been applied to combinatorial structure generation, including neural architecture search (NAS). However, neural architectures are directed acyclic graphs (DAGs) where edge direction encodes functional semantics such as data flow-information that existing graph diffusion methods, designed for undirected structures, discard. We propose Directed Graph Policy Optimization (DGPO), which extends reinforcement learning fine-tuning of discrete graph diffusion models to DAGs via topological node ordering and positional encoding. Validated on NAS-Bench-101 and NAS-Bench-201, DGPO matches the benchmark optimum on all three NAS-Bench-201 tasks (91.61%, 73.49%, 46.77%). The central finding is that the model learns transferable structural priors: pretrained on only 7% of the search space, it generates near-oracle architectures after fine-tuning, within 0.32 percentage points of the full-data model and extrapolating 7.3 percentage points beyond its training ceiling. Bidirectional control experiments confirm genuine reward-driven steering, with inverse optimization reaching near random-chance accuracy (9.5%). These results demonstrate that reinforcement learning-steered discrete diffusion, once extended to handle directionality, provides a controllable generative framework for directed combinatorial structures.
Authors: Siavash Khodakarami, Vivek Oommen, Nazanin Ahmadi Daryakenari, Maxim Beekenkamp, George Em Karniadakis
Abstract: Solving partial differential equations (PDEs) by neural networks as well as Kolmogorov-Arnold Networks (KANs), including physics-informed neural networks (PINNs), physics-informed KANs (PIKANs), and neural operators, are known to exhibit spectral bias, whereby low-frequency components of the solution are learned significantly faster than high-frequency modes. While spectral bias is often treated as an intrinsic representational limitation of neural architectures, its interaction with optimization dynamics and physics-based loss formulations remains poorly understood. In this work, we provide a systematic investigation of spectral bias in physics-informed and operator learning frameworks, with emphasis on the coupled roles of network architecture, activation functions, loss design, and optimization strategy. We quantify spectral bias through frequency-resolved error metrics, Barron-norm diagnostics, and higher-order statistical moments, enabling a unified analysis across elliptic, hyperbolic, and dispersive PDEs. Through diverse benchmark problems, including the Korteweg-de Vries, wave and steady-state diffusion-reaction equations, turbulent flow reconstruction, and earthquake dynamics, we demonstrate that spectral bias is not simply representational but fundamentally dynamical. In particular, second-order optimization methods substantially alter the spectral learning order, enabling earlier and more accurate recovery of high-frequency modes for all PDE types. For neural operators, we further show that spectral bias is dependent on the neural operator architecture and can also be effectively mitigated through spectral-aware loss formulations without increasing the inference cost.
Authors: Junkang Liu, Fanhua Shang, Hongying Liu, Jin Liu, Weixin An, Yuanyuan Liu
Abstract: Second-order optimizers can significantly accelerate large-scale training, yet their naive federated variants are often unstable or even diverge on non-IID data. We show that a key culprit is \emph{preconditioner drift}: client-side second-order training induces heterogeneous \emph{curvature-defined geometries} (i.e., preconditioner coordinate systems), and server-side model averaging updates computed under incompatible metrics, corrupting the global descent direction. To address this geometric mismatch, we propose \texttt{FedPAC}, a \emph{preconditioner alignment and correction} framework for reliable federated second-order optimization. \texttt{FedPAC} explicitly decouples parameter aggregation from geometry synchronization by: (i) \textbf{Alignment} (i.e.,aggregating local preconditioners into a global reference and warm-starting clients via global preconditioner); and (ii) \textbf{Correction} (i.e., steering local preconditioned updates using a global preconditioned direction to suppress long-term drift). We provide drift-coupled non-convex convergence guarantees with linear speedup under partial participation. Empirically, \texttt{FedPAC} consistently improves stability and accuracy across vision and language tasks, achieving up to $5.8\%$ absolute accuracy gain on CIFAR-100 with ViTs. Code is available at https://anonymous.4open.science/r/FedPAC-8B24.
Authors: Jiangjie Qiu, Wentao Li, Honghao Chen, Leyi Zhao, Xiaonan Wang
Abstract: Identifying low-energy adsorption geometries on catalytic surfaces is a practical bottleneck for computational heterogeneous catalysis: the difficulty lies not only in the cost of density functional theory (DFT) but in proposing initial placements that relax into the correct energy basins. Conditional denoising diffusion has improved success rates, yet requires $\sim$100 iterative steps per sample. Here we introduce AdsorbFlow, a deterministic generative model that learns an energy-conditioned vector field on the rigid-body configuration space of adsorbate translation and rotation via conditional flow matching. Energy information enters through classifier-free guidance conditioning -- not energy-gradient guidance -- and sampling reduces to integrating an ODE in as few as 5 steps. On OC20-Dense with full DFT single-point verification, AdsorbFlow with an EquiformerV2 backbone achieves 61.4% SR@10 and 34.1% SR@1 -- surpassing AdsorbDiff (31.8% SR@1, 41.0% SR@10) at every evaluation level and AdsorbML (47.7% SR@10) -- while using 20 times fewer generative steps and achieving the lowest anomaly rate among generative methods (6.8%). On 50 out-of-distribution systems, AdsorbFlow retains 58.0% SR@10 with a MLFF-to-DFT gap of only 4~percentage points. These results establish that deterministic transport is both faster and more accurate than stochastic denoising for adsorbate placement.
Authors: Svetlana Glazyrina, Maksim Kryzhanovskiy, Roman Ischenko
Abstract: A significant portion of recent research on Large Language Model (LLM) alignment focuses on developing new policy optimization methods based on Group Relative Policy Optimization (GRPO). Two prominent directions have emerged: (i) a shift toward sequence-level importance sampling weights that better align with the sequence-level rewards used in many tasks, and (ii) alternatives to PPO-style clipping that aim to avoid the associated loss of training signal and entropy collapse. Recent work, such as Soft Adaptive Policy Optimization (SAPO), reformulates the Scopic objective within the GRPO framework and achieves both sequence coherence and token adaptivity. Geometric-Mean Policy Optimization (GMPO) leverages token-wise ratio clipping within sequence importance sampling weights. Building on these ideas, this work proposes a new objective that promotes effective policy exploration while maintaining training stability. Specifically, we introduce Soft Sequence Policy Optimization, an off-policy reinforcement learning objective that incorporates soft gating functions over token-level probability ratios within sequence-level importance weights.
Authors: Barsat Khadka, Kawsher Roxy, Md Rubel Ahmed
Abstract: Graph Neural Networks (GNNs) are increasingly explored for physical design analysis in Electronic Design Automation, particularly for modeling Clock Tree Synthesis behavior such as clock skew and buffering complexity. However, practical deployment remains limited due to the prohibitive memory and runtime cost of operating on raw gate-level netlists. Graph coarsening is commonly used to improve scalability, yet its impact on CTS-critical learning objectives is not well characterized. This paper introduces CTS-Bench, a benchmark suite for systematically evaluating the trade-offs between graph coarsening, prediction accuracy, and computational efficiency in GNN-based CTS analysis. CTS-Bench consists of 4,860 converged physical design solutions spanning five architectures and provides paired raw gate-level and clustered graph representations derived from post-placement designs. Using clock skew prediction as a representative CTS task, we demonstrate a clear accuracy-efficiency trade-off. While graph coarsening reduces GPU memory usage by up to 17.2x and accelerates training by up to 3x, it also removes structural information essential for modeling clock distribution, frequently resulting in negative $R^2$ scores under zero-shot evaluation. Our findings indicate that generic graph clustering techniques can fundamentally compromise CTS learning objectives, even when global physical metrics remain unchanged. CTS-Bench enables principled evaluation of CTS-aware graph coarsening strategies, supports benchmarking of GNN architectures and accelerators under realistic physical design constraints, and provides a foundation for developing learning-assisted CTS analysis and optimization techniques.
Authors: Chaitanya Kapoor, Alex H. Williams, Meenakshi Khosla
Abstract: Representational similarity metrics typically force all units to be matched, making them susceptible to noise and outliers common in neural representations. We extend the soft-matching distance to a partial optimal transport setting that allows some neurons to remain unmatched, yielding rotation-sensitive but robust correspondences. This partial soft-matching distance provides theoretical advantages -- relaxing strict mass conservation while maintaining interpretable transport costs -- and practical benefits through efficient neuron ranking in terms of cross-network alignment without costly iterative recomputation. In simulations, it preserves correct matches under outliers and reliably selects the correct model in noise-corrupted identification tasks. On fMRI data, it automatically excludes low-reliability voxels and produces voxel rankings by alignment quality that closely match computationally expensive brute-force approaches. It achieves higher alignment precision across homologous brain areas than standard soft-matching, which is forced to match all units regardless of quality. In deep networks, highly matched units exhibit similar maximally exciting images, while unmatched units show divergent patterns. This ability to partition by match quality enables focused analyses, e.g., testing whether networks have privileged axes even within their most aligned subpopulations. Overall, partial soft-matching provides a principled and practical method for representational comparison under partial correspondence.
Authors: Rishabh Bhattacharya, Vikaskumar Kalsariya, Naresh Manwani
Abstract: Model merging has emerged as a powerful paradigm for combining the capabilities of distinct expert models without the high computational cost of retraining, yet current methods are fundamentally constrained to homogeneous architectures. For GNNs, however, message passing is topology-dependent and sensitive to misalignment, making direct parameter-space merging unreliable. To bridge this gap, we introduce H-GRAMA (Heterogeneous Graph Routing and Message Alignment), a training-free framework that lifts merging from parameter space to operator space. We formalize Universal Message Passing Mixture (UMPM), a shared operator family that expresses heterogeneous GNN layers in a common functional language. H-GRAMA enables cross-architecture GNN merging (e.g., GCN to GAT) without retraining, retaining high specialist accuracy in most cases in compatible depth settings and achieving inference speedups of 1.2x to 1.9x over ensembles.
Authors: Egor Denisov, Svetlana Glazyrina, Maksim Kryzhanovskiy, Roman Ischenko
Abstract: Group Relative Policy Optimization (GRPO) has significantly advanced the training of large language models and enhanced their reasoning capabilities, while it remains susceptible to instability due to the use of hard clipping. Soft Adaptive Policy Optimization (SAPO) addresses this limitation by replacing clipping with a smooth sigmoid-based gate function, which leads to more stable updates. We have decided to push this theory further and investigate the impact of different gate functions on both training stability and final model performance. We formalize the key properties that admissible gates should satisfy and identify several families of such functions for empirical evaluation. This paper presents an analysis of our findings based on experiments conducted with the Qwen2.5-7B-Instruct model on mathematical reasoning tasks. These results provide practical guidance for designing smoother and more robust policy optimization objectives for large language model training.
Authors: David Rawlinson, Gideon Kowadlo
Abstract: Generalization is often regarded as an essential property of machine learning systems. However, perhaps not every component of a system needs to generalize. Training models for generalization typically produces entangled representations at the boundaries of entities or classes, which can lead to destructive interference when rapid, high-magnitude updates are required for continual or few-shot learning. Techniques for fast learning with non-interfering representations exist, but they generally fail to generalize. Here, we describe a Complementary Learning System (CLS) in which the fast learner entirely foregoes generalization in exchange for continual zero-shot and few-shot learning. Unlike most CLS approaches, which use episodic memory primarily for replay and consolidation, our fast, disentangled learner operates as a parallel reasoning system. The fast learner can overcome observation variability and uncertainty by leveraging a conventional slow, statistical learner within an active perception system: A contextual bias provided by the fast learner induces the slow learner to encode novel stimuli in familiar, generalized terms, enabling zero-shot and few-shot learning. This architecture demonstrates that fast, context-driven reasoning can coexist with slow, structured generalization, providing a pathway for robust continual learning.
Authors: Daniel Ritter, Owen Oertell, Bradley Guo, Jonathan Chang, Kiant\'e Brantley, Wen Sun
Abstract: Reinforcement learning (RL) approaches for Large Language Models (LLMs) frequently use on-policy algorithms, such as PPO or GRPO. However, policy lag from distributed training architectures and differences between the training and inference policies break this assumption, making the data off-policy by design. To rectify this, prior work has focused on making this off-policy data appear more on-policy, either via importance sampling (IS), or by more closely aligning the training and inference policies by explicitly modifying the inference engine. In this work, we embrace off-policyness and propose a novel off-policy RL algorithm that does not require these modifications: Optimal Advantage-based Policy Optimization with Lagged Inference policy (OAPL). We show that OAPL outperforms GRPO with importance sampling on competition math benchmarks, and can match the performance of a publicly available coding model, DeepCoder, on LiveCodeBench, while using 3x fewer generations during training. We further empirically demonstrate that models trained via OAPL have improved test time scaling under the Pass@k metric. OAPL allows for efficient, effective post-training even with lags of more than 400 gradient steps between the training and inference policies, 100x more off-policy than prior approaches.
Authors: Ali Saheb, Johan Obando-Ceron, Aaron Courville, Pouya Bashivan, Pablo Samuel Castro
Abstract: Deep reinforcement learning systems often suffer from unstable training dynamics due to non-stationarity, where learning objectives and data distributions evolve over time. We show that under non-stationary targets, isotropic Gaussian embeddings are provably advantageous. In particular, they induce stable tracking of time-varying targets for linear readouts, achieve maximal entropy under a fixed variance budget, and encourage a balanced use of all representational dimensions--all of which enable agents to be more adaptive and stable. Building on this insight, we propose the use of Sketched Isotropic Gaussian Regularization for shaping representations toward an isotropic Gaussian distribution during training. We demonstrate empirically, over a variety of domains, that this simple and computationally inexpensive method improves performance under non-stationarity while reducing representation collapse, neuron dormancy, and training instability.
Authors: Jing Ren, Jiapeng Du, Bowen Li, Ziqi Xu, Xin Zheng, Hong Jia, Suyu Ma, Xiwei Xu, Feng Xia
Abstract: Graphs provide a powerful basis for modeling Web-based relational data, with expressive GNNs to support the effective learning in dynamic web environments. However, real-world deployment is hindered by pervasive out-of-distribution (OOD) shifts, where evolving user activity and changing content semantics alter feature distributions and labeling criteria. These shifts often lead to unstable or overconfident predictions, undermining the trustworthiness required for Web4Good applications. Achieving reliable OOD generalization demands principled and interpretable uncertainty estimation; however, existing methods are largely post-hoc, insensitive to distribution shifts, and unable to explain where uncertainty arises especially in high-stakes settings. To address these limitations, we introduce SpIking GrapH predicTive coding (SIGHT), an uncertainty-aware plug-in graph learning module for reliable OOD Generalization. SIGHT performs iterative, error-driven correction over spiking graph states, enabling models to expose internal mismatch signals that reveal where predictions become unreliable. Across multiple graph benchmarks and diverse OOD scenarios, SIGHT consistently enhances predictive accuracy, uncertainty estimation, and interpretability when integrated with GNNs.
Authors: Taha Bouhsine
Abstract: Steck, Ekanadham, and Kallus [arXiv:2403.05440] demonstrate that cosine similarity of learned embeddings from matrix factorization models can be rendered arbitrary by a diagonal ``gauge'' matrix $D$. Their result is correct and important for practitioners who compute cosine similarity on embeddings trained with dot-product objectives. However, we argue that their conclusion, cautioning against cosine similarity in general, conflates the pathology of an incompatible training objective with the geometric validity of cosine distance on the unit sphere. We prove that when embeddings are constrained to the unit sphere $\mathbb{S}^{d-1}$ (either during or after training with an appropriate objective), the $D$-matrix ambiguity vanishes identically, and cosine distance reduces to exactly half the squared Euclidean distance. This monotonic equivalence implies that cosine-based and Euclidean-based neighbor rankings are identical on normalized embeddings. The ``problem'' with cosine similarity is not cosine similarity, it is the failure to normalize.
Authors: Tomas Eglinskas
Abstract: The rise of app-based ride-sharing has fundamentally changed tipping culture in New York City. We analyzed 280 million trips from 2024 to see if we could predict tips for traditional taxis versus high-volume for-hire services. By testing methods from linear regression to deep neural networks, we found two very different outcomes. Traditional taxis are highly predictable ($R^2 \approx 0.72$) due to the in-car payment screen. In contrast, app-based tipping is random and hard to model ($R^2 \approx 0.17$). In conclusion, we show that building one universal model is a mistake and, due to Simpson's paradox, a combined model looks accurate on average but fails to predict tips for individual taxi categories requiring specialized models.
Authors: Phillip Si, Peng Chen
Abstract: Long-range geophysical forecasts are fundamentally limited by chaotic dynamics and numerical errors. While data assimilation can mitigate these issues, classical variational smoothers require computationally expensive tangent-linear and adjoint models. Conversely, recent efficient latent filtering methods often enforce weak trajectory-level constraints and assume fixed observation grids. To bridge this gap, we propose Latent Ensemble Variational Data Assimilation (LEVDA), an ensemble-space variational smoother that operates in the low-dimensional latent space of a pretrained differentiable neural dynamics surrogate. By performing four-dimensional ensemble-variational (4DEnVar) optimization within an ensemble subspace, LEVDA jointly assimilates states and unknown parameters without the need for adjoint code or auxiliary observation-to-latent encoders. Leveraging the fully differentiable, continuous-in-time-and-space nature of the surrogate, LEVDA naturally accommodates highly irregular sampling at arbitrary spatiotemporal locations. Across three challenging geophysical benchmarks, LEVDA matches or outperforms state-of-the-art latent filtering baselines under severe observational sparsity while providing more reliable uncertainty quantification. Simultaneously, it achieves substantially improved assimilation accuracy and computational efficiency compared to full-state 4DEnVar.
Authors: Nazal Mohamed, Ayush Mohanty, Nagi Gebraeel
Abstract: Networks of interdependent industrial assets (clients) are tightly coupled through physical processes and control inputs, raising a key question: how would the output of one client change if another client were operated differently? This is difficult to answer because client-specific data are high-dimensional and private, making centralization of raw data infeasible. Each client also maintains proprietary local models that cannot be modified. We propose a federated framework for causal representation learning in state-space systems that captures interdependencies among clients under these constraints. Each client maps high-dimensional observations into low-dimensional latent states that disentangle intrinsic dynamics from control-driven influences. A central server estimates the global state-transition and control structure. This enables decentralized counterfactual reasoning where clients predict how outputs would change under alternative control inputs at others while only exchanging compact latent states. We prove convergence to a centralized oracle and provide privacy guarantees. Our experiments demonstrate scalability, and accurate cross-client counterfactual inference on synthetic and real-world industrial control system datasets.
Authors: Pranay Anchuri
Abstract: Concentrated liquidity provision in decentralized exchanges presents a fundamental Impulse Control problem. Liquidity Providers (LPs) face a non-trivial trade-off between maximizing fee accrual through tight price-range concentration and minimizing the friction costs of rebalancing, including gas fees and swap slippage. Existing methods typically employ heuristic or threshold strategies that fail to account for market dynamics. This paper formulates liquidity management as an optimal control problem and derives the corresponding Hamilton-Jacobi-Bellman quasi-variational inequality (HJB-QVI). We present an approximate solution RAmmStein, a Deep Reinforcement Learning method that incorporates the mean-reversion speed (theta) of an Ornstein-Uhlenbeck process among other features as input to the model. We demonstrate that the agent learns to separate the state space into regions of action and inaction. We evaluate the framework using high-frequency 1Hz Coinbase trade data comprising over 6.8M trades. Experimental results show that RAmmStein achieves a superior net ROI of 0.72% compared to both passive and aggressive strategies. Notably, the agent reduces rebalancing frequency by 67% compared to a greedy rebalancing strategy while maintaining 88% active time. Our results demonstrate that regime-aware laziness can significantly improve capital efficiency by preserving the returns that would otherwise be eroded by the operational costs.
Authors: Qianfeng Yu, Ningkang Peng, Yanhui Gu
Abstract: Understanding the conformational evolution of $\beta$-amyloid ($A\beta$), particularly the $A\beta_{42}$ isoform, is fundamental to elucidating the pathogenic mechanisms underlying Alzheimer's disease. However, existing end-to-end deep learning models often struggle to capture subtle state transitions in protein trajectories due to a lack of explicit physical constraints. In this work, we introduce PIS, a Physics-Informed System designed for robust metastable state partitioning. By integrating pre-computed physical priors, such as the radius of gyration and solvent-accessible surface area, into the extraction of topological features, our model achieves superior performance on the $A\beta_{42}$ dataset. Furthermore, PIS provides an interactive platform that features dynamic monitoring of physical characteristics and multi-dimensional result validation. This system offers biological researchers a powerful set of analytical tools with physically grounded interpretability. A demonstration video of PIS is available on https://youtu.be/AJHGzUtRCg0.
Authors: Zelin He, Boran Han, Xiyuan Zhang, Shuai Zhang, Haotian Lin, Qi Zhu, Haoyang Fang, Danielle C. Maddix, Abdul Fatir Ansari, Akash Chandrayan, Abhinav Pradhan, Bernie Wang, Matthew Reimherr
Abstract: Time-series diagnostic reasoning is essential for many applications, yet existing solutions face a persistent gap: general reasoning large language models (GRLMs) possess strong reasoning skills but lack the domain-specific knowledge to understand complex time-series patterns. Conversely, fine-tuned time-series LLMs (TSLMs) understand these patterns but lack the capacity to generalize reasoning for more complicated questions. To bridge this gap, we propose a hybrid knowledge-injection framework that injects TSLM-generated insights directly into GRLM's reasoning trace, thereby achieving strong time-series reasoning with in-domain knowledge. As collecting data for knowledge injection fine-tuning is costly, we further leverage a reinforcement learning-based approach with verifiable rewards (RLVR) to elicit knowledge-rich traces without human supervision, then transfer such an in-domain thinking trace into GRLM for efficient knowledge injection. We further release SenTSR-Bench, a multivariate time-series-based diagnostic reasoning benchmark collected from real-world industrial operations. Across SenTSR-Bench and other public datasets, our method consistently surpasses TSLMs by 9.1%-26.1% and GRLMs by 7.9%-22.4%, delivering robust, context-aware time-series diagnostic insights.
Authors: Arjun Chatterjee, Sayeed Sajjad Razin, John Wu, Siddhartha Laghuvarapu, Jathurshan Pradeepkumar, Jimeng Sun
Abstract: Quantifying uncertainty in clinical predictions is critical for high-stakes diagnosis tasks. Conformal prediction offers a principled approach by providing prediction sets with theoretical coverage guarantees. However, in practice, patient distribution shifts violate the i.i.d. assumptions underlying standard conformal methods, leading to poor coverage in healthcare settings. In this work, we evaluate several conformal prediction approaches on EEG seizure classification, a task with known distribution shift challenges and label uncertainty. We demonstrate that personalized calibration strategies can improve coverage by over 20 percentage points while maintaining comparable prediction set sizes. Our implementation is available via PyHealth, an open-source healthcare AI framework: https://github.com/sunlabuiuc/PyHealth.
Authors: Bryan Guanrong Shan, Alysa Ziying Tan, Han Yu
Abstract: We present Federated Learning Playground, an interactive browser-based platform inspired by and extends TensorFlow Playground that teaches core Federated Learning (FL) concepts. Users can experiment with heterogeneous client data distributions, model hyperparameters, and aggregation algorithms directly in the browser without coding or system setup, and observe their effects on client and global models through real-time visualizations, gaining intuition for challenges such as non-IID data, local overfitting, and scalability. The playground serves as an easy to use educational tool, lowering the entry barrier for newcomers to distributed AI while also offering a sandbox for rapidly prototyping and comparing FL methods. By democratizing exploration of FL, it promotes broader understanding and adoption of this important paradigm.
Authors: Navid Akhavan Attar, Hesam Asadollahzadeh, Ling Luo, Uwe Aickelin
Abstract: The merit of Conformal Prediction (CP), as a distribution-free framework for uncertainty quantification, depends on generating prediction sets that are efficient, reflected in small average set sizes, while adaptive, meaning they signal uncertainty by varying in size according to input difficulty. A central limitation for deep conformal classifiers is that the nonconformity scores are derived from softmax outputs, which can be unreliable indicators of how certain the model truly is about a given input, sometimes leading to overconfident misclassifications or undue hesitation. In this work, we argue that this unreliability can be inherited by the prediction sets generated by CP, limiting their capacity for adaptiveness. We propose a new approach that leverages information from the pre-softmax logit space, using the Helmholtz Free Energy as a measure of model uncertainty and sample difficulty. By reweighting nonconformity scores with a monotonic transformation of the energy score of each sample, we improve their sensitivity to input difficulty. Our experiments with four state-of-the-art score functions on multiple datasets and deep architectures show that this energy-based enhancement improves the adaptiveness of the prediction sets, leading to a notable increase in both efficiency and adaptiveness compared to baseline nonconformity scores, without introducing any post-hoc complexity.
Authors: Rudrajit Das, Neel Patel, Meisam Razaviyayn, Vahab Mirrokni
Abstract: Data mixing--the strategic reweighting of training domains--is a critical component in training robust machine learning models. This problem is naturally formulated as a bilevel optimization task, where the outer loop optimizes domain weights to minimize validation loss, and the inner loop optimizes model parameters to minimize the weighted training loss. Classical bilevel optimization relies on hypergradients, which theoretically require the inner optimization to reach convergence. However, due to computational constraints, state-of-the-art methods use a finite, often small, number of inner update steps before updating the weights. The theoretical implications of this approximation are not well understood. In this work, we rigorously analyze the convergence behavior of data mixing with a finite number of inner steps $T$. We prove that the "greedy" practical approach of using $T=1$ can fail even in a simple quadratic example. Under a fixed parameter update budget $N$ and assuming the per-domain losses are strongly convex, we show that the optimal $T$ scales as $\Theta(\log N)$ (resp., $\Theta({(N \log N)}^{1/2})$) for the data mixing problem with access to full (resp., stochastic) gradients. We complement our theoretical results with proof-of-concept experiments.
Authors: Pengxi Liu, Zeyu Michael Li, Xiang Cheng
Abstract: We introduce a variational framework for diffusion models with anisotropic noise schedules parameterized by a matrix-valued path $M_t(\theta)$ that allocates noise across subspaces. Central to our framework is a trajectory-level objective that jointly trains the score network and learns $M_t(\theta)$, which encompasses general parameterization classes of matrix-valued noise schedules. We further derive an estimator for the derivative with respect to $\theta$ of the score that enables efficient optimization of the $M_t(\theta)$ schedule. For inference, we develop an efficiently-implementable reverse-ODE solver that is an anisotropic generalization of the second-order Heun discretization algorithm. Across CIFAR-10, AFHQv2, FFHQ, and ImageNet-64, our method consistently improves upon the baseline EDM model in all NFE regimes. Code is available at https://github.com/lizeyu090312/anisotropic-diffusion-paper.
URLs: https://github.com/lizeyu090312/anisotropic-diffusion-paper.
Authors: Ibne Farabi Shihab, Sanjeda Akter, Anuj Sharma
Abstract: Crash classification models in transportation safety are typically evaluated using accuracy, F1, or AUC, metrics that cannot reveal whether a model is silently overfitting. We introduce a spectral diagnostic framework grounded in Random Matrix Theory (RMT) and Heavy-Tailed Self-Regularization (HTSR) that spans the ML taxonomy: weight matrices for BERT/ALBERT/Qwen2.5, out-of-fold increment matrices for XGBoost/Random Forest, empirical Hessians for Logistic Regression, induced affinity matrices for Decision Trees, and Graph Laplacians for KNN. Evaluating nine model families on two Iowa DOT crash classification tasks (173,512 and 371,062 records respectively), we find that the power-law exponent $\alpha$ provides a structural quality signal: well-regularized models consistently yield $\alpha$ within $[2, 4]$ (mean $2.87 \pm 0.34$), while overfit variants show $\alpha < 2$ or spectral collapse. We observe a strong rank correlation between $\alpha$ and expert agreement (Spearman $\rho = 0.89$, $p < 0.001$), suggesting spectral quality captures model behaviors aligned with expert reasoning. We propose an $\alpha$-based early stopping criterion and a spectral model selection protocol, and validate both against cross-validated F1 baselines. Sparse Lanczos approximations make the framework scalable to large datasets.
Authors: Dingyi Nie, Yixing Wu, C. -C. Jay Kuo
Abstract: Irregular multivariate time series with missing values present significant challenges for predictive modeling in domains such as healthcare. While deep learning approaches often focus on temporal interpolation or complex architectures to handle irregularities, we propose a simpler yet effective alternative: extracting time-agnostic summary statistics to eliminate the temporal axis. Our method computes four key features per variable-mean and standard deviation of observed values, as well as the mean and variability of changes between consecutive observations to create a fixed-dimensional representation. These features are then utilized with standard classifiers, such as logistic regression and XGBoost. Evaluated on four biomedical datasets (PhysioNet Challenge 2012, 2019, PAMAP2, and MIMIC-III), our approach achieves state-of-the-art performance, surpassing recent transformer and graph-based models by 0.5-1.7% in AUROC/AUPRC and 1.1-1.7% in accuracy/F1-score, while reducing computational complexity. Ablation studies demonstrate that feature extraction-not classifier choice-drives performance gains, and our summary statistics outperform raw/imputed input in most benchmarks. In particular, we identify scenarios where missing patterns themselves encode predictive signals, as in sepsis prediction (PhysioNet, 2019), where missing indicators alone can achieve 94.2% AUROC with XGBoost, only 1.6% lower than using original raw data as input. Our results challenge the necessity of complex temporal modeling when task objectives permit time-agnostic representations, providing an efficient and interpretable solution for irregular time series classification.
Authors: Pascal Jr Tikeng Notsawo, Guillaume Dumas, Guillaume Rabusseau
Abstract: This paper investigates the grokking phenomenon, which refers to the sudden transition from a long memorization to generalization observed during neural networks training, in the context of learning multiplication in finite-dimensional algebras (FDA). While prior work on grokking has focused mainly on group operations, we extend the analysis to more general algebraic structures, including non-associative, non-commutative, and non-unital algebras. We show that learning group operations is a special case of learning FDA, and that learning multiplication in FDA amounts to learning a bilinear product specified by the algebra's structure tensor. For algebras over the reals, we connect the learning problem to matrix factorization with an implicit low-rank bias, and for algebras over finite fields, we show that grokking emerges naturally as models must learn discrete representations of algebraic elements. This leads us to experimentally investigate the following core questions: (i) how do algebraic properties such as commutativity, associativity, and unitality influence both the emergence and timing of grokking, (ii) how structural properties of the structure tensor of the FDA, such as sparsity and rank, influence generalization, and (iii) to what extent generalization correlates with the model learning latent embeddings aligned with the algebra's representation. Our work provides a unified framework for grokking across algebraic structures and new insights into how mathematical structure governs neural network generalization dynamics.
Authors: Kasper Green Larsen, Markus Engelund Mathiasen, Chirag Pabbaraju, Clement Svendsen
Abstract: In this paper, we consider the problem of replicable realizable PAC learning. We construct a particularly hard learning problem and show a sample complexity lower bound with a close to $(\log|H|)^{3/2}$ dependence on the size of the hypothesis class $H$. Our proof uses several novel techniques and works by defining a particular Cayley graph associated with $H$ and analyzing a suitable random walk on this graph by examining the spectral properties of its adjacency matrix. Furthermore, we show an almost matching upper bound for the lower bound instance, meaning if a stronger lower bound exists, one would have to consider a different instance of the problem.
Authors: Jeremy McEntire
Abstract: We introduce Leap+Verify, a framework that applies speculative execution -- predicting future model weights and validating predictions before acceptance -- to accelerate neural network training. Inspired by speculative decoding in language model inference and by the Automatically Scalable Computation (ASC) architecture for program execution, Leap+Verify decomposes training into three dynamically detected regimes (chaotic, transition, stable) using activation-space cosine similarity as a real-time Lyapunov proxy signal. Within each regime, analytic weight predictors (momentum, linear, quadratic extrapolation) attempt to forecast model parameters K training steps ahead; predictions are accepted only when validated against a held-out loss criterion. We evaluate Leap+Verify on GPT-2 124M and Qwen 2.5-1.5B trained on WikiText-103 across five random seeds, sweeping prediction depth K in {5, 10, 25, 50, 75, 100}. Momentum-based prediction (Adam moment extrapolation) fails catastrophically at both scales, with predicted losses exceeding actuals by 100-10,000x -- a universal norm explosion in optimizer-state extrapolation. Finite-difference predictors (linear, quadratic) succeed where momentum fails: at 124M, they achieve 24% strict acceptance at K=5 in stable regimes; at 1.5B, they achieve 37% strict acceptance in transition regimes. The scale-dependent finding is in regime distribution: GPT-2 124M spends 34% of training in stable regime, while Qwen 1.5B spends 64% in chaotic regime and reaches stable in only 0-2 of 40 checkpoints. Larger models are more predictable when predictable, but less often predictable -- the practical bottleneck shifts from predictor accuracy to regime availability. Cross-seed results are highly consistent (less than 1% validation loss variance), and the three-regime framework produces identical phase boundaries (plus or minus 50 steps) across seeds.
Authors: Shenghong He
Abstract: Extensive research demonstrates that Deep Reinforcement Learning (DRL) models are susceptible to adversarially constructed inputs (i.e., adversarial examples), which can mislead the agent to take suboptimal or unsafe actions. Recent methods improve attack effectiveness by leveraging future rewards to guide adversarial perturbation generation over sequential time steps (i.e., reward-based attacks). However, these methods are unable to capture dependencies between different time steps in the perturbation generation process, resulting in a weak temporal correlation between the current perturbation and previous perturbations.In this paper, we propose a novel method called Advantage-based Adversarial Transformer (AAT), which can generate adversarial examples with stronger temporal correlations (i.e., time-correlated adversarial examples) to improve the attack performance. AAT employs a multi-scale causal self-attention (MSCSA) mechanism to dynamically capture dependencies between historical information from different time periods and the current state, thus enhancing the correlation between the current perturbation and the previous perturbation. Moreover, AAT introduces a weighted advantage mechanism, which quantifies the effectiveness of a perturbation in a given state and guides the generation process toward high-performance adversarial examples by sampling high-advantage regions. Extensive experiments demonstrate that the performance of AAT matches or surpasses mainstream adversarial attack baselines on Atari, DeepMind Control Suite and Google football tasks.
Authors: Biswajit Sadhu, Kalpak Gupte, Trijit Sadhu, S. Anand
Abstract: Despite the success of machine learning (ML) in surrogate modeling, its use in radiation dose assessment is limited by safety-critical constraints, scarce training-ready data, and challenges in selecting suitable architectures for physics-dominated systems. Within this context, rapid and accurate plume shine dose estimation serves as a practical test case, as it is critical for nuclear facility safety assessment and radiological emergency response, while conventional photon-transport-based calculations remain computationally expensive. In this work, an interpolation-assisted ML framework was developed using discrete dose datasets generated with the pyDOSEIA suite for 17 gamma-emitting radionuclides across varying downwind distances, release heights, and atmospheric stability categories. The datasets were augmented using shape-preserving interpolation to construct dense, high-resolution training data. Two tree-based ML models (Random Forest and XGBoost) and one deep learning (DL) model (TabNet) were evaluated to examine predictive performance and sensitivity to dataset resolution. All models showed higher prediction accuracy with the interpolated high-resolution dataset than with the discrete data; however, XGBoost consistently achieved the highest accuracy. Interpretability analysis using permutation importance (tree-based models) and attention-based feature attribution (TabNet) revealed that performance differences stem from how the models utilize input features. Tree-based models focus mainly on dominant geometry-dispersion features (release height, stability category, and downwind distance), treating radionuclide identity as a secondary input, whereas TabNet distributes attention more broadly across multiple variables. For practical deployment, a web-based GUI was developed for interactive scenario evaluation and transparent comparison with photon-transport reference calculations.
Authors: Yijiashun Qi, Hanzhe Guo, Yijiazhen Qi
Abstract: Small and Medium Enterprises (SMEs) constitute 99.9% of U.S. businesses and generate 44% of economic activity, yet systematically identifying high-potential SMEs remains an open challenge. We introduce SME-HGT, a Heterogeneous Graph Transformer framework that predicts which SBIR Phase I awardees will advance to Phase II funding using exclusively public data. We construct a heterogeneous graph with 32,268 company nodes, 124 research topic nodes, and 13 government agency nodes connected by approximately 99,000 edges across three semantic relation types. SME-HGT achieves an AUPRC of 0.621 0.003 on a temporally-split test set, outperforming an MLP baseline (0.590 0.002) and R-GCN (0.608 0.013) across five random seeds. At a screening depth of 100 companies, SME-HGT attains 89.6% precision with a 2.14 lift over random selection. Our temporal evaluation protocol prevents information leakage, and our reliance on public data ensures reproducibility. These results demonstrate that relational structure among firms, research topics, and funding agencies provides meaningful signal for SME potential assessment, with implications for policymakers and early-stage investors.
Authors: Ayush Nangia, Shikhar Mishra, Aman Gokrani, Paras Chopra
Abstract: We introduce ISO-Bench, a benchmark for coding agents to test their capabilities on real-world inference optimization tasks. These tasks were taken from vLLM and SGLang, two of the most popular LLM serving frameworks. Each task provides an agent with a codebase and bottleneck description, whereby the agent must produce an optimization patch evaluated against expert human solutions. We curated 54 tasks from merged pull requests with measurable performance improvements. While existing benchmarks heavily use runtime-based metrics, such approaches can be gamed to pass tests without capturing the actual intent of the code changes. Therefore, we combine both hard (execution-based) and soft (LLM-based) metrics to show that both are necessary for complete evaluation. While evaluating both closed and open-source coding agents, we find no single agent dominates across codebases. Surprisingly, agents often identify correct bottlenecks but fail to execute working solutions. We also show that agents with identical underlying models differ substantially, suggesting scaffolding is as important as the model.
Authors: Luigi Simeone
Abstract: We develop a Coordinate Ascent Variational Inference (CAVI) algorithm for Bayesian Mixed Data Sampling (MIDAS) regression with linear weight parameteri zations. The model separates impact coe cients from weighting function parameters through a normalization constraint, creating a bilinear structure that renders generic Hamiltonian Monte Carlo samplers unreliable while preserving conditional conju gacy exploitable by CAVI. Each variational update admits a closed-form solution: Gaussian for regression coe cients and weight parameters, Inverse-Gamma for the error variance. The algorithm propagates uncertainty across blocks through second moments, distinguishing it from naive plug-in approximations. In a Monte Carlo study spanning 21 data-generating con gurations with up to 50 predictors, CAVI produces posterior means nearly identical to a block Gibbs sampler benchmark while achieving speedups of 107x to 1,772x (Table 9). Generic automatic di eren tiation VI (ADVI), by contrast, produces bias 714 times larger while being orders of magnitude slower, con rming the value of model-speci c derivations. Weight function parameters maintain excellent calibration (coverage above 92%) across all con gurations. Impact coe cient credible intervals exhibit the underdispersion characteristic of mean- eld approximations, with coverage declining from 89% to 55% as the number of predictors grows a documented trade-o between speed and interval calibration that structured variational methods can address. An empirical application to realized volatility forecasting on S&P 500 daily returns con rms that CAVI and Gibbs sampling yield virtually identical point forecasts, with CAVI completing each monthly estimation in under 10 milliseconds.
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, generative perplexity, or MAUVE do not imply correct sampling. Code is available at https://luhantang.github.io/dllm_sampler
Authors: Jingbo Zhou, Jun Xia, Siyuan Li, Yunfan Liu, Wenjun Wang, Yufei Huang, Changxi Chi, Mutian Hong, Zhuoli Ouyang, Shu Wang, Zhongqi Wang, Xingyu Wu, Chang Yu, Stan Z. Li
Abstract: Graph Transformer has demonstrated impressive capabilities in the field of graph representation learning. However, existing approaches face two critical challenges: (1) most models suffer from exponentially increasing computational complexity, making it difficult to scale to large graphs; (2) attention mechanisms based on node-level operations limit the flexibility of the model and result in poor generalization performance in out-of-distribution (OOD) scenarios. To address these issues, we propose \textbf{VecFormer} (the \textbf{Vec}tor Quantized Graph Trans\textbf{former}), an efficient and highly generalizable model for node classification, particularly under OOD settings. VecFormer adopts a two-stage training paradigm. In the first stage, two codebooks are used to reconstruct the node features and the graph structure, aiming to learn the rich semantic \texttt{Graph Codes}. In the second stage, attention mechanisms are performed at the \texttt{Graph Token} level based on the transformed cross codebook, reducing computational complexity while enhancing the model's generalization capability. Extensive experiments on datasets of various sizes demonstrate that VecFormer outperforms the existing Graph Transformer in both performance and speed.
Authors: Jesse Farebrother, Matteo Pirotta, Andrea Tirinzoni, Marc G. Bellemare, Alessandro Lazaric, Ahmed Touati
Abstract: The ability to plan with temporal abstractions is central to intelligent decision-making. Rather than reasoning over primitive actions, we study agents that compose pre-trained policies as temporally extended actions, enabling solutions to complex tasks that no constituent alone can solve. Such compositional planning remains elusive as compounding errors in long-horizon predictions make it challenging to estimate the visitation distribution induced by sequencing policies. Motivated by the geometric policy composition framework introduced in arXiv:2206.08736, we address these challenges by learning predictive models of multi-step dynamics -- so-called jumpy world models -- that capture state occupancies induced by pre-trained policies across multiple timescales in an off-policy manner. Building on Temporal Difference Flows (arXiv:2503.09817), we enhance these models with a novel consistency objective that aligns predictions across timescales, improving long-horizon predictive accuracy. We further demonstrate how to combine these generative predictions to estimate the value of executing arbitrary sequences of policies over varying timescales. Empirically, we find that compositional planning with jumpy world models significantly improves zero-shot performance across a wide range of base policies on challenging manipulation and navigation tasks, yielding, on average, a 200% relative improvement over planning with primitive actions on long-horizon tasks.
Authors: Marvin Chen, Manuel Eberhardinger, Johannes Maucher
Abstract: With the growing importance of privacy regulations such as the General Data Protection Regulation, anonymizing visual data is becoming increasingly relevant across institutions. However, anonymization can negatively affect the performance of Computer Vision systems that rely on visual features, such as Content-Based Image Retrieval (CBIR). Despite this, the impact of anonymization on CBIR has not been systematically studied. This work addresses this gap, motivated by the DOKIQ project, an artificial intelligence-based system for document verification actively used by the State Criminal Police Office Baden-W\"urttemberg. We propose a simple evaluation framework: retrieval results after anonymization should match those obtained before anonymization as closely as possible. To this end, we systematically assess the impact of anonymization using two public datasets and the internal DOKIQ dataset. Our experiments span three anonymization methods, four anonymization degrees, and four training strategies, all based on the state of the art backbone Self-Distillation with No Labels (DINO)v2. Our results reveal a pronounced retrieval bias in favor of models trained on original data, which produce the most similar retrievals after anonymization. The findings of this paper offer practical insights for developing privacy-compliant CBIR systems while preserving performance.
Authors: Pablo Herrero G\'omez, Antonio Jimeno Morenilla, David Mu\~noz-Hern\'andez, Higinio Mora Mora
Abstract: Quantum kernel methods are promising for near-term quantum ma- chine learning, yet their behavior under data corruption remains insuf- ficiently understood. We analyze how quantum feature constructions degrade under controlled additive noise. We introduce Spectral Phase Encoding (SPE), a hybrid construc- tion combining a discrete Fourier transform (DFT) front-end with a diagonal phase-only embedding aligned with the geometry of diagonal quantum maps. Within a unified framework, we compare QK-DFT against alternative quantum variants (QK-PCA, QK-RP) and classi- cal SVM baselines under identical clean-data hyperparameter selection, quantifying robustness via dataset fixed-effects regression with wild cluster bootstrap inference across heterogeneous real-world datasets. Across the quantum family, DFT-based preprocessing yields the smallest degradation rate as noise increases, with statistically sup- ported slope differences relative to PCA and RP. Compared to classical baselines, QK-DFT shows degradation comparable to linear SVM and more stable than RBF SVM under matched tuning. Hardware exper- iments confirm that SPE remains executable and numerically stable for overlap estimation. These results indicate that robustness in quan- tum kernels depends critically on structure-aligned preprocessing and its interaction with diagonal embeddings, supporting a robustness-first perspective for NISQ-era quantum machine learning.
Authors: Rampunit Kumar, Aditya Maheshwari
Abstract: Urban air pollution in megacities poses critical public health challenges, particularly in Delhi National Capital Region (NCR) where severe degradation affects millions. We present NEXUS (Neural Extraction and Unified Spatiotemporal) architecture for forecasting carbon monoxide, nitrogen oxide, and sulfur dioxide. Working with four years (2018--2021) of atmospheric data across sixteen spatial grids, NEXUS achieves R$^2$ exceeding 0.94 for CO, 0.91 for NO, and 0.95 for SO$_2$ using merely 18,748 parameters -- substantially fewer than SCINet (35,552), Autoformer (68,704), and FEDformer (298,080). The architecture integrates patch embedding, low-rank projections, and adaptive fusion mechanisms to decode complex atmospheric chemistry patterns. Our investigation uncovers distinct diurnal rhythms and pronounced seasonal variations, with winter months experiencing severe pollution episodes driven by temperature inversions and agricultural biomass burning. Analysis identifies critical meteorological thresholds, quantifies wind field impacts on pollutant dispersion, and maps spatial heterogeneity across the region. Extensive ablation experiments demonstrate each architectural component's role. NEXUS delivers superior predictive performance with remarkable computational efficiency, enabling real-time deployment for air quality monitoring systems.
Authors: Vishnu Subramanian
Abstract: Continual learning systems are increasingly deployed in environments where retraining or reset is infeasible, yet many approaches emphasize task performance rather than the evolution of internal representations over time. In this work, we study a minimal continual learning agent designed to isolate representational dynamics from architectural complexity and optimization objectives. The agent maintains a persistent state vector across executions and incrementally updates it as new textual data is introduced. We quantify representational change using cosine similarity between successive normalized state vectors and define a stability metric over time intervals. Longitudinal experiments across eight executions reveal a transition from an initial plastic regime to a stable representational regime under consistent input. A deliberately introduced semantic perturbation produces a bounded decrease in similarity, followed by recovery and restabilization under subsequent coherent input. These results demonstrate that meaningful stability plasticity tradeoffs can emerge in a minimal, stateful learning system without explicit regularization, replay, or architectural complexity. The work establishes a transparent empirical baseline for studying representational accumulation and adaptation in continual learning systems.
Authors: Kihyuk Yoon, Lingchao Mao, Catherine Chong, Todd J. Schwedt, Chia-Chun Chiang, Jing Li
Abstract: Temporal information in structured electronic health records (EHRs) is often lost in sparse one-hot or count-based representations, while sequence models can be costly and data-hungry. We propose PaReGTA, an LLM-based encoding framework that (i) converts longitudinal EHR events into visit-level templated text with explicit temporal cues, (ii) learns domain-adapted visit embeddings via lightweight contrastive fine-tuning of a sentence-embedding model, and (iii) aggregates visit embeddings into a fixed-dimensional patient representation using hybrid temporal pooling that captures both recency and globally informative visits. Because PaReGTA does not require training from scratch but instead utilizes a pre-trained LLM, it can perform well even in data-limited cohorts. Furthermore, PaReGTA is model-agnostic and can benefit from future EHR-specialized sentence-embedding models. For interpretability, we introduce PaReGTA-RSS (Representation Shift Score), which quantifies clinically defined factor importance by recomputing representations after targeted factor removal and projecting representation shifts through a machine learning model. On 39,088 migraine patients from the All of Us Research Program, PaReGTA outperforms sparse baselines for migraine type classification while deep sequential models were unstable in our cohort.
Authors: Xinyu Yuan, Xixian Liu, Ya Shi Zhang, Zuobai Zhang, Hongyu Guo, Jian Tang
Abstract: Building Virtual Cells that can accurately simulate cellular responses to perturbations is a long-standing goal in systems biology. A fundamental challenge is that high-throughput single-cell sequencing is destructive: the same cell cannot be observed both before and after a perturbation. Thus, perturbation prediction requires mapping unpaired control and perturbed populations. Existing models address this by learning maps between distributions, but typically assume a single fixed response distribution when conditioned on observed cellular context (e.g., cell type) and the perturbation type. In reality, responses vary systematically due to unobservable latent factors such as microenvironmental fluctuations and complex batch effects, forming a manifold of possible distributions for the same observed conditions. To account for this variability, we introduce PerturbDiff, which shifts modeling from individual cells to entire distributions. By embedding distributions as points in a Hilbert space, we define a diffusion-based generative process operating directly over probability distributions. This allows PerturbDiff to capture population-level response shifts across hidden factors. Benchmarks on established datasets show that PerturbDiff achieves state-of-the-art performance in single-cell response prediction and generalizes substantially better to unseen perturbations. See our project page (https://katarinayuan.github.io/PerturbDiff-ProjectPage/), where code and data will be made publicly available (https://github.com/DeepGraphLearning/PerturbDiff).
URLs: https://katarinayuan.github.io/PerturbDiff-ProjectPage/),, https://github.com/DeepGraphLearning/PerturbDiff).
Authors: Sheheryar Mehmood, Florian Knoll, Peter Ochs
Abstract: Algorithm unrolling is ubiquitous in machine learning, particularly in hyperparameter optimization and meta-learning, where Jacobians of solution mappings are computed by differentiating through iterative algorithms. Although unrolling is known to yield asymptotically correct Jacobians under suitable conditions, recent work has shown that the derivative iterates may initially diverge from the true Jacobian, a phenomenon known as the curse of unrolling. In this work, we provide a non-asymptotic analysis that explains the origin of this behavior and identifies the algorithmic factors that govern it. We show that truncating early iterations of the derivative computation mitigates the curse while simultaneously reducing memory requirements. Finally, we demonstrate that warm-starting in bilevel optimization naturally induces an implicit form of truncation, providing a practical remedy. Our theoretical findings are supported by numerical experiments on representative examples.
Authors: Johanna S. Fr\"ohlich, Bastian Heinlein, Jan U. Claar, Hans Rosenberger, Vasileios Belagiannis, Ralf R. M\"uller
Abstract: Explainable artificial intelligence has emerged as a promising field of research to address reliability concerns in artificial intelligence. Despite significant progress in explainable artificial intelligence, few methods provide a systematic way to visualize and understand how classes are confused and how their relationships evolve as training progresses. In this work, we present GRAPHIC, an architecture-agnostic approach that analyzes neural networks on a class level. It leverages confusion matrices derived from intermediate layers using linear classifiers. We interpret these as adjacency matrices of directed graphs, allowing tools from network science to visualize and quantify learning dynamics across training epochs and intermediate layers. GRAPHIC provides insights into linear class separability, dataset issues, and architectural behavior, revealing, for example, similarities between flatfish and man and labeling ambiguities validated in a human study. In summary, by uncovering real confusions, GRAPHIC offers new perspectives on how neural networks learn. The code is available at https://github.com/Johanna-S-Froehlich/GRAPHIC.
Authors: Shimeng Huang, Matthew Robinson, Francesco Locatello
Abstract: Mendelian Randomization (MR) is a prominent observational epidemiological research method designed to address unobserved confounding when estimating causal effects. However, core assumptions -- particularly the independence between instruments and unobserved confounders -- are often violated due to population stratification or assortative mating. Leveraging the increasing availability of multi-environment data, we propose a representation learning framework that exploits cross-environment invariance to recover latent exogenous components of genetic instruments. We provide theoretical guarantees for identifying these latent instruments under various mixing mechanisms and demonstrate the effectiveness of our approach through simulations and semi-synthetic experiments using data from the All of Us Research Hub.
Authors: Dylan Baptiste (CRESTIC), Ramla Saddem (CRESTIC), Alexandre Philippot (CRESTIC), Fran\c{c}ois Foyer
Abstract: As Operational Technology increasingly integrates with Information Technology, the need for Intrusion Detection Systems becomes more important. This paper explores an unsupervised approach to anomaly detection in network traffic using $\beta$-Variational Autoencoders on the NSL-KDD dataset. We investigate two methods: leveraging the latent space structure by measuring distances from test samples to the training data projections, and using the reconstruction error as a conventional anomaly detection metric. By comparing these approaches, we provide insights into their respective advantages and limitations in an unsupervised setting. Experimental results highlight the effectiveness of latent space exploitation for classification tasks.
Authors: Lotta M\"akinen, Jorge Lor\'ia, Samuel Kaski
Abstract: Meta-learning methods perform well on new within-distribution tasks but often fail when adapting to out-of-distribution target tasks, where transfer from source tasks can induce negative transfer. We propose a causally-aware Bayesian meta-learning method, by conditioning task-specific priors on precomputed latent causal task embeddings, enabling transfer based on mechanistic similarity rather than spurious correlations. Our approach explicitly considers realistic deployment settings where access to target-task data is limited, and adaptation relies on noisy (expert-provided) pairwise judgments of causal similarity between source and target tasks. We provide a theoretical analysis showing that conditioning on causal embeddings controls prior mismatch and mitigates negative transfer under task shift. Empirically, we demonstrate reductions in negative transfer and improved out-of-distribution adaptation in both controlled simulations and a large-scale real-world clinical prediction setting for cross-disease transfer, where causal embeddings align with underlying clinical mechanisms.
Authors: Sophia N. Wilson, Gu{\dh}r\'un Fj\'ola Gu{\dh}mundsd\'ottir, Andrew Millard, Raghavendra Selvan, Sebastian Mair
Abstract: This position paper argues that the machine learning community must move from preaching to practising data frugality for responsible artificial intelligence (AI) development. For long, progress has been equated with ever-larger datasets, driving remarkable advances but now yielding increasingly diminishing performance gains alongside rising energy use and carbon emissions. While awareness of data frugal approaches has grown, their adoption has remained rhetorical, and data scaling continues to dominate development practice. We argue that this gap between preach and practice must be closed, as continued data scaling entails substantial and under-accounted environmental impacts. To ground our position, we provide indicative estimates of the energy use and carbon emissions associated with the downstream use of ImageNet-1K. We then present empirical evidence that data frugality is both practical and beneficial, demonstrating that coreset-based subset selection can substantially reduce training energy consumption with little loss in accuracy, while also mitigating dataset bias. Finally, we outline actionable recommendations for moving data frugality from rhetorical preach to concrete practice for responsible development of AI.
Authors: Fabian Hinder, Valerie Vaquet, Johannes Brinkrolf, Barbara Hammer
Abstract: Concept drift -- the change of the distribution over time -- poses significant challenges for learning systems and is of central interest for monitoring. Understanding drift is thus paramount, and drift localization -- determining which samples are affected by the drift -- is essential. While several approaches exist, most rely on local testing schemes, which tend to fail in high-dimensional, low-signal settings. In this work, we consider a fundamentally different approach based on conformal predictions. We discuss and show the shortcomings of common approaches and demonstrate the performance of our approach on state-of-the-art image datasets.
Authors: Wall Kim, Chaeyoung Song, Hanul Kim
Abstract: Mamba-based models have drawn much attention in offline RL. However, their selective mechanism often detrimental when key steps in RL sequences are omitted. To address these issues, we propose a simple yet effective structure, called Decision MetaMamba (DMM), which replaces Mamba's token mixer with a dense layer-based sequence mixer and modifies positional structure to preserve local information. By performing sequence mixing that considers all channels simultaneously before Mamba, DMM prevents information loss due to selective scanning and residual gating. Extensive experiments demonstrate that our DMM delivers the state-of-the-art performance across diverse RL tasks. Furthermore, DMM achieves these results with a compact parameter footprint, demonstrating strong potential for real-world applications.
Authors: Hyunwoo Park
Abstract: A recent Dwarkesh Patel podcast with John Collison and Elon Musk featured an interesting puzzle from Jane Street: they trained a neural net, shuffled all 96 layers, and asked to put them back in order. Given unlabelled layers of a Residual Network and its training dataset, we recover the exact ordering of the layers. The problem decomposes into pairing each block's input and output projections ($48!$ possibilities) and ordering the reassembled blocks ($48!$ possibilities), for a combined search space of $(48!)^2 \approx 10^{122}$, which is more than the atoms in the observable universe. We show that stability conditions during training like dynamic isometry leave the product $W_{\text{out}} W_{\text{in}}$ for correctly paired layers with a negative diagonal structure, allowing us to use diagonal dominance ratio as a signal for pairing. For ordering, we seed-initialize with a rough proxy such as delta-norm or $\|W_{\text{out}}\|_F$ then hill-climb to zero mean squared error.
Authors: Soumen Pachal, Prashanth L. A., Shalabh Bhatnagar, Avinash Achar
Abstract: We present a family of generalized Hessian estimators of the objective using random direction stochastic approximation (RDSA) by utilizing only noisy function measurements. The form of each estimator and the order of the bias depend on the number of function measurements. In particular, we demonstrate that estimators with more function measurements exhibit lower-order estimation bias. We show the asymptotic unbiasedness of the estimators. We also perform asymptotic and non-asymptotic convergence analyses for stochastic Newton methods that incorporate our generalized Hessian estimators. Finally, we perform numerical experiments to validate our theoretical findings.
Authors: Zhongwei Wan, Yun Shen, Zhihao Dou, Donghao Zhou, Yu Zhang, Xin Wang, Hui Shen, Jing Xiong, Chaofan Tao, Zixuan Zhong, Peizhou Huang, Mi Zhang
Abstract: Reinforcement learning with verifiers (RLVR) is a central paradigm for improving large language model (LLM) reasoning, yet existing methods often suffer from limited exploration. Policies tend to collapse onto a few reasoning patterns and prematurely stop deep exploration, while conventional entropy regularization introduces only local stochasticity and fails to induce meaningful path-level diversity, leading to weak and unstable learning signals in group-based policy optimization. We propose DSDR, a Dual-Scale Diversity Regularization reinforcement learning framework that decomposes diversity in LLM reasoning into global and coupling components. Globally, DSDR promotes diversity among correct reasoning trajectories to explore distinct solution modes. Locally, it applies a length-invariant, token-level entropy regularization restricted to correct trajectories, preventing entropy collapse within each mode while preserving correctness. The two scales are coupled through a global-to-local allocation mechanism that emphasizes local regularization for more distinctive correct trajectories. We provide theoretical support showing that DSDR preserves optimal correctness under bounded regularization, sustains informative learning signals in group-based optimization, and yields a principled global-to-local coupling rule. Experiments on multiple reasoning benchmarks demonstrate consistent improvements in accuracy and pass@k, highlighting the importance of dual-scale diversity for deep exploration in RLVR. Code is available at https://github.com/SUSTechBruce/DSDR.
Authors: Ghaith Mqawass (TUM School of Life Sciences Weihenstephan, Technical University of Munich, Germany, Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany), Tuan Le (Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany), Fabian Theis (TUM School of Life Sciences Weihenstephan, Technical University of Munich, Germany, TUM School of Computation, Information and Technology, Technical University of Munich, Germany, Institute of Computational Biology, Helmholtz Center Munich, Germany), Djork-Arn\'e Clevert (Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany)
Abstract: Mass spectrometry is a powerful and widely used tool for identifying molecular structures due to its sensitivity and ability to profile complex samples. However, translating spectra into full molecular structures is a difficult, under-defined inverse problem. Overcoming this problem is crucial for enabling biological insight, discovering new metabolites, and advancing chemical research across multiple fields. To this end, we develop MSFlow, a two-stage encoder-decoder flow-matching generative model that achieves state-of-the-art performance on the structure elucidation task for small molecules. In the first stage, we adopt a formula-restricted transformer model for encoding mass spectra into a continuous and chemically informative embedding space, while in the second stage, we train a decoder flow matching model to reconstruct molecules from latent embeddings of mass spectra. We present ablation studies demonstrating the importance of using information-preserving molecular descriptors for encoding mass spectra and motivate the use of our discrete flow-based decoder. Our rigorous evaluation demonstrates that MSFlow can accurately translate up to 45 percent of molecular mass spectra into their corresponding molecular representations - an improvement of up to fourteen-fold over the current state-of-the-art. A trained version of MSFlow is made publicly available on GitHub for non-commercial users.
Authors: Michael Trimboli, Mohammed Alsubaie, Sirani M. Perera, Ke-Gang Wang, Xianqi Li
Abstract: Understanding and predicting microstructure evolution is fundamental to materials science, as it governs the resulting properties and performance of materials. Traditional simulation methods, such as phase-field models, offer high-fidelity results but are computationally expensive due to the need to solve complex partial differential equations at fine spatiotemporal resolutions. To address this challenge, we propose a deep learning-based framework that accelerates microstructure evolution predictions while maintaining high accuracy. Our approach utilizes a fully convolutional spatiotemporal model trained in a self-supervised manner using sequential images generated from simulations of microstructural processes, including grain growth and spinodal decomposition. The trained neural network effectively learns the underlying physical dynamics and can accurately capture both short-term local behaviors and long-term statistical properties of evolving microstructures, while also demonstrating generalization to unseen spatiotemporal domains and variations in configuration and material parameters. Compared to recurrent neural architectures, our model achieves state-of-the-art predictive performance with significantly reduced computational cost in both training and inference. This work establishes a robust baseline for spatiotemporal learning in materials science and offers a scalable, data-driven alternative for fast and reliable microstructure simulations.
Authors: Thanh Nguyen, Tung Luu, Tri Ton, Sungwoong Kim, Chang D. Yoo
Abstract: Offline reinforcement learning (RL) has garnered significant interest due to its safe and easily scalable paradigm. However, training under this paradigm presents its own challenge: the extrapolation error stemming from out-of-distribution (OOD) data. Existing methodologies have endeavored to address this issue through means like penalizing OOD Q-values or imposing similarity constraints on the learned policy and the behavior policy. Nonetheless, these approaches are often beset by limitations such as being overly conservative in utilizing OOD data, imprecise OOD data characterization, and significant computational overhead. To address these challenges, this paper introduces an Uncertainty-Aware Rank-One Multi-Input Multi-Output (MIMO) Q Network framework. The framework aims to enhance Offline Reinforcement Learning by fully leveraging the potential of OOD data while still ensuring efficiency in the learning process. Specifically, the framework quantifies data uncertainty and harnesses it in the training losses, aiming to train a policy that maximizes the lower confidence bound of the corresponding Q-function. Furthermore, a Rank-One MIMO architecture is introduced to model the uncertainty-aware Q-function, \TP{offering the same ability for uncertainty quantification as an ensemble of networks but with a cost nearly equivalent to that of a single network}. Consequently, this framework strikes a harmonious balance between precision, speed, and memory efficiency, culminating in improved overall performance. Extensive experimentation on the D4RL benchmark demonstrates that the framework attains state-of-the-art performance while remaining computationally efficient. By incorporating the concept of uncertainty quantification, our framework offers a promising avenue to alleviate extrapolation errors and enhance the efficiency of offline RL.
Authors: Jin Liu, Yinbin Miao, Ning Xi, Junkang Liu
Abstract: Fine-tuning large vision models (LVMs) and large language models (LLMs) under differentially private federated learning (DPFL) is hindered by a fundamental privacy-utility trade-off. Low-Rank Adaptation (LoRA), a promising parameter-efficient fine-tuning (PEFT) method, reduces computational and communication costs by introducing two trainable low-rank matrices while freezing pre-trained weights. However, directly applying LoRA in DPFL settings leads to performance degradation, especially in LVMs. Our analysis reveals three previously underexplored challenges: (1) gradient coupling caused by the simultaneous update of two asymmetric low-rank matrices, (2) compounded noise amplification under differential privacy, and (3) sharpness of the global aggregated model in the parameter space. To address these issues, we propose LA-LoRA (\textbf{L}ocal \textbf{A}lternating \textbf{LoRA}), a novel approach that decouples gradient interactions and aligns update directions across clients to enhance robustness under stringent privacy constraints. Theoretically, LA-LoRA strengthens convergence guarantees in noisy federated environments. Extensive experiments demonstrate that LA-LoRA achieves state-of-the-art (SOTA) performance on Swin Transformer and RoBERTa models, showcasing robustness to DP noise and broad applicability across both LVMs and LLMs. For example, when fine-tuning the Swin-B model on the Tiny-ImageNet dataset under a strict privacy budget ($\epsilon = 1$), LA-LoRA outperforms the best baseline, RoLoRA, by 16.83\% in test accuracy. Code is provided in \repolink.
Authors: Pin-Han Huang, Shang-Tse Chen, Hsuan-Tien Lin
Abstract: Incorporating diffusion-generated synthetic data into adversarial training (AT) has been shown to substantially improve the training of robust image classifiers. In this work, we extend the role of diffusion models beyond merely generating synthetic data, examining whether their internal representations, which encode meaningful features of the data, can provide additional benefits for robust classifier training. Through systematic experiments, we show that diffusion models offer representations that are both diverse and partially robust, and that explicitly incorporating diffusion representations as an auxiliary learning signal during AT consistently improves robustness across settings. Furthermore, our representation analysis indicates that incorporating diffusion models into AT encourages more disentangled features, while diffusion representations and diffusion-generated synthetic data play complementary roles in shaping representations. Experiments on CIFAR-10, CIFAR-100, and ImageNet validate these findings, demonstrating the effectiveness of jointly leveraging diffusion representations and synthetic data within AT.
Authors: Zijie Liu, Jie Peng, Jinhao Duan, Zirui Liu, Kaixiong Zhou, Mingfu Liang, Luke Simon, Xi Liu, Zhaozhuo Xu, Tianlong Chen
Abstract: Sparse Mixture-of-Experts (SMoE) architectures are increasingly used to scale large language models efficiently, delivering strong accuracy under fixed compute budgets. However, SMoE models often suffer from severe load imbalance across experts, where a small subset of experts receives most tokens while others are underutilized. Prior work has focused mainly on training-time solutions such as routing regularization or auxiliary losses, leaving inference-time behavior, which is critical for deployment, less explored. We present a systematic analysis of expert routing during inference and identify three findings: (i) load imbalance persists and worsens with larger batch sizes, (ii) selection frequency does not reliably reflect expert importance, and (iii) overall expert workload and importance can be estimated using a small calibration set. These insights motivate inference-time mechanisms that rebalance workloads without retraining or router modification. We propose Replicate-and-Quantize (R&Q), a training-free and near-lossless framework for dynamic workload rebalancing. In each layer, heavy-hitter experts are replicated to increase parallel capacity, while less critical experts and replicas are quantized to remain within the original memory budget. We also introduce a Load-Imbalance Score (LIS) to measure routing skew by comparing heavy-hitter load to an equal allocation baseline. Experiments across representative SMoE models and benchmarks show up to 1.4x reduction in imbalance with accuracy maintained within +/-0.6%, enabling more predictable and efficient inference.
Authors: Jin Liu, Yinbin Miao, Ning Xi, Junkang Liu
Abstract: Balancing convergence efficiency and robustness under Differential Privacy (DP) is a central challenge in Federated Learning (FL). While AdamW accelerates training and fine-tuning in large-scale models, we find that directly applying it to Differentially Private FL (DPFL) suffers from three major issues: (i) data heterogeneity and privacy noise jointly amplify the variance of second-moment estimator, (ii) DP perturbations bias the second-moment estimator, and (iii) DP amplify AdamW sensitivity to local overfitting, worsening client drift. We propose DP-FedAdamW, the first AdamW-based optimizer for DPFL. It restores AdamW under DP by stabilizing second-moment variance, removing DP-induced bias, and aligning local updates to the global descent to curb client drift. Theoretically, we establish an unbiased second-moment estimator and prove a linearly accelerated convergence rate without any heterogeneity assumption, while providing tighter $(\varepsilon,\delta)$-DP guarantees. Our empirical results demonstrate the effectiveness of DP-FedAdamW across language and vision Transformers and ResNet-18. On Tiny-ImageNet (Swin-Base, $\varepsilon=1$), DP-FedAdamW outperforms the state-of-the-art (SOTA) by 5.83\%. The code is available in Appendix.
Authors: Caroline Horsch, Laurens Engwegen, Max Weltevrede, Matthijs T. J. Spaan, Wendelin B\"ohmer
Abstract: In reinforcement learning, abstraction methods that remove unnecessary information from the observation are commonly used to learn policies which generalize better to unseen tasks. However, these methods often overlook a crucial weakness: the function which extracts the reduced-information representation has unknown generalization ability in unseen observations. In this paper, we address this problem by presenting an information removal method which more reliably generalizes to new states. We accomplish this by using a learned masking function which operates on, and is integrated with, the attention weights within an attention-based policy network. We demonstrate that our method significantly improves policy generalization to unseen tasks in the Procgen benchmark compared to standard PPO and masking approaches.
Authors: Moritz A. Zanger, Yijun Wu, Pascal R. Van der Vaart, Wendelin B\"ohmer, Matthijs T. J. Spaan
Abstract: Uncertainty quantification is central to safe and efficient deployments of deep learning models, yet many computationally practical methods lack lacking rigorous theoretical motivation. Random network distillation (RND) is a lightweight technique that measures novelty via prediction errors against a fixed random target. While empirically effective, it has remained unclear what uncertainties RND measures and how its estimates relate to other approaches, e.g. Bayesian inference or deep ensembles. This paper establishes these missing theoretical connections by analyzing RND within the neural tangent kernel framework in the limit of infinite network width. Our analysis reveals two central findings in this limit: (1) The uncertainty signal from RND -- its squared self-predictive error -- is equivalent to the predictive variance of a deep ensemble. (2) By constructing a specific RND target function, we show that the RND error distribution can be made to mirror the centered posterior predictive distribution of Bayesian inference with wide neural networks. Based on this equivalence, we moreover devise a posterior sampling algorithm that generates i.i.d. samples from an exact Bayesian posterior predictive distribution using this modified \textit{Bayesian RND} model. Collectively, our findings provide a unified theoretical perspective that places RND within the principled frameworks of deep ensembles and Bayesian inference, and offer new avenues for efficient yet theoretically grounded uncertainty quantification methods.
Authors: Yongsheng Chen, Yong Chen, Wei Guo, Xinghui Zhong
Abstract: Physics-informed neural networks (PINNs) provide a promising framework for solving inverse problems governed by partial differential equations (PDEs) by integrating observational data and physical constraints in a unified optimization objective. However, the ill-posed nature of PDE inverse problems makes them highly sensitive to noise. Even a small fraction of corrupted observations can distort internal neural representations, severely impairing accuracy and destabilizing training. Motivated by recent advances in machine unlearning and structured network pruning, we propose P-PINN, a selective pruning framework designed to unlearn the influence of corrupted data in a pretrained PINN. Specifically, starting from a PINN trained on the full dataset, P-PINN evaluates a joint residual--data fidelity indicator, a weighted combination of data misfit and PDE residuals, to partition the training set into reliable and corrupted subsets. Next, we introduce a bias-based neuron importance measure that quantifies directional activation discrepancies between the two subsets, identifying neurons whose representations are predominantly driven by corrupted samples. Building on this, an iterative pruning strategy then removes noise-sensitive neurons layer by layer. The resulting pruned network is fine-tuned on the reliable data subject to the original PDE constraints, acting as a lightweight post-processing stage rather than a complete retraining. Numerical experiments on extensive PDE inverse-problem benchmarks demonstrate that P-PINN substantially improves robustness, accuracy, and training stability under noisy conditions, achieving up to a 96.6\% reduction in relative error compared with baseline PINNs. These results indicate that activation-level post hoc pruning is a promising mechanism for enhancing the reliability of physics-informed learning in noise-contaminated settings.
Authors: Itamar Trainin, Shauli Ravfogel, Omri Abend, Amir Feder
Abstract: While Autoregressive (AR) Transformer-based Generative Language Models are frequently employed for lookahead tasks, recent research suggests a potential discrepancy in their ability to perform planning tasks that require multi-step lookahead. In this work, we investigate the distinct emergent mechanisms that arise when training AR versus Non-Autoregressive (NAR) models, such as Discrete Diffusion Models (dLLMs), on lookahead tasks. By requiring the models to plan ahead to reach the correct conclusion, we analyze how these two paradigms fundamentally differ in their approach to the problem. We identify a critical asymmetry in planning problems: while forward generation requires complex lookahead at branching junctions, reverse generation is often deterministic. This asymmetry creates an opportunity for NAR models. Through mechanistic analysis of training and inference dynamics, we demonstrate that NAR models learn to solve planning tasks by utilizing future tokens to decode backwards, avoiding the need to learn complex traversal mechanisms entirely. Consequently, we report that both AR and NAR models are able to achieve perfect accuracy on the lookahead task. However, NAR models require exponentially fewer training examples and shallower architectures compared to AR models, which often fail to converge without specific curriculum adjustments.
Authors: Alaa El Ichi, Khalide Jbilou
Abstract: Vision Transformers have achieved state-of-the-art performance in a wide range of computer vision tasks, but their practical deployment is limited by high computational and memory costs. In this paper, we introduce a novel tensor-based framework for Vision Transformers built upon the Tensor Cosine Product (Cproduct). By exploiting multilinear structures inherent in image data and the orthogonality of cosine transforms, the proposed approach enables efficient attention mechanisms and structured feature representations. We develop the theoretical foundations of the tensor cosine product, analyze its algebraic properties, and integrate it into a new Cproduct-based Vision Transformer architecture (TCP-ViT). Numerical experiments on standard classification and segmentation benchmarks demonstrate that the proposed method achieves a uniform 1/C parameter reduction (where C is the number of channels) while maintaining competitive accuracy.
Authors: Ha-Anh Hoang Nguyen, Tri-Duc Phan Le, Duc-Hoang Pham, Huy-Son Nguyen, Cam-Van Thi Nguyen, Duc-Trong Le, Hoang-Quynh Le
Abstract: This paper tackles the problem of time-to-event counterfactual survival prediction, aiming to optimize individualized survival outcomes in the presence of heterogeneity and censored data. We propose CURE, a framework that advances counterfactual survival modeling via comprehensive multimodal embedding and latent subgroup retrieval. CURE integrates clinical, paraclinical, demographic, and multi-omics information, which are aligned and fused through cross-attention mechanisms. Complex multi-omics signals can be adaptively refined using a mixture-of-experts architecture, emphasizing the most informative omics components. Building upon this representation, CURE implicitly retrieves patient-specific latent subgroups that capture both baseline survival dynamics and treatment-dependent variations. Experimental results on METABRIC and TCGA-LUAD datasets demonstrate that proposed CURE model consistently outperforms strong baselines in survival analysis, evaluated using the Time-dependent Concordance Index ($C^{td}$) and Integrated Brier Score (IBS). These findings highlight the potential of CURE to enhance multimodal understanding and serve as a foundation for future treatment recommendation models. All code and related resources are publicly available to facilitate the reproducibility https://github.com/L2R-UET/CURE.
Authors: Nuocheng Yang, Sihua Wang, Zhaohui Yang, Mingzhe Chen, Changchuan Yin, Kaibin Huang
Abstract: Distributed Federated Learning (DFL) enables decentralized model training across large-scale systems without a central parameter server. However, DFL faces three critical challenges: privacy leakage from honest-but-curious neighbors, slow convergence due to the lack of central coordination, and vulnerability to Byzantine adversaries aiming to degrade model accuracy. To address these issues, we propose a novel DFL framework that integrates Byzantine robustness, privacy preservation, and convergence acceleration. Within this framework, each device trains a local model using a Bayesian approach and independently selects an optimal subset of neighbors for posterior exchange. We formulate this neighbor selection as an optimization problem to minimize the global loss function under security and privacy constraints. Solving this problem is challenging because devices only possess partial network information, and the complex coupling between topology, security, and convergence remains unclear. To bridge this gap, we first analytically characterize the trade-offs between dynamic connectivity, Byzantine detection, privacy levels, and convergence speed. Leveraging these insights, we develop a fully distributed Graph Neural Network (GNN)-based Reinforcement Learning (RL) algorithm. This approach enables devices to make autonomous connection decisions based on local observations. Simulation results demonstrate that our method achieves superior robustness and efficiency with significantly lower overhead compared to traditional security and privacy schemes.
Authors: Yuxing Tian, Yiyan Qi, Fengran Mo, Weixu Zhang, Jian Guo, Jian-Yun Nie
Abstract: Dynamic graph anomaly detection (DGAD) is critical for many real-world applications but remains challenging due to the scarcity of labeled anomalies. Existing methods are either unsupervised or semi-supervised: unsupervised methods avoid the need for labeled anomalies but often produce ambiguous boundary, whereas semi-supervised methods can overfit to the limited labeled anomalies and generalize poorly to unseen anomalies. To address this gap, we consider a largely underexplored problem in DGAD: learning a discriminative boundary from normal/unlabeled data, while leveraging limited labeled anomalies \textbf{when available} without sacrificing generalization to unseen anomalies. To this end, we propose an effective, generalizable, and model-agnostic framework with three main components: (i) residual representation encoding that capture deviations between current interactions and their historical context, providing anomaly-relevant signals; (ii) a restriction loss that constrain the normal representations within an interval bounded by two co-centered hyperspheres, ensuring consistent scales while keeping anomalies separable; (iii) a bi-boundary optimization strategy that learns a discriminative and robust boundary using the normal log-likelihood distribution modeled by a normalizing flow. Extensive experiments demonstrate the superiority of our framework across diverse evaluation settings.
Authors: Nicolas Anguita, Francesco Locatello, Andrew M. Saxe, Marco Mondelli, Flavia Mancini, Samuel Lippl, Clementine Domine
Abstract: Pretraining and fine-tuning are central stages in modern machine learning systems. In practice, feature learning plays an important role across both stages: deep neural networks learn a broad range of useful features during pretraining and further refine those features during fine-tuning. However, an end-to-end theoretical understanding of how choices of initialization impact the ability to reuse and refine features during fine-tuning has remained elusive. Here we develop an analytical theory of the pretraining-fine-tuning pipeline in diagonal linear networks, deriving exact expressions for the generalization error as a function of initialization parameters and task statistics. We find that different initialization choices place the network into four distinct fine-tuning regimes that are distinguished by their ability to support feature learning and reuse, and therefore by the task statistics for which they are beneficial. In particular, a smaller initialization scale in earlier layers enables the network to both reuse and refine its features, leading to superior generalization on fine-tuning tasks that rely on a subset of pretraining features. We demonstrate empirically that the same initialization parameters impact generalization in nonlinear networks trained on CIFAR-100. Overall, our results demonstrate analytically how data and network initialization interact to shape fine-tuning generalization, highlighting an important role for the relative scale of initialization across different layers in enabling continued feature learning during fine-tuning.
Authors: Florentin Coeurdoux, Etienne Lempereur, Nathana\"el Cuvelle-Magar, Thomas Eboli, St\'ephane Mallat, Anastasia Borovykh, Eric Vanden-Eijnden
Abstract: We develop a kernel method for generative modeling within the stochastic interpolant framework, replacing neural network training with linear systems. The drift of the generative SDE is $\hat b_t(x) = \nabla\phi(x)^\top\eta_t$, where $\eta_t\in\R^P$ solves a $P\times P$ system computable from data, with $P$ independent of the data dimension $d$. Since estimates are inexact, the diffusion coefficient $D_t$ affects sample quality; the optimal $D_t^*$ from Girsanov diverges at $t=0$, but this poses no difficulty and we develop an integrator that handles it seamlessly. The framework accommodates diverse feature maps -- scattering transforms, pretrained generative models etc. -- enabling training-free generation and model combination. We demonstrate the approach on financial time series, turbulence, and image generation.
Authors: Thanh Q. Tran, Arun Verma, Kiwan Wong, Bryan Kian Hsiang Low, Daniela Rus, Wei Xiao
Abstract: Despite the state-of-the-art performance of large language models (LLMs) across diverse tasks, their susceptibility to adversarial attacks and unsafe content generation remains a major obstacle to deployment, particularly in high-stakes settings. Addressing this challenge requires safety mechanisms that are both practically effective and supported by rigorous theory. We introduce BarrierSteer, a novel framework that formalizes response safety by embedding learned non-linear safety constraints directly into the model's latent representation space. BarrierSteer employs a steering mechanism based on Control Barrier Functions (CBFs) to efficiently detect and prevent unsafe response trajectories during inference with high precision. By enforcing multiple safety constraints through efficient constraint merging, without modifying the underlying LLM parameters, BarrierSteer preserves the model's original capabilities and performance. We provide theoretical results establishing that applying CBFs in latent space offers a principled and computationally efficient approach to enforcing safety. Our experiments across multiple models and datasets show that BarrierSteer substantially reduces adversarial success rates, decreases unsafe generations, and outperforms existing methods.
Authors: Ezra Edelman, Surbhi Goel
Abstract: We study online learning in the adversarial injection model introduced by [Goel et al. 2017], where a stream of labeled examples is predominantly drawn i.i.d.\ from an unknown distribution $\mathcal{D}$, but may be interspersed with adversarially chosen instances without the learner knowing which rounds are adversarial. Crucially, labels are always consistent with a fixed target concept (the clean-label setting). The learner is additionally allowed to abstain from predicting, and the total error counts the mistakes whenever the learner decides to predict and incorrect abstentions when it abstains on i.i.d.\ rounds. Perhaps surprisingly, prior work shows that oracle access to the underlying distribution yields $O(d^2 \log T)$ combined error for VC dimension $d$, while distribution-agnostic algorithms achieve only $\tilde{O}(\sqrt{T})$ for restricted classes, leaving open whether this gap is fundamental. We resolve this question by proving a matching $\Omega(\sqrt{T})$ lower bound for VC dimension $1$, establishing a sharp separation between the two information regimes. On the algorithmic side, we introduce a potential-based framework driven by \emph{robust witnesses}, small subsets of labeled examples that certify predictions while remaining resilient to adversarial contamination. We instantiate this framework using two combinatorial dimensions: (1) \emph{inference dimension}, yielding combined error $\tilde{O}(T^{1-1/k})$ for classes of inference dimension $k$, and (2) \emph{certificate dimension}, a new relaxation we introduce. As an application, we show that halfspaces in $\mathbb{R}^2$ have certificate dimension $3$, obtaining the first distribution-agnostic bound of $\tilde{O}(T^{2/3})$ for this class. This is notable since [Blum et al. 2021] showed halfspaces are not robustly learnable under clean-label attacks without abstention.
Authors: Yunxiao Zhao, Changxiao Cai
Abstract: Diffusion language models (DLMs) have recently emerged as a promising alternative to autoregressive (AR) approaches, enabling parallel token generation beyond a rigid left-to-right order. Despite growing empirical success, the theoretical understanding of how unmasking schedules -- which specify the order and size of unmasked tokens during sampling -- affect generation quality remains limited. In this work, we introduce a distribution-agnostic unmasking schedule for DLMs that adapts to the (unknown) dependence structure of the target data distribution, without requiring any prior knowledge or hyperparameter tuning. In contrast to prior deterministic procedures that fix unmasking sizes, our method randomizes the number of tokens revealed at each iteration. We show that, for two specific parameter choices, the sampling convergence guarantees -- measured by Kullback-Leibler (KL) divergence -- scale as $\widetilde O(\mathsf{TC}/K)$ and $\widetilde O(\mathsf{DTC}/K)$ respectively. Here, $K$ is the number of iterations, and $\mathsf{TC}$ and $\mathsf{DTC}$ are the total correlation and dual total correlation of the target distribution, capturing the intrinsic dependence structure underlying the data. Importantly, our guarantees hold in the practically relevant parallel-sampling regime $K
Authors: Wendi Li, Sharon Li
Abstract: Current reinforcement learning objectives for large-model reasoning primarily focus on maximizing expected rewards. This paradigm can lead to overfitting to dominant reward signals, while neglecting alternative yet valid reasoning trajectories, thereby limiting diversity and exploration. To address this issue, we introduce Learning Advantage Distributions (LAD), a distribution-matching framework that replaces advantage maximization with learning the advantage-induced distribution. By establishing the equivalence between the optimal policy update and an advantage-based target distribution, we derive a practical LAD objective formulated as minimizing an $f$-divergence between the policy-induced and advantage-induced distributions. This yields a gradient update that increases likelihood for high-advantage responses while suppressing over-confident probability growth, preventing collapse without requiring auxiliary entropy regularization. LAD incurs no extra training cost compared to GRPO and scales naturally to LLM post-training. In a controlled bandit setting, LAD faithfully recovers the multimodal advantage distribution, validating the theoretical formulation. Experiments on math and code reasoning tasks across several LLM backbones show that LAD reliably improves both accuracy and generative diversity.
Authors: Zhenyao Ma, Yue Liang, Dongxu Li
Abstract: Inspired by behavioral science, we propose Behavior Learning (BL), a novel general-purpose machine learning framework that learns interpretable and identifiable optimization structures from data, ranging from single optimization problems to hierarchical compositions. It unifies predictive performance, intrinsic interpretability, and identifiability, with broad applicability to scientific domains involving optimization. BL parameterizes a compositional utility function built from intrinsically interpretable modular blocks, which induces a data distribution for prediction and generation. Each block represents and can be written in symbolic form as a utility maximization problem (UMP), a foundational paradigm in behavioral science and a universal framework of optimization. BL supports architectures ranging from a single UMP to hierarchical compositions, the latter modeling hierarchical optimization structures. Its smooth and monotone variant (IBL) guarantees identifiability. Theoretically, we establish the universal approximation property of BL, and analyze the M-estimation properties of IBL. Empirically, BL demonstrates strong predictive performance, intrinsic interpretability and scalability to high-dimensional data. Code: https://github.com/MoonYLiang/Behavior-Learning ; install via pip install blnetwork.
Authors: Suraj Prasad, Anubha Pant
Abstract: Vision-language models like CLIP have demonstrated remarkable zero-shot capabilities, yet their adaptation to federated learning scenarios presents significant challenges, particularly regarding generalization to unseen classes. The original FedTPG paper \cite{Qiu2024} addresses this limitation by introducing a text driven prompt generation network that dynamically creates prompts conditioned on class names, enabling better cross-class generalization in federated settings. In this work, we present a faithful replication study of FedTPG, evaluating the pre-trained model on six diverse vision datasets: Caltech101, Oxford Flowers, FGVC Aircraft, Oxford Pets, Food-101, and DTD. Our evaluation achieves results within 0.2\% of the original paper's reported accuracies, with an average accuracy of 74.58\% on seen (base) classes and 76.00\% on unseen (new) classes, demonstrating a +1.43 percentage point improvement in generalization. These results validate the original paper's core claims: (1) text-driven prompt generation enables superior generalization to unseen classes compared to static prompt learning methods, and (2) federated training of prompt generators maintains high performance across diverse visual domains without sharing private data. Our successful replication confirms the robustness and reproducibility of the FedTPG approach.
Authors: Shiyu Wang, Haolin Chen, Liangwei Yang, Jielin Qiu, Rithesh Murthy, Ming Zhu, Zixiang Chen, Silvio Savarese, Caiming Xiong, Shelby Heinecke, Huan Wang
Abstract: We propose a diffusion-based framework for prompt optimization that leverages Diffusion Language Models (DLMs) to iteratively refine system prompts through masked denoising. By conditioning on interaction traces, including user queries, model responses, and optional feedback, our method enables flexible, span-level prompt updates without requiring gradient access or modifying the downstream language model. Across diverse benchmarks (e.g., $\tau$-bench, SST-2, SST-5), DLM-optimized prompts consistently improve the performance of a frozen target LLM (e.g., GPT-4o-mini). We further show that moderate diffusion step counts provide the best balance between refinement quality and stability. These results highlight diffusion-based prompt optimization as a general, model-agnostic, and scalable approach for enhancing LLM performance through iterative prompt refinement.
Authors: Faruk Alpay, Bugra Kilictas
Abstract: Multi-agent language systems can exhibit a failure mode where a shared dominant context progressively absorbs individual semantics, yielding near-uniform behavior across agents. We study this effect under the name Asymptotic Semantic Collapse in Hierarchical Optimization. In a closed linguistic setting with a Dominant Anchor Node whose semantic state has effectively infinite inertia, we show that repeated interactions with Peripheral Agent Nodes drive an asymptotic alignment that minimizes a global loss. We model semantic states as points on a Riemannian manifold and analyze the induced projection dynamics. Two consequences follow. First, the limiting semantic configuration is insensitive to the optimization history: both smooth gradient-style updates and stochastic noisy updates converge to the same topological endpoint, establishing path independence at convergence. Second, the degree of context dependence controls information content: moving from atomic (independent) representations to fully entangled (context-bound) representations forces the node entropy, interpreted as available degrees of freedom, to vanish in the limit. The theory connects information-theoretic quantities with differential-geometric structure and suggests an interpretation as an immutable consensus rule that constrains agents to a shared semantic grammar. A lightweight dataset-free benchmark on an RWKV-7 13B GGUF checkpoint complements the analysis, reporting zero hash collisions, mean compliance of 0.50 under greedy decoding and 0.531 under stochastic decoding, and final Jaccard-to-anchor similarity values of 0.295 and 0.224, respectively.
Authors: Gaia A. Bertolino, Yuwei Zhang, Tong Xia, Domenico Talia, Cecilia Mascolo
Abstract: Respiratory diseases are a leading cause of death globally, highlighting the urgent need for early and accessible screening methods. While some lung auscultation analysis has been automated and machine learning audio based models are able to predict respiratory pathologies, there remains a critical gap: the lack of intelligent systems that can interact in real-time consultations using natural language. Unlike other clinical domains, such as electronic health records, radiological images, and biosignals, where numerous question-answering (QA) datasets and models have been established, audio-based modalities remain notably underdeveloped. We curated and harmonized data from 11 diverse respiratory audio datasets to construct the first Respiratory Audio Question Answering (RA-QA) dataset. As the first multimodal QA resource of its kind focused specifically on respiratory health, RA-QA bridges clinical audio and natural language in a structured, scalable format. This new data resource contains about 7.5 million QA pairs spanning more than 60 attributes and three question types: single verification, multiple choice, and open-ended questions. Building upon this dataset, we introduce a novel benchmark that compares audio-text generation models with traditional audio classifiers to evaluate their respective performance.\\Our experiments reveal interesting performance variations across different attributes and question types, establishing a baseline and paving the way for more advanced architectures that could further improve the performance. By bridging machine learning with real-world clinical dialogue, our work opens the door to the development of more interactive, intelligent, and accessible diagnostic tools in respiratory healthcare.
Authors: Xiaoyan Bai, Alexander Baumgartner, Haojia Sun, Ari Holtzman, Chenhao Tan
Abstract: Reproducibility crises across sciences highlight the limitations of the paper-centric review system in assessing the rigor and reproducibility of research. AI agents that autonomously design and generate large volumes of research outputs exacerbate these challenges. In this work, we address the growing challenges of scalability and rigor by flipping the dynamic and developing AI agents as research evaluators. We propose the first execution-grounded evaluation framework that verifies research beyond narrative review by examining code and data alongside the paper. We use mechanistic interpretability research as a testbed, build standardized research output, and develop MechEvalAgent, an automated evaluation framework that assesses the coherence of the experimental process, the reproducibility of results, and the generalizability of findings. We show that our framework achieves above 80% agreement with human judges, identifies substantial methodological problems, and surfaces 51 additional issues that human reviewers miss. Our work demonstrates the potential of AI agents to transform research evaluation and pave the way for rigorous scientific practices.
Authors: Zhangfan Yang, Baoyun Chen, Dong Xu, Jia Wang, Ruibin Bai, Junkai Ji, Zexuan Zhu
Abstract: Protein-ligand scoring is a central component of structure-based drug design, underpinning molecular docking, virtual screening, and pose optimization. Conventional physics-based energy functions are often computationally expensive, limiting their utility in large-scale screening. In contrast, deep learning-based scoring models offer improved computational efficiency but frequently suffer from limited cross-target generalization and poor interpretability, which restrict their practical applicability. Here we present BioLM-Score, a simple yet generalizable protein-ligand scoring model that couples geometric modeling with representation learning. Specifically, it employs modality-specific and structure-aware encoders for proteins and ligands, each augmented with biomolecular language models to enrich structural and chemical representations. Subsequently, these representations are integrated through a mixture density network to predict multimodal interatomic distance distributions, from which statistically grounded likelihood-based scores are derived. Evaluations on the CASF-2016 benchmark demonstrate that BioLM-Score achieves significant improvements across docking, scoring, ranking, and screening tasks. Moreover, the proposed scoring function serves as an effective optimization objective for guiding docking protocols and conformational search. In summary, BioLM-Score provides a principled and practical alternative to existing scoring functions, combining efficiency, generalization, and interpretability for structure-based drug discovery.
Authors: Christopher Warner, Jonas Mago, JR Huml, Mohamed Osman, Beren Millidge
Abstract: We present \texttt{ZUNA}, a 380M-parameter masked diffusion autoencoder trained to perform masked channel infilling and superresolution for arbitrary electrode numbers and positions in EEG signals. The \texttt{ZUNA} architecture tokenizes multichannel EEG into short temporal windows and injects spatiotemporal structure via a 4D rotary positional encoding over (x,y,z,t), enabling inference on arbitrary channel subsets and positions. We train ZUNA on an aggregated and harmonized corpus spanning 208 public datasets containing approximately 2 million channel-hours using a combined reconstruction and heavy channel-dropout objective. We show that \texttt{ZUNA} substantially improves over ubiquitous spherical-spline interpolation methods, with the gap widening at higher dropout rates. Crucially, compared to other deep learning methods in this space, \texttt{ZUNA}'s performance \emph{generalizes} across datasets and channel positions allowing it to be applied directly to novel datasets and problems. Despite its generative capabilities, \texttt{ZUNA} remains computationally practical for deployment. We release Apache-2.0 weights and an MNE-compatible preprocessing/inference stack to encourage reproducible comparisons and downstream use in EEG analysis pipelines.
Authors: Emil Hoffmann, Maximilian Schebek, Leon Klein, Frank No\'e, Jutta Rogal
Abstract: Sampling equilibrium distributions is fundamental to statistical mechanics. While flow matching has emerged as scalable state-of-the-art paradigm for generative modeling, its potential for equilibrium sampling in condensed-phase systems remains largely unexplored. We address this by incorporating the periodicity inherent to these systems into continuous normalizing flows using Riemannian flow matching. The high computational cost of exact density estimation intrinsic to continuous normalizing flows is mitigated by using Hutchinson's trace estimator, utilizing a crucial bias-correction step based on cumulant expansion to render the stochastic estimates suitable for rigorous thermodynamic reweighting. Our approach is validated on monatomic ice, demonstrating the ability to train on systems of unprecedented size and obtain highly accurate free energy estimates without the need for traditional multistage estimators.
Authors: Ihor Stepanov, Mykhailo Shtopko, Dmytro Vodianytskyi, Oleksandr Lukashov
Abstract: This paper introduces GLiNER-bi-Encoder, a novel architecture for Named Entity Recognition (NER) that harmonizes zero-shot flexibility with industrial-scale efficiency. While the original GLiNER framework offers strong generalization, its joint-encoding approach suffers from quadratic complexity as the number of entity labels increases. Our proposed bi-encoder design decouples the process into a dedicated label encoder and a context encoder, effectively removing the context-window bottleneck. This architecture enables the simultaneous recognition of thousands, and potentially millions, of entity types with minimal overhead. Experimental results demonstrate state-of-the-art zero-shot performance, achieving 61.5 percent Micro-F1 on the CrossNER benchmark. Crucially, by leveraging pre-computed label embeddings, GLiNER-bi-Encoder achieves up to a 130 times throughput improvement at 1024 labels compared to its uni-encoder predecessors. Furthermore, we introduce GLiNKER, a modular framework that leverages this architecture for high-performance entity linking across massive knowledge bases such as Wikidata.
Authors: Nahom Birhan, Daniel Wesego, Dereje Shenkut, Frank Liu, Daniel Takabi
Abstract: Personalized federated learning (PFL) creates client-specific models to handle data heterogeneity. Previously, PFL has been shown to be naturally resistant to backdoor attack propagation across clients. In this work, we reveal that PFL remains vulnerable to backdoor attacks through a novel frequency-domain approach. We propose DCInject, an adaptive frequency-domain backdoor attack for PFL, which removes portions of the zero-frequency (DC) component and replaces them with Gaussian-distributed samples in the frequency domain. Our attack achieves superior attack success rates while maintaining clean accuracy across four datasets (CIFAR-10/100, GTSRB, SVHN) compared to existing spatial-domain attacks, evaluated under parameter decoupling based personalization. DCInject achieves superior performance with ASRs of 96.83% (CIFAR-10), 99.38% (SVHN), and 100% (GTSRB) while maintaining clean accuracy. Under I-BAU defense, DCInject demonstrates strong persistence, retaining 90.30% ASR vs BadNet's 58.56% on VGG-16, exposing critical vulnerabilities in PFL security assumptions. Our code is available at https://github.com/NahomMA/DCINject-PFL
Authors: Xiu Li
Abstract: A dominant paradigm in visual intelligence treats semantics as a static property of latent representations, assuming that meaning can be discovered through geometric proximity in high dimensional embedding spaces. In this work, we argue that this view is physically incomplete. We propose that intelligence is not a passive mirror of reality but a property of a physically realizable agent, a system bounded by finite memory, finite compute, and finite energy interacting with a high entropy environment. We formalize this interaction through the kinematic structure of an Observation Semantics Fiber Bundle, where raw sensory observation data (the fiber) is projected onto a low entropy causal semantic manifold (the base). We prove that for any bounded agent, the thermodynamic cost of information processing (Landauer's Principle) imposes a strict limit on the complexity of internal state transitions. We term this limit the Semantic Constant B. From these physical constraints, we derive the necessity of symbolic structure. We show that to model a combinatorial world within the bound B, the semantic manifold must undergo a phase transition, it must crystallize into a discrete, compositional, and factorized form. Thus, language and logic are not cultural artifacts but ontological necessities the solid state of information required to prevent thermal collapse. We conclude that understanding is not the recovery of a hidden latent variable, but the construction of a causal quotient that renders the world algorithmically compressible and causally predictable.
Authors: Yanlin Zhang, Linjie Xu, Quan Gan, David Wipf, Minjie Wang
Abstract: Recent advances in tabular in-context learning (ICL) show that a single pretrained model can adapt to new prediction tasks from a small set of labeled examples, avoiding per-task training and heavy tuning. However, many real-world tasks live in relational databases, where predictive signal is spread across multiple linked tables rather than a single flat table. We show that tabular ICL can be extended to relational prediction with a simple recipe: automatically featurize each target row using relational aggregations over its linked records, materialize the resulting augmented table, and run an off-the-shelf tabular foundation model on it. We package this approach in \textit{RDBLearn} (https://github.com/HKUSHXLab/rdblearn), an easy-to-use toolkit with a scikit-learn-style estimator interface that makes it straightforward to swap different tabular ICL backends; a complementary agent-specific interface is provided as well. Across a broad collection of RelBench and 4DBInfer datasets, RDBLearn is the best-performing foundation model approach we evaluate, at times even outperforming strong supervised baselines trained or fine-tuned on each dataset.
Authors: Sarah M\"uller, Philipp Berens
Abstract: Although deep learning models in medical imaging often achieve excellent classification performance, they can rely on shortcut learning, exploiting spurious correlations or confounding factors that are not causally related to the target task. This poses risks in clinical settings, where models must generalize across institutions, populations, and acquisition conditions. Feature disentanglement is a promising approach to mitigate shortcut learning by separating task-relevant information from confounder-related features in latent representations. In this study, we systematically evaluated feature disentanglement methods for mitigating shortcuts in medical imaging, including adversarial learning and latent space splitting based on dependence minimization. We assessed classification performance and disentanglement quality using latent space analyses across one artificial and two medical datasets with natural and synthetic confounders. We also examined robustness under varying levels of confounding and compared computational efficiency across methods. We found that shortcut mitigation methods improved classification performance under strong spurious correlations during training. Latent space analyses revealed differences in representation quality not captured by classification metrics, highlighting the strengths and limitations of each method. Model reliance on shortcuts depended on the degree of confounding in the training data. The best-performing models combine data-centric rebalancing with model-centric disentanglement, achieving stronger and more robust shortcut mitigation than rebalancing alone while maintaining similar computational efficiency.
Authors: Vasile Marian, Yong-Bin Kang, Alexander Buddery
Abstract: Synthetic images are increasingly used to augment object-detection training sets, but reliably evaluating a synthetic dataset before training remains difficult: standard global generative metrics (e.g., FID) often do not predict downstream detection mAP. We present a controlled evaluation of synthetic augmentation for YOLOv11 across three single-class detection regimes -- Traffic Signs (sparse/near-saturated), Cityscapes Pedestrian (dense/occlusion-heavy), and COCO PottedPlant (multi-instance/high-variability). We benchmark six GAN-, diffusion-, and hybrid-based generators over augmentation ratios from 10% to 150% of the real training split, and train YOLOv11 both from scratch and with COCO-pretrained initialization, evaluating on held-out real test splits (mAP@0.50:0.95). For each dataset-generator-augmentation configuration, we compute pre-training dataset metrics under a matched-size bootstrap protocol, including (i) global feature-space metrics in both Inception-v3 and DINOv2 embeddings and (ii) object-centric distribution distances over bounding-box statistics. Synthetic augmentation yields substantial gains in the more challenging regimes (up to +7.6% and +30.6% relative mAP in Pedestrian and PottedPlant, respectively) but is marginal in Traffic Signs and under pretrained fine-tuning. To separate metric signal from augmentation quantity, we report both raw and augmentation-controlled (residualized) correlations with multiple-testing correction, showing that metric-performance alignment is strongly regime-dependent and that many apparent raw associations weaken after controlling for augmentation level.
Authors: Suna Bu\u{g}day, Yvan Saeys, Jonathan Peck
Abstract: Generative models are increasingly used to improve the quality of medical imaging, such as reconstruction of magnetic resonance images and computed tomography. However, it is well-known that such models are susceptible to hallucinations: they may insert features into the reconstructed image which are not actually present in the original image. In a medical setting, such hallucinations may endanger patient health as they can lead to incorrect diagnoses. In this work, we aim to quantify the extent to which state-of-the-art generative models suffer from hallucinations in the context of magnetic resonance image reconstruction. Specifically, we craft adversarial perturbations resembling random noise for the unprocessed input images which induce hallucinations when reconstructed using a generative model. We perform this evaluation on the brain and knee images from the fastMRI data set using UNet and end-to-end VarNet architectures to reconstruct the images. Our results show that these models are highly susceptible to small perturbations and can be easily coaxed into producing hallucinations. This fragility may partially explain why hallucinations occur in the first place and suggests that a carefully constructed adversarial training routine may reduce their prevalence. Moreover, these hallucinations cannot be reliably detected using traditional image quality metrics. Novel approaches will therefore need to be developed to detect when hallucinations have occurred.
Authors: Amy Vennos, Xin Xing, Christopher T. Franck
Abstract: Machine-generated probability predictions are essential in modern classification tasks such as image classification. A model is well calibrated when its predicted probabilities correspond to observed event frequencies. Despite the need for multicategory recalibration methods, existing methods are limited to (i) comparing calibration between two or more models rather than directly assessing the calibration of a single model, (ii) requiring under-the-hood model access, e.g., accessing logit-scale predictions within the layers of a neural network, and (iii) providing output which is difficult for human analysts to understand. To overcome (i)-(iii), we propose Multicategory Linear Log Odds (MCLLO) recalibration, which (i) includes a likelihood ratio hypothesis test to assess calibration, (ii) does not require under-the-hood access to models and is thus applicable on a wide range of classification problems, and (iii) can be easily interpreted. We demonstrate the effectiveness of the MCLLO method through simulations and three real-world case studies involving image classification via convolutional neural network, obesity analysis via random forest, and ecology via regression modeling. We compare MCLLO to four comparator recalibration techniques utilizing both our hypothesis test and the existing calibration metric Expected Calibration Error to show that our method works well alone and in concert with other methods.
Authors: Zhiqin Qian, Ryan Diaz, Sangwon Seo, Vaibhav Unhelkar
Abstract: When training artificial intelligence (AI) to perform tasks, humans often care not only about whether a task is completed but also how it is performed. As AI agents tackle increasingly complex tasks, aligning their behavior with human-provided specifications becomes critical for responsible AI deployment. Reward design provides a direct channel for such alignment by translating human expectations into reward functions that guide reinforcement learning (RL). However, existing methods are often too limited to capture nuanced human preferences that arise in long-horizon tasks. Hence, we introduce Hierarchical Reward Design from Language (HRDL): a problem formulation that extends classical reward design to encode richer behavioral specifications for hierarchical RL agents. We further propose Language to Hierarchical Rewards (L2HR) as a solution to HRDL. Experiments show that AI agents trained with rewards designed via L2HR not only complete tasks effectively but also better adhere to human specifications. Together, HRDL and L2HR advance the research on human-aligned AI agents.
Authors: Vatsal Goel, Rishon Dsouza, Nikhil Ega, Amey Ramesh Rambatla, Rob Friel, Shuai Shao, Yash Sheth
Abstract: Real-time guardrails require evaluation that is accurate, cheap, and fast - yet today's default, LLM-as-a-judge (LLMAJ), is slow, expensive, and operationally non-deterministic due to multi-token generation. We present Luna-2, a novel architecture that leverages decoder-only small language models (SLMs) into a deterministic evaluation model to reliably compute complex task-specific LLMAJ metrics (e.g. toxicity, hallucination, tool selection quality, etc.) at an accuracy at par or higher than LLMAJ using frontier LLMs while drastically reducing the cost and latency of computation. Each metric is implemented as a lightweight LoRA/PEFT head on top of a shared SLM backbone, enabling hundreds of specialized metrics to run concurrently on a single GPU, deployable locally next to AI systems in a privacy-preserving and latency optimizing manner. Across content safety and hallucination benchmarks, Luna-2 matches the accuracy of state-of-the-art LLM-based evaluators while reducing inference cost by over 80x and latency by over 20x. In this paper, we outline the model architecture, training methodology and report real-world empirical results on accuracy, latency, and throughput results. In production, Luna-2 is protecting 100M+ AI sessions and processing over 100B tokens per month for our customers with eval cost savings of over $30M annually.
Authors: Anjiabei Wang, Shuangge Wang, Tesca Fitzgerald
Abstract: Corrections offer a natural modality for people to provide feedback to a robot, by (i) intervening in the robot's behavior when they believe the robot is failing (or will fail) the task objectives and (ii) modifying the robot's behavior to successfully fulfill the task. Each correction offers information on what the robot should and should not do, where the corrected behavior is more aligned with task objectives than the original behavior. Most prior work on learning from corrections involves interpreting a correction as a new demonstration (consisting of the modified robot behavior), or a preference (for the modified trajectory compared to the robot's original behavior). However, this overlooks one essential element of the correction feedback, which is the human's decision to intervene in the robot's behavior in the first place. This decision can be influenced by multiple factors including the robot's task progress, alignment with human expectations, dynamics, motion legibility, and optimality. In this work, we investigate whether the timing of this decision can offer a useful signal for inferring these task-relevant influences. In particular, we investigate three potential applications for this learning signal: (1) identifying features of a robot's motion that may prompt people to correct it, (2) quickly inferring the final goal of a human's correction based on the timing and initial direction of their correction motion, and (3) learning more precise constraints for task objectives. Our results indicate that correction timing results in improved learning for the first two of these applications. Overall, our work provides new insights on the value of correction timing as a signal for robot learning.
Authors: Mohammad Heydari, Terence D. Todd, Dongmei Zhao, George Karakostas
Abstract: A Digital Twin (DT) may protect information that is considered private to its associated physical system. For a mobile device, this may include its mobility profile, recent location(s), and experienced channel conditions. Online schedulers, however, typically use this type of information to perform tasks such as shared bandwidth and channel time slot assignments. In this paper, we consider three transmission scheduling problems with energy constraints, where such information is needed, and yet must remain private: minimizing total transmission time when (i) fixed-power or (ii) fixed-rate time slotting with power control is used, and (iii) maximizing the amount of data uploaded in a fixed time period. Using a real-time federated optimization framework, we show how the scheduler can iteratively interact only with the DTs to produce global fractional solutions to these problems, without the latter revealing their private information. Then dependent rounding is used to round the fractional solution into a channel transmission schedule for the physical systems. Experiments show consistent makespan reductions with near-zero bandwidth/energy violations and millisecond-order end-to-end runtime for typical edge server hardware. To the best of our knowledge, this is the first framework that enables channel sharing across DTs using operations that do not expose private data.
Authors: Tomasz Rybotycki, Sebastian Dziura, Piotr Gawron
Abstract: With fault-tolerant quantum computing on the horizon, there is growing interest in applying quantum computational methods to data-intensive scientific fields like remote sensing. Quantum machine learning (QML) has already demonstrated potential for such demanding tasks. One area of particular focus is quantum data fusion -- a complex data analysis problem that has attracted significant recent attention. In this work, we introduce an automated QML (AQML) approach for addressing data fusion challenges. We evaluate how AQML-generated quantum circuits perform compared to classical multilayer perceptrons (MLPs) and manually designed QML models when processing multisource inputs. Furthermore, we apply our method to change detection using the multispectral ONERA dataset, achieving improved accuracy over previously reported QML-based change detection results.
Authors: Harry Robertshaw, Nikola Fischer, Lennart Karstensen, Benjamin Jackson, Xingyu Chen, S. M. Hadi Sadati, Christos Bergeles, Alejandro Granados, Thomas C Booth
Abstract: Mechanical thrombectomy (MT) is typically the optimal treatment for acute ischemic stroke involving large vessel occlusions, but access is limited due to geographic and logistical barriers. Reinforcement learning (RL) shows promise in autonomous endovascular navigation, but generalization across 'long' navigation tasks remains challenging. We propose a Hierarchical Modular Multi-Agent Reinforcement Learning (HM-MARL) framework for autonomous two-device navigation in vitro, enabling efficient and generalizable navigation. HM-MARL was developed to autonomously navigate a guide catheter and guidewire from the femoral artery to the internal carotid artery (ICA). A modular multi-agent approach was used to decompose the complex navigation task into specialized subtasks, each trained using Soft Actor-Critic RL. The framework was validated in both in silico and in vitro testbeds to assess generalization and real-world feasibility. In silico, a single-vasculature model achieved 92-100% success rates on individual anatomies, while a multi-vasculature model achieved 56-80% across multiple patient anatomies. In vitro, both HM-MARL models successfully navigated 100% of trials from the femoral artery to the right common carotid artery and 80% to the right ICA but failed on the left-side vessel superhuman challenge due to the anatomy and catheter type used in navigation. This study presents the first demonstration of in vitro autonomous navigation in MT vasculature. While HM-MARL enables generalization across anatomies, the simulation-to-real transition introduces challenges. Future work will refine RL strategies using world models and validate performance on unseen in vitro data, advancing autonomous MT towards clinical translation.
Authors: Ibrahim Kilinc, Robert W. Heath Jr
Abstract: AI/ML-based beam selection methods coupled with location information effectively reduce beam training overhead. Unfortunately, heterogeneous antenna hardware with varying dimensions, orientations, codebooks, element patterns, and polarization angles limits their feasibility and generalization. This challenge requires either a heterogeneity-agnostic model functional under these variations, or developing many models for each configuration, which is infeasible and expensive in practice. In this paper, we propose a unifying AI/ML-based beam selection algorithm supporting antenna heterogeneity by predicting wireless propagation characteristics independent of antenna configuration. We derive a reference signal received power (RSRP) model that decouples propagation characteristics from antenna configuration. We propose an optimization framework to extract propagation variables consisting of angle-of-arrival (AoA), angle-of-departure (AoD), and a matrix incorporating path gain and channel depolarization from beamformed RSRP measurements. We develop a three-stage autoregressive network to predict these variables from user location, enabling RSRP calculation and beam selection for arbitrary antenna configurations without retraining or having a separate model for each configuration. Simulation results show our heterogeneity-agnostic method provides spectral efficiency close to that of genie-aided selection both with and without antenna heterogeneity.
Authors: Joshua Nunley
Abstract: How does the brain predict physical outcomes while acting in the world? Machine learning world models compress visual input into latent spaces, discarding the spatial structure that characterizes sensory cortex. We propose isomorphic world models: architectures preserving sensory topology so that physics prediction becomes geometric propagation rather than abstract state transition. We implement this using neural fields with motor-gated channels, where activity evolves through local lateral connectivity and motor commands multiplicatively modulate specific populations. Three experiments support this approach: (1) local connectivity is sufficient to learn ballistic physics, with predictions traversing intermediate locations rather than "teleporting"; (2) policies trained entirely in imagination transfer to real physics at nearly twice the rate of latent-space alternatives; and (3) motor-gated channels spontaneously develop body-selective encoding through visuomotor prediction alone. These findings suggest intuitive physics and body schema may share a common origin in spatially structured neural dynamics.
Authors: Martin Bertran, Riccardo Fogliato, Zhiwei Steven Wu
Abstract: The conclusions of empirical research depend not only on data but on a sequence of analytic decisions that published results seldom make explicit. Past ``many-analyst" studies have demonstrated this: independent teams testing the same hypothesis on the same dataset regularly reach conflicting conclusions. But such studies require months of coordination among dozens of research groups and are therefore rarely conducted. In this work, we show that fully autonomous AI analysts built on large language models (LLMs) can reproduce a similar structured analytic diversity cheaply and at scale. We task these AI analysts with testing a pre-specified hypothesis on a fixed dataset, varying the underlying model and prompt framing across replicate runs. Each AI analyst independently constructs and executes a full analysis pipeline; an AI auditor then screens each run for methodological validity. Across three datasets spanning experimental and observational designs, AI analyst-produced analyses display wide dispersion in effect sizes, $p$-values, and binary decisions on supporting the hypothesis or not, frequently reversing whether a hypothesis is judged supported. This dispersion is structured: recognizable analytic choices in preprocessing, model specification, and inference differ systematically across LLM and persona conditions. Critically, the effects are \emph{steerable}: reassigning the analyst persona or LLM shifts the distribution of outcomes even after excluding methodologically deficient runs.
Authors: Yifei Sun, James M. Shine, Robert D. Sanders, Robin F. H. Cash, Sharon L. Naismith, Fernando Calamante, Jinglei Lv
Abstract: The white matter of the brain is organised into axonal bundles that support long-range neural communication. Although diffusion MRI (dMRI) enables detailed mapping of these pathways through tractography, how white matter pathways directly facilitate large-scale neural synchronisation remains poorly understood. We developed a data-driven framework that integrates dMRI and functional MRI (fMRI) to model the dynamic coupling supported by white matter tracks. Specifically, we employed track dynamic functional connectivity (Track-DFC) to characterise functional coupling of remote grey matter connected by individual white matter tracks. Using independent component analysis followed by k-medoids clustering, we derived functionally-coherent clusters of white matter tracks from the Human Connectome Project young adult cohort. When applied to the HCP ageing cohort, these clusters exhibited widespread age-related declines in both functional coupling strength and temporal variability. Importantly, specific clusters encompassing pathways linking control, default mode, attention, and visual systems significantly mediated the relationship between age and cognitive performance. Together, these findings depict the functional organisation of white matter tracks and provide a powerful tool to study brain ageing and cognitive decline.
Authors: Kyurae Kim, Qiang Fu, Yi-An Ma, Jacob R. Gardner, Trevor Campbell
Abstract: For approximating a target distribution given only its unnormalized log-density, stochastic gradient-based variational inference (VI) algorithms are a popular approach. For example, Wasserstein VI (WVI) and black-box VI (BBVI) perform gradient descent in measure space (Bures-Wasserstein space) and parameter space, respectively. Previously, for the Gaussian variational family, convergence guarantees for WVI have shown superiority over existing results for black-box VI with the reparametrization gradient, suggesting the measure space approach might provide some unique benefits. In this work, however, we close this gap by obtaining identical state-of-the-art iteration complexity guarantees for both. In particular, we identify that WVI's superiority stems from the specific gradient estimator it uses, which BBVI can also leverage with minor modifications. The estimator in question is usually associated with Price's theorem and utilizes second-order information (Hessians) of the target log-density. We will refer to this as Price's gradient. On the flip side, WVI can be made more widely applicable by using the reparametrization gradient, which requires only gradients of the log-density. We empirically demonstrate that the use of Price's gradient is the major source of performance improvement.
Authors: Bo Liang, Chen Gong, Haobo Wang, Qirui Liu, Rungui Zhou, Fengzhi Shao, Yubo Wang, Wei Gao, Kaichen Zhou, Guolong Cui, Chenren Xu
Abstract: Millimeter-wave Human Pose Estimation (mmWave HPE) promises privacy but suffers from poor generalization under distribution shifts. We demonstrate that brute-force data scaling is ineffective for out-of-distribution (OOD) robustness; efficiency and coverage are the true bottlenecks. To address this, we introduce WiCompass, a coverage-aware data-collection framework. WiCompass leverages large-scale motion-capture corpora to build a universal pose space ``oracle'' that quantifies dataset redundancy and identifies underrepresented motions. Guided by this oracle, WiCompass employs a closed-loop policy to prioritize collecting informative missing samples. Experiments show that WiCompass consistently improves OOD accuracy at matched budgets and exhibits superior scaling behavior compared to conventional collection strategies. By shifting focus from brute-force scaling to coverage-aware data acquisition, this work offers a practical path toward robust mmWave sensing.
Authors: Naoya Hashimoto, Yuta Kawakami, Jin Tian
Abstract: Evaluating joint probabilities of potential outcomes and observed variables, and their linear combinations, is a fundamental challenge in causal inference. This paper addresses the bounding and identification of these probabilities in settings with discrete treatment and discrete ordinal outcome. We propose new families of monotonicity assumptions and formulate the bounding problem as a linear programming problem. We further introduce a new monotonicity assumption specifically to achieve identification. Finally, we present numerical experiments to validate our methods and demonstrate their application using real-world datasets.
Authors: Leni Aniva, Iori Oikawa, David Dill, Clark Barrett
Abstract: In Machine-Assisted Theorem Proving, a theorem proving agent searches for a sequence of expressions and tactics that can prove a conjecture in a proof assistant. In this work, we introduce several novel concepts and capabilities to address obstacles faced by machine-assisted theorem proving. We first present a set of \textbf{atomic tactics}, a small finite set of tactics capable of proving any provable statement in Lean. We then introduce a \textbf{transposing atomization} algorithm which turns arbitrary proof expressions into a series of atomic tactics. We next introduce the \textbf{ExprGraph} data structure, which provides a succinct representation for Lean expressions. Finally, we present the \textbf{Nazrin Prover}, a graph neural network-based theorem proving agent using atomic tactics and ExprGraph. Nazrin circumvents many challenges faced by existing proving agents by exclusively dispatching atomic tactics, and it is robust enough to both train and evaluate on consumer-grade hardware. We demonstrate the potential of tools like Nazrin using theorems from Lean's standard library and from Mathlib.
Authors: Chun Yan Ryan Kan, Tommy Tran, Vedant Yadav, Ava Cai, Kevin Zhu, Ruizhe Li, Maheep Chaudhary
Abstract: Defending LLMs against adversarial jailbreak attacks remains an open challenge. Existing defenses rely on binary classifiers that fail when adversarial input falls outside the learned decision boundary, and repeated fine-tuning is computationally expensive while potentially degrading model capabilities. We propose MANATEE, an inference-time defense that uses density estimation over a benign representation manifold. MANATEE learns the score function of benign hidden states and uses diffusion to project anomalous representations toward safe regions--requiring no harmful training data and no architectural modifications. Experiments across Mistral-7B-Instruct, Llama-3.1-8B-Instruct, and Gemma-2-9B-it demonstrate that MANATEE reduce Attack Success Rate by up to 100\% on certain datasets, while preserving model utility on benign inputs.
Authors: Mubshra Zulfiqar, Muhammad Ayzed Mirza, Basit Qureshi
Abstract: Massive internet of things microservices require integrating renewable energy harvesting into mobile edge computing (MEC) for sustainable eScience infrastructures. Spatiotemporal mismatches between stochastic task arrivals and intermittent green energy along with complex inter-user interference in multi-antenna (MIMO) uplinks complicate real-time resource management. Traditional centralized optimization and off-policy reinforcement learning struggle with scalability and signaling overhead in dense networks. This paper proposes CADDTO-PPO, a carbon-aware decentralized dynamic task offloading framework based on multi-agent proximal policy optimization. The multi-user MIMO-MEC system is modeled as a Decentralized Partially Observable Markov Decision Process (DEC-POMDP) to jointly minimize carbon emissions and buffer latency and energy wastage. A scalable architecture utilizes decentralized execution with parameter sharing (DEPS), which enables autonomous IoT agents to make fine-grained power control and offloading decisions based solely on local observations. Additionally, a carbon-first reward structure adaptively prioritizes green time slots for data transmission to decouple system throughput from grid-dependent carbon footprints. Finally, experimental results demonstrate CADDTO-PPO outperforms deep deterministic policy gradient (DDPG) and lyapunov-based baselines. The framework achieves the lowest carbon intensity and maintains near-zero packet overflow rates under extreme traffic loads. Architectural profiling validates the framework to demonstrate a constant $O(1)$ inference complexity and theoretical lightweight feasibility for future generation sustainable IoT deployments.
Authors: Debalina Ghosh Paul, Hong Zhu, Ian Bayley
Abstract: It is now common practice in software development for large language models (LLMs) to be used to generate program code. It is desirable to evaluate the robustness of LLMs for this usage. This paper is concerned in particular with how sensitive LLMs are to variations in descriptions of the coding tasks. However, existing techniques for evaluating this robustness are unsuitable for code generation because the input data space of natural language descriptions is discrete. To address this problem, we propose a robustness evaluation method called scenario domain analysis, which aims to find the expected minimal change in the natural language descriptions of coding tasks that would cause the LLMs to produce incorrect outputs. We have formally proved the theoretical properties of the method and also conducted extensive experiments to evaluate the robustness of four state-of-the-art art LLMs: Gemini-pro, Codex, Llamma2 and Falcon 7B, and have found that we are able to rank these with confidence from best to worst. Moreover, we have also studied how robustness varies in different scenarios, including the variations with the topic of the coding task and with the complexity of its sample solution, and found that robustness is lower for more complex tasks and also lower for more advanced topics, such as multi-threading and data structures.
Authors: Tommoro Robotics, :, Jesoon Kang, Taegeon Park, Jisu An, Soo Min Kimm, Jaejoon Kim, Jinu Pahk, Byungju Kim, Junseok Lee, Namheon Baek, Sungwan Ha, Hojun Baek, Eduardo Ayerve Cruz, Wontae Kim, Junghyeon Choi, Yousuk Lee, Joonmo Han, Sunghyun Cho, Sunghyun Kwon, Soyoung Lee, Jun Ki Lee, Seung-Joon Yi, Byoung-Tak Zhang, Theo Taeyeong Kim
Abstract: We introduce Habilis-$\beta$, a fast-motion and long-lasting on-device vision-language-action (VLA) model designed for real-world deployment. Current VLA evaluation remains largely confined to single-trial success rates under curated resets, which fails to capture the fast-motion and long-lasting capabilities essential for practical operation. To address this, we introduce the Productivity-Reliability Plane (PRP), which evaluates performance through Tasks per Hour (TPH) and Mean Time Between Intervention (MTBI) under a continuous-run protocol that demands both high-speed execution and sustained robustness. Habilis-$\beta$ achieves high performance by integrating language-free pre-training on large-scale play data for robust interaction priors with post-training on cyclic task demonstrations that capture state drift across consecutive task iterations. The system further employs ESPADA for phase-adaptive motion shaping to accelerate free-space transit, utilizes rectified-flow distillation to enable high-frequency control on edge devices, and incorporates classifier-free guidance (CFG) as a deployment-time knob to dynamically balance instruction adherence and learned interaction priors. In 1-hour continuous-run evaluations, Habilis-$\beta$ achieves strong performance under the PRP metrics, compared to $\pi_{0.5}$ in both simulation and real-world environments. In simulation, Habilis-$\beta$ achieves 572.6 TPH and 39.2 s MTBI (vs. 120.5 TPH and 30.5 s for $\pi_{0.5}$), while in a real-world humanoid logistics workflow it achieves 124 TPH and 137.4 s MTBI (vs. 19 TPH and 46.1 s for $\pi_{0.5}$). Finally, Habilis-$\beta$ achieves the highest reported performance on the standard RoboTwin 2.0 leaderboard across representative tasks, validating its effectiveness in complex manipulation scenarios.
Authors: Abdullah All Tanvir, Agnibh Dasgupta, Xin Zhong
Abstract: Camera recapture introduces complex optical degradations, such as perspective warping, illumination shifts, and Moir\'e interference, that remain challenging for deep watermarking systems. We present TIACam, a text-anchored invariant feature learning framework with auto-augmentation for camera-robust zero-watermarking. The method integrates three key innovations: (1) a learnable auto-augmentor that discovers camera-like distortions through differentiable geometric, photometric, and Moir\'e operators; (2) a text-anchored invariant feature learner that enforces semantic consistency via cross-modal adversarial alignment between image and text; and (3) a zero-watermarking head that binds binary messages in the invariant feature space without modifying image pixels. This unified formulation jointly optimizes invariance, semantic alignment, and watermark recoverability. Extensive experiments on both synthetic and real-world camera captures demonstrate that TIACam achieves state-of-the-art feature stability and watermark extraction accuracy, establishing a principled bridge between multimodal invariance learning and physically robust zero-watermarking.
Authors: Domenic Rosati, Xijie Zeng, Hong Huang, Sebastian Dionicio, Subhabrata Majumdar, Frank Rudzicz, Hassan Sajjad
Abstract: Open-weight foundation models can be fine-tuned for harmful purposes after release, yet no existing training resistance methods provide theoretical guarantees. Treating these interventions as convergence-rate control problems allows us to connect optimization speed to the spectral structure of model weights. We leverage this insight to develop a novel understanding of convergence rate control through spectral reparameterization and derive an algorithm, SpecDef, that can both provably and empirically slow first- and second-order optimization in non-adversarial settings. In adversarial settings, we establish a fundamental limit on a broad class of convergence rate control methods including our own: an attacker with sufficient knowledge can restore fast convergence at a linear increase in model size. In order to overcome this limitation, future works will need to investigate methods that are not equivalent to controlling convergence rate.
Authors: Arthur Charpentier, Agathe Fernandes Machado, Olivier C\^ot\'e, Fran\c{c}ois Hu
Abstract: Many fairness goals are defined at a population level that misaligns with siloed data collection, which remains unsharable due to privacy regulations. Horizontal federated learning (FL) enables collaborative modeling across clients with aligned features without sharing raw data. We study federated auditing of demographic parity through score distributions, measuring disparity as a Wasserstein--Frechet variance between sensitive-group score laws, and expressing the population metric in federated form that makes explicit how silo-specific selection drives local-global mismatch. For the squared Wasserstein distance, we prove an ANOVA-style decomposition that separates (i) selection-induced mixture effects from (ii) cross-silo heterogeneity, yielding tight bounds linking local and global metrics. We then propose a one-shot, communication-efficient protocol in which each silo shares only group counts and a quantile summary of its local score distributions, enabling the server to estimate global disparity and its decomposition, with $O(1/k)$ discretization bias ($k$ quantiles) and finite-sample guarantees. Experiments on synthetic data and COMPAS show that a few dozen quantiles suffice to recover global disparity and diagnose its sources.
Authors: Mohammad Asim, Christopher Wewer, Jan Eric Lenssen
Abstract: We present SceneTok, a novel tokenizer for encoding view sets of scenes into a compressed and diffusable set of unstructured tokens. Existing approaches for 3D scene representation and generation commonly use 3D data structures or view-aligned fields. In contrast, we introduce the first method that encodes scene information into a small set of permutation-invariant tokens that is disentangled from the spatial grid. The scene tokens are predicted by a multi-view tokenizer given many context views and rendered into novel views by employing a light-weight rectified flow decoder. We show that the compression is 1-3 orders of magnitude stronger than for other representations while still reaching state-of-the-art reconstruction quality. Further, our representation can be rendered from novel trajectories, including ones deviating from the input trajectory, and we show that the decoder gracefully handles uncertainty. Finally, the highly-compressed set of unstructured latent scene tokens enables simple and efficient scene generation in 5 seconds, achieving a much better quality-speed trade-off than previous paradigms.
Authors: Wenxi Geng, Dingyuan Liu, Liya Li, Yiqing Wang
Abstract: Post-hoc explainability is central to credit risk model governance, yet widely used tools such as coefficient-based attributions and SHapley Additive exPlanations (SHAP) often produce numerical outputs that are difficult to communicate to non-technical stakeholders. This paper investigates whether large language models (LLMs) can serve as post-hoc explainability tools for credit risk predictions through in-context learning, focusing on two roles: translators and autonomous explainers. Using a personal lending dataset from LendingClub, we evaluate three commercial LLMs, including GPT-4-turbo, Claude Sonnet 4, and Gemini-2.0-Flash. Results provide strong evidence for the translator role. In contrast, autonomous explanations show low alignment with model-based attributions. Few-shot prompting improves feature overlap for logistic regression but does not consistently benefit XGBoost, suggesting that LLMs have limited capacity to recover non-linear, interaction-driven reasoning from prompt cues alone. Our findings position LLMs as effective narrative interfaces grounded in auditable model attributions, rather than as substitutes for post-hoc explainers in credit risk model governance. Practitioners should leverage LLMs to bridge the communication gap between complex model outputs and regulatory or business stakeholders, while preserving the rigor and traceability required by credit risk governance frameworks.
Authors: Kwanghee Choi, Eunjung Yeo, Cheol Jun Cho, David Harwath, David R. Mortensen
Abstract: Self-supervised speech models (S3Ms) are known to encode rich phonetic information, yet how this information is structured remains underexplored. We conduct a comprehensive study across 96 languages to analyze the underlying structure of S3M representations, with particular attention to phonological vectors. We first show that there exist linear directions within the model's representation space that correspond to phonological features. We further demonstrate that the scale of these phonological vectors correlate to the degree of acoustic realization of their corresponding phonological features in a continuous manner. For example, the difference between [d] and [t] yields a voicing vector: adding this vector to [p] produces [b], while scaling it results in a continuum of voicing. Together, these findings indicate that S3Ms encode speech using phonologically interpretable and compositional vectors, demonstrating phonological vector arithmetic. All code and interactive demos are available at https://github.com/juice500ml/phonetic-arithmetic .
Authors: Mohammadreza Ghaffarzadeh-Esfahani, Yousof Gheisari
Abstract: Adeno-associated viruses (AAVs) are promising vectors for gene therapy, but their native serotypes face limitations in tissue tropism, immune evasion, and production efficiency. Engineering capsids to overcome these hurdles is challenging due to the vast sequence space and the difficulty of simultaneously optimizing multiple functional properties. The complexity also adds when it comes to the kidney, which presents unique anatomical barriers and cellular targets that require precise and efficient vector engineering. Here, we present AAVGen, a generative artificial intelligence framework for de novo design of AAV capsids with enhanced multi-trait profiles. AAVGen integrates a protein language model (PLM) with supervised fine-tuning (SFT) and a reinforcement learning technique termed Group Sequence Policy Optimization (GSPO). The model is guided by a composite reward signal derived from three ESM-2-based regression predictors, each trained to predict a key property: production fitness, kidney tropism, and thermostability. Our results demonstrate that AAVGen produces a diverse library of novel VP1 protein sequences. In silico validations revealed that the majority of the generated variants have superior performance across all three employed indices, indicating successful multi-objective optimization. Furthermore, structural analysis via AlphaFold3 confirms that the generated sequences preserve the canonical capsid folding despite sequence diversification. AAVGen establishes a foundation for data-driven viral vector engineering, accelerating the development of next-generation AAV vectors with tailored functional characteristics.
Authors: Brecht Verbeken, Brando Vagenende, Marie-Anne Guerry, Andres Algaba, Vincent Ginis
Abstract: Large Language Models (LLMs) are increasingly used as scientific copilots, but evidence on their role in research-level mathematics remains limited, especially for workflows accessible to individual researchers. We present early evidence for vibe-proving with a consumer subscription LLM through an auditable case study that resolves Conjecture 20 of Ran and Teng (2024) on the exact nonreal spectral region of a 4-cycle row-stochastic nonnegative matrix family. We analyze seven shareable ChatGPT-5.2 (Thinking) threads and four versioned proof drafts, documenting an iterative pipeline of generate, referee, and repair. The model is most useful for high-level proof search, while human experts remain essential for correctness-critical closure. The final theorem provides necessary and sufficient region conditions and explicit boundary attainment constructions. Beyond the mathematical result, we contribute a process-level characterization of where LLM assistance materially helps and where verification bottlenecks persist, with implications for evaluation of AI-assisted research workflows and for designing human-in-the-loop theorem proving systems.
Authors: Abhinaba Basu
Abstract: Personal AI agents incur substantial cost via repeated LLM calls. We show existing caching methods fail: GPTCache achieves 37.9% accuracy on real benchmarks; APC achieves 0-12%. The root cause is optimizing for the wrong property -- cache effectiveness requires key consistency and precision, not classification accuracy. We observe cache-key evaluation reduces to clustering evaluation and apply V-measure decomposition to separate these on n=8,682 points across MASSIVE, BANKING77, CLINC150, and NyayaBench v2, our new 8,514-entry multilingual agentic dataset (528 intents, 20 W5H2 classes, 63 languages). We introduce W5H2, a structured intent decomposition framework. Using SetFit with 8 examples per class, W5H2 achieves 91.1%+/-1.7% on MASSIVE in ~2ms -- vs 37.9% for GPTCache and 68.8% for a 20B-parameter LLM at 3,447ms. On NyayaBench v2 (20 classes), SetFit achieves 55.3%, with cross-lingual transfer across 30 languages. Our five-tier cascade handles 85% of interactions locally, projecting 97.5% cost reduction. We provide risk-controlled selective prediction guarantees via RCPS with nine bound families.
Authors: Danil Akhtiamov, Reza Ghane, Babak Hassibi
Abstract: We investigate Stochastic Mirror Descent (SMD) with matrix parameters and vector-valued predictions, a framework relevant to multi-class classification and matrix completion problems. Focusing on the overparameterized regime, where the total number of parameters exceeds the number of training samples, we prove that SMD with matrix mirror functions $\psi(\cdot)$ converges exponentially to a global interpolator. Furthermore, we generalize classical implicit bias results of vector SMD by demonstrating that the matrix SMD algorithm converges to the unique solution minimizing the Bregman divergence induced by $\psi(\cdot)$ from initialization subject to interpolating the data. These findings reveal how matrix mirror maps dictate inductive bias in high-dimensional, multi-output problems.
Authors: Emma Willis, Tarek Elghareb, Paul F. R. Wilson, Minh Nguyen Nhat To, Mohammad Mahdi Abootorabi, Amoon Jamzad, Brian Wodlinger, Parvin Mousavi, Purang Abolmaesumi
Abstract: Purpose: Non-invasive grading of prostate cancer (PCa) from micro-ultrasound (micro-US) could expedite triage and guide biopsies toward the most aggressive regions, yet current models struggle to infer tissue micro-structure at coarse imaging resolutions. Methods: We introduce an unpaired histopathology knowledge-distillation strategy that trains a micro-US encoder to emulate the embedding distribution of a pretrained histopathology foundation model, conditioned on International Society of Urological Pathology (ISUP) grades. Training requires no patient-level pairing or image registration, and histopathology inputs are not used at inference. Results: Compared to the current state of the art, our approach increases sensitivity to clinically significant PCa (csPCa) at 60% specificity by 3.5% and improves overall sensitivity at 60% specificity by 1.2%. Conclusion: By enabling earlier and more dependable cancer risk stratification solely from imaging, our method advances clinical feasibility. Source code will be publicly released upon publication.
Authors: Wilson Y. Lee
Abstract: Why do language agents fail on tasks they are capable of solving? We argue that many such failures are reliability failures caused by stochastic drift from a task's latent solution structure, not capability failures. Every well-defined tool-use task imposes a canonical solution path (i.e., a convergent set of tool invocations shared across successful runs) and agent success depends critically on whether a trajectory stays within this path's operating envelope. We establish this causally using a natural experiment that holds model capability and task difficulty fixed by construction. We analyze trajectories from the Toolathlon benchmark: 22 frontier models each attempt 108 real-world tool-use tasks across 3 independent runs, yielding 515 model$\times$task units where the same model succeeds on some runs and fails on others due to LLM sampling stochasticity alone. Within these units, successful runs adhere significantly more closely to the canonical solution path than failed runs ($+$0.060 Jaccard, $p<0.0001$, $n=488$ units, 95% CI [+0.043, +0.077]). This result survives six robustness checks including cross-model-family leave-one-out validation. Critically, the causal mechanism is gradual and self-reinforcing: the adherence gap is statistically indistinguishable from zero through the first 50% of the trajectory, ruling out early-branching selection bias, and each off-canonical tool call raises the probability that the next call is also off-canonical by 22.7 percentage points ($\hat{\beta}=+0.227$, $p<0.0001$), more than doubling the baseline rate. These findings imply that agent reliability cannot be improved by capability scaling alone, but offer a highly actionable intervention: a simple monitor that restarts the bottom tercile of runs based on mid-trajectory canonical adherence lifts success rates by $+$8.8 percentage points among intervened runs.
Authors: Heman Shakeri
Abstract: This paper offers a phenomenological reading of contemporary machine learning through Heideggerian concepts, aimed at enriching practitioners' reflexive understanding of their own practice. We argue that this philosophical lens reveals three insights invisible to purely technical analysis. First, the algorithmic Entwurf (projection) is distinctive in being automated, opaque, and emergent--a metaphysics that operates without explicit articulation or debate, crystallizing implicitly through gradient descent rather than theoretical argument. Second, even sophisticated technical advances remain within the regime of Gestell (Enframing), improving calculation without questioning the primacy of calculation itself. Third, AI's lack of existential structure, specifically the absence of Care (Sorge), is genuinely explanatory: it illuminates why AI systems have no internal resources for questioning their own optimization imperatives, and why they optimize without the anxiety (Angst) that signals, in human agents, the friction between calculative absorption and authentic existence. We conclude by exploring the pedagogical value of this perspective, arguing that data science education should cultivate not only technical competence but ontological literacy--the capacity to recognize what worldviews our tools enact and when calculation itself may be the wrong mode of engagement.
Authors: Yinhan He, Yaochen Zhu, Mingjia Shi, Wendy Zheng, Lin Su, Xiaoqing Wang, Qi Guo, Jundong Li
Abstract: Large language models increasingly rely on long chains of thought to improve accuracy, yet such gains come with substantial inference-time costs. We revisit token-efficient post-training and argue that existing sequence-level reward-shaping methods offer limited control over how reasoning effort is allocated across tokens. To bridge the gap, we propose IAPO, an information-theoretic post-training framework that assigns token-wise advantages based on each token's conditional mutual information (MI) with the final answer. This yields an explicit, principled mechanism for identifying informative reasoning steps and suppressing low-utility exploration. We provide a theoretical analysis showing that our IAPO can induce monotonic reductions in reasoning verbosity without harming correctness. Empirically, IAPO consistently improves reasoning accuracy while reducing reasoning length by up to 36%, outperforming existing token-efficient RL methods across various reasoning datasets. Extensive empirical evaluations demonstrate that information-aware advantage shaping is a powerful and general direction for token-efficient post-training. The code is available at https://github.com/YinhanHe123/IAPO.
Authors: Norrakith Srisumrith, Sunantha Sodsee
Abstract: The critical need for transparent and trustworthy machine learning in cybersecurity operations drives the development of this integrated Explainable AI (XAI) framework. Our methodology addresses three fundamental challenges in deploying AI for threat detection: handling massive datasets through Strategic Sampling Methodology that preserves class distributions while enabling efficient model development; ensuring experimental rigor via Automated Data Leakage Prevention that systematically identifies and removes contaminated features; and providing operational transparency through Integrated XAI Implementation using SHAP analysis for model-agnostic interpretability across algorithms. Applied to the CIC-IDS2017 dataset, our approach maintains detection efficacy while reducing computational overhead and delivering actionable explanations for security analysts. The framework demonstrates that explainability, computational efficiency, and experimental integrity can be simultaneously achieved, providing a robust foundation for deploying trustworthy AI systems in security operations centers where decision transparency is paramount.
Authors: Qi Sun, Can Wang, Jiaxiang Shang, Yingchun Liu, Jing Liao
Abstract: Current 3D human animation methods struggle to achieve photorealism: kinematics-based approaches lack non-rigid dynamics (e.g., clothing dynamics), while methods that leverage video diffusion priors can synthesize non-rigid motion but suffer from quality artifacts and identity loss. To overcome these limitations, we present Ani3DHuman, a framework that marries kinematics-based animation with video diffusion priors. We first introduce a layered motion representation that disentangles rigid motion from residual non-rigid motion. Rigid motion is generated by a kinematic method, which then produces a coarse rendering to guide the video diffusion model in generating video sequences that restore the residual non-rigid motion. However, this restoration task, based on diffusion sampling, is highly challenging, as the initial renderings are out-of-distribution, causing standard deterministic ODE samplers to fail. Therefore, we propose a novel self-guided stochastic sampling method, which effectively addresses the out-of-distribution problem by combining stochastic sampling (for photorealistic quality) with self-guidance (for identity fidelity). These restored videos provide high-quality supervision, enabling the optimization of the residual non-rigid motion field. Extensive experiments demonstrate that \MethodName can generate photorealistic 3D human animation, outperforming existing methods. Code is available in https://github.com/qiisun/ani3dhuman.
Authors: Zhiyuan Zhai, Xiaojun Yuan, Wei Ni, Xin Wang, Rui Zhang, Geoffrey Ye Li
Abstract: While distributed learning offers a new learning paradigm for distributed network with no central coordination, it is constrained by communication bottleneck between nodes. We develop a new event-triggered gossip framework for distributed learning to reduce inter-node communication overhead. The framework introduces an adaptive communication control mechanism that enables each node to autonomously decide in a fully decentralized fashion when to exchange model information with its neighbors based on local model deviations. We analyze the ergodic convergence of the proposed framework under noconvex objectives and interpret the convergence guarantees under different triggering conditions. Simulation results show that the proposed framework achieves substantially lower communication overhead than the state-of-the-art distributed learning methods, reducing cumulative point-to-point transmissions by \textbf{71.61\%} with only a marginal performance loss, compared with the conventional full-communication baseline.
Authors: Sijie Mai, Shiqin Han
Abstract: Modality gap significantly restricts the effectiveness of multimodal fusion. Previous methods often use techniques such as diffusion models and adversarial learning to reduce the modality gap, but they typically focus on one-to-one alignment without exposing the data points of the source modality to the global distribution information of the target modality. To this end, leveraging the characteristic of rectified flow that can map one distribution to another via a straight trajectory, we extend rectified flow for modality distribution mapping. Specifically, we leverage the `one-to-many mapping' strategy in rectified flow that allows each data point of the source modality to observe the overall target distribution. This also alleviates the issue of insufficient paired data within each sample, enabling a more robust distribution transformation. Moreover, to achieve more accurate distribution mapping and address the ambiguous flow directions in one-to-many mapping, we design `adaptive relaxed alignment', enforcing stricter alignment for modality pairs belonging to the same sample, while applying relaxed mapping for pairs not belonging to the same sample or category. Additionally, to prevent information loss during distribution mapping, we introduce `cyclic rectified flow' to ensure the transferred features can be translated back to the original features, allowing multimodal representations to learn sufficient modality-specific information. After distribution alignment, our approach achieves very competitive results on multiple tasks of multimodal affective computing even with a simple fusion method, and visualizations verify that it can effectively reduce the modality gap.
Authors: Jingyi Cui, Jacob K. Christopher, Ankita Biswas, Prasanna V. Balachandran, Ferdinando Fioretto
Abstract: Point defects affect material properties by altering electronic states and modifying local bonding environments. However, high-throughput first-principles simulations of point defects are costly due to large simulation cells and complex energy landscapes. To this end, we propose a generative framework for simulating point defects, overcoming the limits of costly first-principles simulators. By leveraging a primal-dual algorithm, we introduce a constraint-aware diffusion model which outperforms existing constrained diffusion approaches in this domain. Across six defect configuration settings for Bi2Te3, the proposed approach provides state-of-the-art performance generating physically grounded structures.
Authors: Francesca Bianco, Derek Shiller
Abstract: Prior behavioural work suggests that some LLMs alter choices when options are framed as causing pain or pleasure, and that such deviations can scale with stated intensity. To bridge behavioural evidence (what the model does) with mechanistic interpretability (what computations support it), we investigate how valence-related information is represented and where it is causally used inside a transformer. Using Gemma-2-9B-it and a minimalist decision task modelled on prior work, we (i) map representational availability with layer-wise linear probing across streams, (ii) test causal contribution with activation interventions (steering; patching/ablation), and (iii) quantify dose-response effects over an epsilon grid, reading out both the 2-3 logit margin and digit-pair-normalised choice probabilities. We find that (a) valence sign (pain vs. pleasure) is perfectly linearly separable across stream families from very early layers (L0-L1), while a lexical baseline retains substantial signal; (b) graded intensity is strongly decodable, with peaks in mid-to-late layers and especially in attention/MLP outputs, and decision alignment is highest slightly before the final token; (c) additive steering along a data-derived valence direction causally modulates the 2-3 margin at late sites, with the largest effects observed in late-layer attention outputs (attn_out L14); and (d) head-level patching/ablation suggests that these effects are distributed across multiple heads rather than concentrated in a single unit. Together, these results link behavioural sensitivity to identifiable internal representations and intervention-sensitive sites, providing concrete mechanistic targets for more stringent counterfactual tests and broader replication. This work supports a more evidence-driven (a) debate on AI sentience and welfare, and (b) governance when setting policy, auditing standards, and safety safeguards.
Authors: Lydia France, Karl Lapo, J. Nathan Kutz
Abstract: Despite significant analysis of bird flight, generative physics models for flight dynamics do not currently exist. Yet the underlying mechanisms responsible for various flight manoeuvres are important for understanding how agile flight can be accomplished. Even in a simple flight, multiple objectives are at play, complicating analysis of the overall flight mechanism. Using the data-driven method of dynamic mode decomposition (DMD) on motion capture recordings of hawks, we show that multiple behavioral states such as flapping, turning, landing, and gliding, can be modeled by simple and interpretable modal structures (i.e. the underlying wing-tail shape) which can be linearly combined to reproduce the experimental flight observations. Moreover, the DMD model can be used to extrapolate naturalistic flapping. Flight is highly individual, with differences in style across the hawks, but we find they share a common set of dynamic modes. The DMD model is a direct fit to data, unlike traditional models constructed from physics principles which can rarely be tested on real data and whose assumptions are typically invalid in real flight. The DMD approach gives a highly accurate reconstruction of the flight dynamics with only three parameters needed to characterize flapping, and a fourth to integrate turning manoeuvres. The DMD analysis further shows that the underlying mechanism of flight, much like simplest walking models, displays a parametric coupling between dominant modes suggesting efficiency for locomotion.
Authors: Joris Kirchner, Amogh Gudi, Marian Bittner, Chirag Raman
Abstract: Deep learning vision models excel with abundant supervision, but many applications face label scarcity and class imbalance. Controllable image editing can augment scarce labeled data, yet edits often introduce artifacts and entangle non-target attributes. We study this in facial expression analysis, targeting Action Unit (AU) manipulation where annotation is costly and AU co-activation drives entanglement. We present a facial manipulation method that operates in the semantic latent space of a pre-trained face generator (Diffusion Autoencoder). Using lightweight linear models, we reduce entanglement of semantic features via (i) dependency-aware conditioning that accounts for AU co-activation, and (ii) orthogonal projection that removes nuisance attribute directions (e.g., glasses), together with an expression neutralization step to enable absolute AU edit. We use these edits to balance AU occurrence by editing labeled faces and to diversify identities/demographics via controlled synthesis. Augmenting AU detector training with the generated data improves accuracy and yields more disentangled predictions with fewer co-activation shortcuts, outperforming alternative data-efficient training strategies and suggesting improvements similar to what would require substantially more labeled data in our learning-curve analysis. Compared to prior methods, our edits are stronger, produce fewer artifacts, and preserve identity better.
Authors: Aymen Khouja, Imen Jendoubi, Oumayma Mahjoub, Oussama Mahfoudhi, Claude Formanek, Siddarth Singh, Ruan De Kock
Abstract: The optimization of urban energy systems is crucial for the advancement of sustainable and resilient smart cities, which are becoming increasingly complex with multiple decision-making units. To address scalability and coordination concerns, Multi-Agent Reinforcement Learning (MARL) is a promising solution. This paper addresses the imperative need for comprehensive and reliable benchmarking of MARL algorithms on energy management tasks. CityLearn is used as a case study environment because it realistically simulates urban energy systems, incorporates multiple storage systems, and utilizes renewable energy sources. By doing so, our work sets a new standard for evaluation, conducting a comparative study across multiple key performance indicators (KPIs). This approach illuminates the key strengths and weaknesses of various algorithms, moving beyond traditional KPI averaging which often masks critical insights. Our experiments utilize widely accepted baselines such as Proximal Policy Optimization (PPO) and Soft Actor Critic (SAC), and encompass diverse training schemes including Decentralized Training with Decentralized Execution (DTDE) and Centralized Training with Decentralized Execution (CTDE) approaches and different neural network architectures. Our work also proposes novel KPIs that tackle real world implementation challenges such as individual building contribution and battery storage lifetime. Our findings show that DTDE consistently outperforms CTDE in both average and worst-case performance. Additionally, temporal dependency learning improved control on memory dependent KPIs such as ramping and battery usage, contributing to more sustainable battery operation. Results also reveal robustness to agent or resource removal, highlighting both the resilience and decentralizability of the learned policies.
Authors: Ahmed Karim, Fatima Sheaib, Zein Khamis, Maggie Chlon, Jad Awada, Leon Chlon
Abstract: Large language models can follow complex procedures yet fail at a seemingly trivial final step: reporting a value they themselves computed moments earlier. We study this phenomenon as \emph{procedural hallucination}: failure to execute a verifiable, prompt-grounded specification even when the correct value is present in context. In long-context binding tasks with a known single-token candidate set, we find that many errors are readout-stage routing failures. Specifically, failures decompose into Stage~2A (gating) errors, where the model does not enter answer mode, and Stage~2B (binding) errors, where it enters answer mode but selects the wrong candidate (often due to recency bias). In the hard regime, Stage~2B accounts for most errors across model families in our tasks (Table~1). On Stage~2B error trials, a linear probe on the final-layer residual stream recovers the correct value far above chance (e.g., 74\% vs.\ 2\% on Qwen2.5-3B; Table~2), indicating that the answer is encoded but not used. We formalize ``present but not used'' via available vs.\ used mutual information and pseudo-prior interventions, yielding output-computable diagnostics and information-budget certificates. Finally, an oracle checkpointing intervention that restates the true binding near the query can nearly eliminate Stage~2B failures at long distance (e.g., Qwen2.5-3B $0/400 \rightarrow 399/400$ at $k = 1024$; Table~8).
Authors: Dechen Zhang, Xuan Tang, Yingyu Liang, Difan Zou
Abstract: Low-precision training is critical for optimizing the trade-off between model quality and training costs, necessitating the joint allocation of model size, dataset size, and numerical precision. While empirical scaling laws suggest that quantization impacts effective model and data capacities or acts as an additive error, the theoretical mechanisms governing these effects remain largely unexplored. In this work, we initiate a theoretical study of scaling laws for low-precision training within a high-dimensional sketched linear regression framework. By analyzing multiplicative (signal-dependent) and additive (signal-independent) quantization, we identify a critical dichotomy in their scaling behaviors. Our analysis reveals that while both schemes introduce an additive error and degrade the effective data size, they exhibit distinct effects on effective model size: multiplicative quantization maintains the full-precision model size, whereas additive quantization reduces the effective model size. Numerical experiments validate our theoretical findings. By rigorously characterizing the complex interplay among model scale, dataset size, and quantization error, our work provides a principled theoretical basis for optimizing training protocols under practical hardware constraints.
Authors: Toshihide Ubukata, Zhiyao Wang, Enhong Mu, Jialong Li, Kenji Tei
Abstract: On-the-fly Directed Controller Synthesis (OTF-DCS) mitigates state-space explosion by incrementally exploring the system and relies critically on an exploration policy to guide search efficiently. Recent reinforcement learning (RL) approaches learn such policies and achieve promising zero-shot generalization from small training instances to larger unseen ones. However, a fundamental limitation is anisotropic generalization, where an RL policy exhibits strong performance only in a specific region of the domain-parameter space while remaining fragile elsewhere due to training stochasticity and trajectory-dependent bias. To address this, we propose a Soft Mixture-of-Experts framework that combines multiple RL experts via a prior-confidence gating mechanism and treats these anisotropic behaviors as complementary specializations. The evaluation on the Air Traffic benchmark shows that Soft-MoE substantially expands the solvable parameter space and improves robustness compared to any single expert.
Authors: Kani Fu, Sanduni S Disanayaka Mudiyanselage, Chunli Dai, Minhee Kim
Abstract: Modern manufacturing systems often experience multiple and unpredictable failure behaviors, yet most existing prognostic models assume a fixed, known set of failure modes with labeled historical data. This assumption limits the use of digital twins for predictive maintenance, especially in high-mix or adaptive production environments, where new failure modes may emerge, and the failure mode labels may be unavailable. To address these challenges, we propose a novel Bayesian nonparametric framework that unifies a Dirichlet process mixture module for unsupervised failure mode discovery with a neural network-based prognostic module. The key innovation lies in an iterative feedback mechanism to jointly learn two modules. These modules iteratively update one another to dynamically infer, expand, or merge failure modes as new data arrive while providing high prognostic accuracy. Experiments on both simulation and aircraft engine datasets show that the proposed approach performs competitively with or significantly better than existing approaches. It also exhibits robust online adaptation capabilities, making it well-suited for digital-twin-based system health management in complex manufacturing environments.
Authors: Kyriakos Stylianopoulos, Mario Edoardo Pandolfo, Paolo Di Lorenzo, George C. Alexandropoulos
Abstract: The upcoming sixth Generation (6G) of wireless networks envisions ultra-low latency and energy efficient Edge Inference (EI) for diverse Internet of Things (IoT) applications. However, traditional digital hardware for machine learning is power intensive, motivating the need for alternative computation paradigms. Over-The-Air (OTA) computation is regarded as an emerging transformative approach assigning the wireless channel to actively perform computational tasks. This article introduces the concept of Metasurfaces-Integrated Neural Networks (MINNs), a physical-layer-enabled deep learning framework that leverages programmable multi-layer metasurface structures and Multiple-Input Multiple-Output (MIMO) channels to realize computational layers in the wave propagation domain. The MINN system is conceptualized as three modules: Encoder, Channel (uncontrollable propagation features and metasurfaces), and Decoder. The first and last modules, realized respectively at the multi-antenna transmitter and receiver, consist of conventional digital or purposely designed analog Deep Neural Network (DNN) layers, and the metasurfaces responses of the Channel module are optimized alongside all modules as trainable weights. This architecture enables computation offloading into the end-to-end physical layer, flexibly among its constituent modules, achieving performance comparable to fully digital DNNs while significantly reducing power consumption. The training of the MINN framework, two representative variations, and performance results for indicative applications are presented, highlighting the potential of MINNs as a lightweight and sustainable solution for future EI-enabled wireless systems. The article is concluded with a list of open challenges and promising research directions.
Authors: Shirui Chen, Cole Harrison, Ying-Chun Lee, Angela Jin Yang, Zhongzheng Ren, Lillian J. Ratliff, Jiafei Duan, Dieter Fox, Ranjay Krishna
Abstract: While Vision-Language-Action (VLA) models have seen rapid progress in pretraining, their advancement in Reinforcement Learning (RL) remains hampered by low sample efficiency and sparse rewards in real-world settings. Developing generalizable process reward models is essential for providing the fine-grained feedback necessary to bridge this gap, yet existing temporal value functions often fail to generalize beyond their training domains. We introduce TOPReward, a novel, probabilistically grounded temporal value function that leverages the latent world knowledge of pretrained video Vision-Language Models (VLMs) to estimate robotic task progress. Unlike prior methods that prompt VLMs to directly output progress values, which are prone to numerical misrepresentation, TOPReward extracts task progress directly from the VLM's internal token logits. In zero-shot evaluations across 130+ distinct real-world tasks and multiple robot platforms (e.g., Franka, YAM, SO-100/101), TOPReward achieves 0.947 mean Value-Order Correlation (VOC) on Qwen3-VL, dramatically outperforming the state-of-the-art GVL baseline which achieves near-zero correlation on the same open-source model. We further demonstrate that TOPReward serves as a versatile tool for downstream applications, including success detection and reward-aligned behavior cloning.
Authors: Ashwath Radhachandran, Vedrana Ivezi\'c, Shreeram Athreya, Ronit Anilkumar, Corey W. Arnold, William Speier
Abstract: Ultrasound (US) imaging poses unique challenges for representation learning due to its inherently noisy acquisition process. The low signal-to-noise ratio and stochastic speckle patterns hinder standard self-supervised learning methods relying on a pixel-level reconstruction objective. Joint-Embedding Predictive Architectures (JEPAs) address this drawback by predicting masked latent representations rather than raw pixels. However, standard approaches depend on hyperparameter-brittle and computationally expensive online teachers updated via exponential moving average. We propose US-JEPA, a self-supervised framework that adopts the Static-teacher Asymmetric Latent Training (SALT) objective. By using a frozen, domain-specific teacher to provide stable latent targets, US-JEPA decouples student-teacher optimization and pushes the student to expand upon the semantic priors of the teacher. In addition, we provide the first rigorous comparison of all publicly available state-of-the-art ultrasound foundation models on UltraBench, a public dataset benchmark spanning multiple organs and pathological conditions. Under linear probing for diverse classification tasks, US-JEPA achieves performance competitive with or superior to domain-specific and universal vision foundation model baselines. Our results demonstrate that masked latent prediction provides a stable and efficient path toward robust ultrasound representations.
Authors: Keonvin Park
Abstract: Accurate quantification of the relationship between forest loss and associated carbon emissions is critical for both environmental monitoring and policy evaluation. Although many studies have documented spatial patterns of forest degradation, there is limited understanding of the dynamic elasticity linking tree cover loss to carbon emissions at subnational scales. In this paper, we construct a comprehensive panel dataset of annual forest loss and carbon emission estimates for U.S. subnational administrative units from 2001 to 2023, based on the Hansen Global Forest Change dataset. We apply fixed effects and dynamic panel regression techniques to isolate within-region variation and account for temporal persistence in emissions. Our results show that forest loss has a significant positive short-run elasticity with carbon emissions, and that emissions exhibit strong persistence over time. Importantly, the estimated long-run elasticity, accounting for autoregressive dynamics, is substantially larger than the short-run effect, indicating cumulative impacts of repeated forest loss events. These findings highlight the importance of modeling temporal dynamics when assessing environmental responses to land cover change. The dynamic elasticity framework proposed here offers a robust and interpretable tool for analyzing environmental change processes, and can inform both regional monitoring systems and carbon accounting frameworks.
Authors: Anna Volodkevich, Dmitry Anikin, Danil Gusak, Anton Klenitskiy, Evgeny Frolov, Alexey Vasilev
Abstract: Offline evaluation of recommender systems is often affected by hidden, under-documented choices in data preparation. Seemingly minor decisions in filtering, handling repeats, cold-start treatment, and splitting strategy design can substantially reorder model rankings and undermine reproducibility and cross-paper comparability. In this paper, we introduce SplitLight, an open-source exploratory toolkit that enables researchers and practitioners designing preprocessing and splitting pipelines or reviewing external artifacts to make these decisions measurable, comparable, and reportable. Given an interaction log and derived split subsets, SplitLight analyzes core and temporal dataset statistics, characterizes repeat consumption patterns and timestamp anomalies, and diagnoses split validity, including temporal leakage, cold-user/item exposure, and distribution shifts. SplitLight further allows side-by-side comparison of alternative splitting strategies through comprehensive aggregated summaries and interactive visualizations. Delivered as both a Python toolkit and an interactive no-code interface, SplitLight produces audit summaries that justify evaluation protocols and support transparent, reliable, and comparable experimentation in recommender systems research and industry.
Authors: Nilay Yilmaz, Maitreya Patel, Naga Sai Abhiram Kusumba, Yixuan He, Yezhou Yang
Abstract: Spatial visualization is the mental ability to imagine, transform, and manipulate the spatial characteristics of objects and actions. This intelligence is a part of human cognition where actions and perception are connected on a mental level. To explore whether state-of-the-art Vision-Language Models (VLMs) exhibit this ability, we develop MentalBlackboard, an open-ended spatial visualization benchmark for Paper Folding and Hole Punching tests within two core tasks: prediction and planning. Our prediction experiments reveal that models struggle with applying symmetrical transformations, even when they predict the sequence of unfolding steps correctly. Also, rotations introduce a significant challenge to the physical situational awareness for models. The planning task reveals limitations of models in analyzing symmetrical relationships and in implementing the multi-stage symmetry process, with Claude Opus 4.1 achieving the highest planning score at an accuracy of 10\%. The top-performing model, o3, attains a peak performance of 71.6\% on the generalization task, which does not require spatial visualization but transfers spatial data; however, it achieves only 25\% accuracy on text-based prediction tasks.
Authors: Kevin Qiu, Yu Zhang, Marek Cygan, Josie Hughes
Abstract: Calibrating a robot simulator's physics parameters (friction, damping, material stiffness) to match real hardware is often done by hand or with black-box optimizers that reduce error but cannot explain which physical discrepancies drive the error. When sensing is limited to external cameras, the problem is further compounded by perception noise and the absence of direct force or state measurements. We present Vid2Sid, a video-driven system identification pipeline that couples foundation-model perception with a VLM-in-the-loop optimizer that analyzes paired sim-real videos, diagnoses concrete mismatches, and proposes physics parameter updates with natural language rationales. We evaluate our approach on a tendon-actuated finger (rigid-body dynamics in MuJoCo) and a deformable continuum tentacle (soft-body dynamics in PyElastica). On sim2real holdout controls unseen during training, Vid2Sid achieves the best average rank across all settings, matching or exceeding black-box optimizers while uniquely providing interpretable reasoning at each iteration. Sim2sim validation confirms that Vid2Sid recovers ground-truth parameters most accurately (mean relative error under 13\% vs. 28--98\%), and ablation analysis reveals three calibration regimes. VLM-guided optimization excels when perception is clean and the simulator is expressive, while model-class limitations bound performance in more challenging settings.
Authors: Yanting Yang, Shenyuan Gao, Qingwen Bu, Li Chen, Dimitris N. Metaxas
Abstract: Solving complex, long-horizon robotic manipulation tasks requires a deep understanding of physical interactions, reasoning about their long-term consequences, and precise high-level planning. Vision-Language Models (VLMs) offer a general perceive-reason-act framework for this goal. However, previous approaches using reflective planning to guide VLMs in correcting actions encounter significant limitations. These methods rely on inefficient and often inaccurate implicit learning of state-values from noisy foresight predictions, evaluate only a single greedy future, and suffer from substantial inference latency. To address these limitations, we propose a novel test-time computation framework that decouples state evaluation from action generation. This provides a more direct and fine-grained supervisory signal for robust decision-making. Our method explicitly models the advantage of an action plan, quantified by its reduction in distance to the goal, and uses a scalable critic to estimate. To address the stochastic nature of single-trajectory evaluation, we employ beam search to explore multiple future paths and aggregate them during decoding to model their expected long-term returns, leading to more robust action generation. Additionally, we introduce a lightweight, confidence-based trigger that allows for early exit when direct predictions are reliable, invoking reflection only when necessary. Extensive experiments on diverse, unseen multi-stage robotic manipulation tasks demonstrate a 24.6% improvement in success rate over state-of-the-art baselines, while significantly reducing inference time by 56.5%.
Authors: Ziang Chen, Liqiang Huang, Mengxuan Yang, Shengxuan Zhou
Abstract: We establish a regularity theorem for second-order elliptic PDEs on $\mathbb{R}^{d}$ in spectral Barron spaces. Under mild ellipticity and smallness assumptions, the solution gains two additional orders of Barron regularity. As a corollary, we identify a class of PDEs whose solutions can be approximated by two-layer neural networks with cosine activation functions, where the width of the neural network is independent of the spatial dimension.
Authors: Minxue Tang, Yangyang Yu, Aolin Ding, Maziyar Baran Pouyan, Taha Belkhouja Yujia Bao
Abstract: Recognizing implicit visual and textual patterns is essential in many real-world applications of modern AI. However, tackling long-tail pattern recognition tasks remains challenging for current pre-trained foundation models such as LLMs and VLMs. While finetuning pre-trained models can improve accuracy in recognizing implicit patterns, it is usually infeasible due to a lack of training data and high computational overhead. In this paper, we propose ADAMAB, an efficient embedding calibration framework for few-shot pattern recognition. To maximally reduce the computational costs, ADAMAB trains embedder-agnostic light-weight calibrators on top of fixed embedding models without accessing their parameters. To mitigate the need for large-scale training data, we introduce an adaptive data augmentation strategy based on the Multi-Armed Bandit (MAB) mechanism. With a modified upper confidence bound algorithm, ADAMAB diminishes the gradient shifting and offers theoretically guaranteed convergence in few-shot training. Our multi-modal experiments justify the superior performance of ADAMAB, with up to 40% accuracy improvement when training with less than 5 initial data samples of each class.
Authors: Duy Anh Ta, Farnaz Farid, Farhad Ahamed, Ala Al-Areqi, Robert Beutel, Tamara Watson, Alana Maurushat
Abstract: Modern organizations increasingly face cybersecurity incidents driven by human behaviour rather than technical failures. To address this, we propose a conceptual security framework that integrates a hybrid Convolutional Neural Network-Long Short-Term Memory (CNN-LSTM) model to analyze biometric and environmental data for context-aware security decisions. The CNN extracts spatial patterns from sensor data, while the LSTM captures temporal dynamics associated with human error susceptibility. The model achieves 84% accuracy, demonstrating its ability to reliably detect conditions that lead to elevated human-centred cyber risk. By enabling continuous monitoring and adaptive safeguards, the framework supports proactive interventions that reduce the likelihood of human-driven cyber incidents
Authors: Ilyes Batatia, William J. Baldwin, Domantas Kuryla, Joseph Hart, Elliott Kasoar, Alin M. Elena, Harry Moore, Miko{\l}aj J. Gawkowski, Benjamin X. Shi, Venkat Kapil, Panagiotis Kourtis, Ioan-Bogdan Magd\u{a}u, G\'abor Cs\'anyi
Abstract: Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range electrostatic effects. We present a new electrostatic foundation model for molecular chemistry that extends the MACE architecture with explicit treatment of long-range interactions and electrostatic induction. Our approach combines local many-body geometric features with a non-self-consistent field formalism that updates learnable charge and spin densities through polarisable iterations to model induction, followed by global charge equilibration via learnable Fukui functions to control total charge and total spin. This design enables an accurate and physical description of systems with varying charge and spin states while maintaining computational efficiency. Trained on the OMol25 dataset of 100 million hybrid DFT calculations, our models achieve chemical accuracy across diverse benchmarks, with accuracy competitive with hybrid DFT on thermochemistry, reaction barriers, conformational energies, and transition metal complexes. Notably, we demonstrate that the inclusion of long-range electrostatics leads to a large improvement in the description of non-covalent interactions and supramolecular complexes over non-electrostatic models, including sub-kcal/mol prediction of molecular crystal formation energy in the X23-DMC dataset and a fourfold improvement over short-ranged models on protein-ligand interactions. The model's ability to handle variable charge and spin states, respond to external fields, provide interpretable spin-resolved charge densities, and maintain accuracy from small molecules to protein-ligand complexes positions it as a versatile tool for computational molecular chemistry and drug discovery.
Authors: Mohammad Beigi, Ming Jin, Junshan Zhang, Jiaxin Zhang, Qifan Wang, Lifu Huang
Abstract: Reinforcement Learning from Human Feedback (RLHF) enables powerful LLM alignment but can introduce reward hacking - models exploit spurious correlations in proxy rewards without genuine alignment. Compounding this, the objectives internalized during RLHF remain opaque, making hacking behaviors difficult to detect or correct. We introduce IR3 (Interpretable Reward Reconstruction and Rectification), a framework that reverse-engineers, interprets, and surgically repairs the implicit objectives driving RLHF-tuned models. We propose Contrastive Inverse Reinforcement Learning (C-IRL), which reconstructs the implicit reward function by contrasting paired responses from post-alignment and baseline policies to explain behavioral shifts during RLHF. We then decompose the reconstructed reward via sparse autoencoders into interpretable features, enabling identification of hacking signatures through contribution analysis. Finally, we propose mitigation strategies - clean reward optimization, adversarial shaping, constrained optimization, and feature-guided distillation - that target problematic features while preserving beneficial alignment. Experiments across multiple reward model configurations show that IR3 achieves 0.89 correlation with ground-truth rewards, identifies hacking features with over 90% precision, and significantly reduces hacking behaviors while maintaining capabilities within 3% of the original model.
Authors: Ruicheng Ao, David Simchi-Levi, Xinshang Wang
Abstract: Problem Definition. Supply chain optimization models frequently become infeasible because of modeling errors. Diagnosis and repair require scarce OR expertise: analysts must interpret solver diagnostics, trace root causes across echelons, and fix formulations without sacrificing operational soundness. Whether AI agents can perform this task remains untested. Methodology/Results. OptiRepair splits this task into a domain-agnostic feasibility phase (iterative IIS-guided repair of any LP) and a domain-specific validation phase (five rationality checks grounded in inventory theory). We test 22 API models from 7 families on 976 multi-echelon supply chain problems and train two 8B-parameter models using self-taught reasoning with solver-verified rewards. The trained models reach 81.7% Rational Recovery Rate (RRR) -- the fraction of problems resolved to both feasibility and operational rationality -- versus 42.2% for the best API model and 21.3% on average. The gap concentrates in Phase 1 repair: API models average 27.6% recovery rate versus 97.2% for trained models. Managerial Implications. Two gaps separate current AI from reliable model repair: solver interaction (API models restore only 27.6% of infeasible formulations) and operational rationale (roughly one in four feasible repairs violate supply chain theory). Each requires a different intervention: solver interaction responds to targeted training; operational rationale requires explicit specification as solver-verifiable checks. For organizations adopting AI in operational planning, formalizing what "rational" means in their context is the higher-return investment.
Authors: Zelin Zhao, Petr Molodyk, Haotian Xue, Yongxin Chen
Abstract: In this paper, we present Laplacian multiscale flow matching (LapFlow), a novel framework that enhances flow matching by leveraging multi-scale representations for image generative modeling. Our approach decomposes images into Laplacian pyramid residuals and processes different scales in parallel through a mixture-of-transformers (MoT) architecture with causal attention mechanisms. Unlike previous cascaded approaches that require explicit renoising between scales, our model generates multi-scale representations in parallel, eliminating the need for bridging processes. The proposed multi-scale architecture not only improves generation quality but also accelerates the sampling process and promotes scaling flow matching methods. Through extensive experimentation on CelebA-HQ and ImageNet, we demonstrate that our method achieves superior sample quality with fewer GFLOPs and faster inference compared to single-scale and multi-scale flow matching baselines. The proposed model scales effectively to high-resolution generation (up to 1024$\times$1024) while maintaining lower computational overhead.
Authors: Pao-Hsiung Chiu, Jian Cheng Wong, Chin Chun Ooi, Chang Wei, Yuchen Fan, Yew-Soon Ong
Abstract: Physics-informed neural networks (PINNs) have emerged as a promising mesh-free paradigm for solving partial differential equations, yet adoption in science and engineering is limited by slow training and modest accuracy relative to modern numerical solvers. We introduce the Sequential Correction Algorithm for Learning Efficient PINN (Scale-PINN), a learning strategy that bridges modern physics-informed learning with numerical algorithms. Scale-PINN incorporates the iterative residual-correction principle, a cornerstone of numerical solvers, directly into the loss formulation, marking a paradigm shift in how PINN losses can be conceived and constructed. This integration enables Scale-PINN to achieve unprecedented convergence speed across PDE problems from different physics domain, including reducing training time on a challenging fluid-dynamics problem for state-of-the-art PINN from hours to sub-2 minutes while maintaining superior accuracy, and enabling application to representative problems in aerodynamics and urban science. By uniting the rigor of numerical methods with the flexibility of deep learning, Scale-PINN marks a significant leap toward the practical adoption of PINNs in science and engineering through scalable, physics-informed learning. Codes are available at https://github.com/chiuph/SCALE-PINN.
Authors: Lalitha Pranathi Pulavarthy, Raajitha Muthyala, Aravind V Kuruvikkattil, Zhenan Yin, Rashmita Kudamala, Saptarshi Purkayastha
Abstract: Agentic AI systems are increasingly capable of autonomous data science workflows, yet clinical prediction tasks demand domain expertise that purely automated approaches struggle to provide. We investigate how human guidance of agentic AI can improve multimodal clinical prediction, presenting our approach to all three AgentDS Healthcare benchmark challenges: 30-day hospital readmission prediction (Macro-F1 = 0.8986), emergency department cost forecasting (MAE = $465.13), and discharge readiness assessment (Macro-F1 = 0.7939). Across these tasks, human analysts directed the agentic workflow at key decision points, multimodal feature engineering from clinical notes, scanned PDF billing receipts, and time-series vital signs; task-appropriate model selection; and clinically informed validation strategies. Our approach ranked 5th overall in the healthcare domain, with a 3rd-place finish on the discharge readiness task. Ablation studies reveal that human-guided decisions compounded to a cumulative gain of +0.065 F1 over automated baselines, with multimodal feature extraction contributing the largest single improvement (+0.041 F1). We distill three generalizable lessons: (1) domain-informed feature engineering at each pipeline stage yields compounding gains that outperform extensive automated search; (2) multimodal data integration requires task-specific human judgment that no single extraction strategy generalizes across clinical text, PDFs, and time-series; and (3) deliberate ensemble diversity with clinically motivated model configurations outperforms random hyperparameter search. These findings offer practical guidance for teams deploying agentic AI in healthcare settings where interpretability, reproducibility, and clinical validity are essential.
Authors: Byunggwan Son, Jeimin Jeon, Jeongwoo Choi, Bumsub Ham
Abstract: Feature caching approaches accelerate diffusion transformers (DiTs) by storing the output features of computationally expensive modules at certain timesteps, and exploiting them for subsequent steps to reduce redundant computations. Recent forecasting-based caching approaches employ temporal extrapolation techniques to approximate the output features with cached ones. Although effective, relying exclusively on temporal extrapolation still suffers from significant prediction errors, leading to performance degradation. Through a detailed analysis, we find that 1) these errors stem from the irregular magnitude of changes in the output features, and 2) an input feature of a module is strongly correlated with the corresponding output. Based on this, we propose relational feature caching (RFC), a novel framework that leverages the input-output relationship to enhance the accuracy of the feature prediction. Specifically, we introduce relational feature estimation (RFE) to estimate the magnitude of changes in the output features from the inputs, enabling more accurate feature predictions. We also present relational cache scheduling (RCS), which estimates the prediction errors using the input features and performs full computations only when the errors are expected to be substantial. Extensive experiments across various DiT models demonstrate that RFC consistently outperforms prior approaches significantly. Project page is available at https://cvlab.yonsei.ac.kr/projects/RFC
Authors: Arindam Khaled
Abstract: Large Language Models (LLMs) face a persistent trade-off between inference cost and reasoning capability. While "Oracle" models (e.g., Llama-3-70B) achieve state-of-the-art accuracy, they are prohibitively expensive for high-volume deployment. Smaller models (e.g., 8B parameters) are cost-effective but struggle with complex tasks. In this work, we propose "Pyramid MoA", a hierarchical Mixture-of-Agents architecture that uses a lightweight Router to dynamically escalate queries only when necessary. By leveraging semantic agreement and confidence calibration among an ensemble of small models, our Router identifies "hard" problems with high precision. On the GSM8K benchmark, our system achieves 93.0% accuracy, effectively matching the Oracle baseline (98.0%) while reducing compute costs by 61%. We demonstrate that the system introduces negligible latency overhead (+0.82s) and allows for a tunable trade-off between performance and budget.
Authors: Yirou Ge, Yixi Li, Alec Chiu, Shivani Shekhar, Zijie Pan, Avinash Thangali, Yun-Shiuan Chuang, Chaitanya Kulkarni, Uma Kona, Linsey Pang, Prakhar Mehrotra
Abstract: Large language models (LLMs) are increasingly being deployed in cost and latency-sensitive settings. While chain-of-thought improves reasoning, it can waste tokens on simple requests. We study selective thinking for tool-using LLMs and introduce Adaptive Rejection Sampling (Ada-RS), an algorithm-agnostic sample filtering framework for learning selective and efficient reasoning. For each given context, Ada-RS scores multiple sampled completions with an adaptive length-penalized reward then applies stochastic rejection sampling to retain only high-reward candidates (or preference pairs) for downstream optimization. We demonstrate how Ada-RS plugs into both preference pair (e.g. DPO) or grouped policy optimization strategies (e.g. DAPO). Using Qwen3-8B with LoRA on a synthetic tool call-oriented e-commerce benchmark, Ada-RS improves the accuracy-efficiency frontier over standard algorithms by reducing average output tokens by up to 80% and reducing thinking rate by up to 95% while maintaining or improving tool call accuracy. These results highlight that training-signal selection is a powerful lever for efficient reasoning in latency-sensitive deployments.
Authors: Arundhati Banerjee, Jeff Schneider
Abstract: Active search for recovering objects of interest through online, adaptive decision making with autonomous agents requires trading off exploration of unknown environments with exploitation of prior observations in the search space. Prior work has proposed information gain and Thompson sampling based myopic, greedy approaches for agents to actively decide query or search locations when the number of targets is unknown. Decision making algorithms in such partially observable environments have also shown that agents capable of lookahead over a finite horizon outperform myopic policies for active search. Unfortunately, lookahead algorithms typically rely on building a computationally expensive search tree that is simulated and updated based on the agent's observations and a model of the environment dynamics. Instead, in this work, we leverage the sequence modeling abilities of diffusion models to sample lookahead action sequences that balance the exploration-exploitation trade-off for active search without building an exhaustive search tree. We identify the optimism bias in prior diffusion based reinforcement learning approaches when applied to the active search setting and propose mitigating solutions for efficient cost-aware decision making with both single and multi-agent teams. Our proposed algorithm outperforms standard baselines in offline reinforcement learning in terms of full recovery rate and is computationally more efficient than tree search in cost-aware active decision making.
Authors: Xingyu Shen, Tommy Duong, Xiaodong An, Zengqi Zhao, Zebang Hu, Haoyu Hu, Ziyou Wang, Finn Guo, Simiao Ren
Abstract: Age estimation systems are increasingly deployed as gatekeepers for age-restricted online content, yet their robustness to cosmetic modifications has not been systematically evaluated. We investigate whether simple, household-accessible cosmetic changes, including beards, grey hair, makeup, and simulated wrinkles, can cause AI age estimators to classify minors as adults. To study this threat at scale without ethical concerns, we simulate these physical attacks on 329 facial images of individuals aged 10 to 21 using a VLM image editor (Gemini 2.5 Flash Image). We then evaluate eight models from our prior benchmark: five specialized architectures (MiVOLO, Custom-Best, Herosan, MiViaLab, DEX) and three vision-language models (Gemini 3 Flash, Gemini 2.5 Flash, GPT-5-Nano). We introduce the Attack Conversion Rate (ACR), defined as the fraction of images predicted as minor at baseline that flip to adult after attack, a population-agnostic metric that does not depend on the ratio of minors to adults in the test set. Our results reveal that a synthetic beard alone achieves 28 to 69 percent ACR across all eight models; combining all four attacks shifts predicted age by +7.7 years on average across all 329 subjects and reaches up to 83 percent ACR; and vision-language models exhibit lower ACR (59 to 71 percent) than specialized models (63 to 83 percent) under the full attack, although the ACR ranges overlap and the difference is not statistically tested. These findings highlight a critical vulnerability in deployed age-verification pipelines and call for adversarial robustness evaluation as a mandatory criterion for model selection.
Authors: Jeffrey Li, Josh Gardner, Doug Kang, Fangping Shi, Karanjeet Singh, Chun-Liang Li, Herumb Shandilya, David Hall, Oncel Tuzel, Percy Liang, Ludwig Schmidt, Hadi Pour Ansari, Fartash Faghri
Abstract: One of the first pre-processing steps for constructing web-scale LLM pretraining datasets involves extracting text from HTML. Despite the immense diversity of web content, existing open-source datasets predominantly apply a single fixed extractor to all webpages. In this work, we investigate whether this practice leads to suboptimal coverage and utilization of Internet data. We first show that while different extractors may lead to similar model performance on standard language understanding tasks, the pages surviving a fixed filtering pipeline can differ substantially. This suggests a simple intervention: by taking a Union over different extractors, we can increase the token yield of DCLM-Baseline by up to 71% while maintaining benchmark performance. We further show that for structured content such as tables and code blocks, extractor choice can significantly impact downstream task performance, with differences of up to 10 percentage points (p.p.) on WikiTQ and 3 p.p. on HumanEval.
Authors: Weichi Yao, Bianca Dumitrascu, Bryan R. Goldsmith, Yixin Wang
Abstract: Active data acquisition is central to many learning and optimization tasks in deep neural networks, yet remains challenging because most approaches rely on predictive uncertainty estimates that are difficult to obtain reliably. To this end, we propose Goal-Oriented Influence- Maximizing Data Acquisition (GOIMDA), an active acquisition algorithm that avoids explicit posterior inference while remaining uncertainty-aware through inverse curvature. GOIMDA selects inputs by maximizing their expected influence on a user-specified goal functional, such as test loss, predictive entropy, or the value of an optimizer-recommended design. Leveraging first-order influence functions, we derive a tractable acquisition rule that combines the goal gradient, training-loss curvature, and candidate sensitivity to model parameters. We show theoretically that, for generalized linear models, GOIMDA approximates predictive-entropy minimization up to a correction term accounting for goal alignment and prediction bias, thereby, yielding uncertainty-aware behavior without maintaining a Bayesian posterior. Empirically, across learning tasks (including image and text classification) and optimization tasks (including noisy global optimization benchmarks and neural-network hyperparameter tuning), GOIMDA consistently reaches target performance with substantially fewer labeled samples or function evaluations than uncertainty-based active learning and Gaussian-process Bayesian optimization baselines.
Authors: Xinyu Tian, Xiaotong Shen
Abstract: High-dimensional generative modeling is fundamentally a manifold-learning problem: real data concentrate near a low-dimensional structure embedded in the ambient space. Effective generators must therefore balance support fidelity -- placing probability mass near the data manifold -- with sampling efficiency. Diffusion models often capture near-manifold structure but require many iterative denoising steps and can leak off-support; normalizing flows sample in one pass but are limited by invertibility and dimension preservation. We propose MAGT (Manifold-Aligned Generative Transport), a flow-like generator that learns a one-shot, manifold-aligned transport from a low-dimensional base distribution to the data space. Training is performed at a fixed Gaussian smoothing level, where the score is well-defined and numerically stable. We approximate this fixed-level score using a finite set of latent anchor points with self-normalized importance sampling, yielding a tractable objective. MAGT samples in a single forward pass, concentrates probability near the learned support, and induces an intrinsic density with respect to the manifold volume measure, enabling principled likelihood evaluation for generated samples. We establish finite-sample Wasserstein bounds linking smoothing level and score-approximation accuracy to generative fidelity, and empirically improve fidelity and manifold concentration across synthetic and benchmark datasets while sampling substantially faster than diffusion models.
Authors: Chih-Hong Cheng, Brian Hsuan-Cheng Liao, Adam Molin, Hasan Esen
Abstract: The adoption of large language models in safety-critical system engineering is constrained by trustworthiness, traceability, and alignment with established verification practices. We propose workflow-level design principles for trustworthy GenAI integration and demonstrate them in an end-to-end automotive pipeline, from requirement delta identification to SysML v2 architecture update and re-testing. First, we show that monolithic ("big-bang") prompting misses critical changes in large specifications, while section-wise decomposition with diversity sampling and lightweight NLP sanity checks improves completeness and correctness. Then, we propagate requirement deltas into SysML v2 models and validate updates via compilation and static analysis. Additionally, we ensure traceable regression testing by generating test cases through explicit mappings from specification variables to architectural ports and states, providing practical safeguards for GenAI used in safety-critical automotive engineering.
Authors: Lennart R\"ostel, Berthold B\"auml
Abstract: Learning-based methods commonly treat state estimation in robotics as a sequence modeling problem. While this paradigm can be effective at maximizing end-to-end performance, models are often difficult to interpret and expensive to train, since training requires unrolling sequences of predictions in time. As an alternative to end-to-end trained state estimation, we propose a novel particle filtering algorithm in which models are trained from individual state transitions, fully exploiting the Markov property in robotic systems. In this framework, measurement models are learned implicitly by minimizing a denoising score matching objective. At inference, the learned denoiser is used alongside a (learned) dynamics model to approximately solve the Bayesian filtering equation at each time step, effectively guiding predicted states toward the data manifold informed by measurements. We evaluate the proposed method on challenging robotic state estimation tasks in simulation, demonstrating competitive performance compared to tuned end-to-end trained baselines. Importantly, our method offers the desirable composability of classical filtering algorithms, allowing prior information and external sensor models to be incorporated without retraining.
Authors: He Zhu, Ren Togo, Takahiro Ogawa, Kenji Hirata, Minghui Tang, Takaaki Yoshimura, Hiroyuki Sugimori, Noriko Nishioka, Yukie Shimizu, Kohsuke Kudo, Miki Haseyama
Abstract: Longitudinal medical report generation is clinically important yet remains challenging due to strict privacy constraints and the evolving nature of disease progression. Although federated learning (FL) enables collaborative training without data sharing, existing FL methods largely overlook longitudinal dynamics by assuming stationary client distributions, making them unable to model temporal shifts across visits or patient-specific heterogeneity-ultimately leading to unstable optimization and suboptimal report generation. We introduce Federated Temporal Adaptation (FTA), a federated setting that explicitly accounts for the temporal evolution of client data. Building upon this setting, we propose FedTAR, a framework that integrates demographic-driven personalization with time-aware global aggregation. FedTAR generates lightweight LoRA adapters from demographic embeddings and performs temporal residual aggregation, where updates from different visits are weighted by a meta-learned temporal policy optimized via first-order MAML. Experiments on J-MID (1M exams) and MIMIC-CXR demonstrate consistent improvements in linguistic accuracy, temporal coherence, and cross-site generalization, establishing FedTAR as a robust and privacy-preserving paradigm for federated longitudinal modeling.
Authors: Jiayu Wang, Yifei Ming, Zixuan Ke, Shafiq Joty, Aws Albarghouthi, Frederic Sala
Abstract: Compound AI systems promise capabilities beyond those of individual models, yet their success depends critically on effective orchestration. Existing routing approaches face two limitations: (1) input-level routers make coarse query-level decisions that ignore evolving task requirements; (2) RL-trained orchestrators are expensive to adapt and often suffer from routing collapse, repeatedly invoking one strong but costly option in multi-turn scenarios. We introduce SkillOrchestra, a framework for skill-aware orchestration. Instead of directly learning a routing policy end-to-end, SkillOrchestra learns fine-grained skills from execution experience and models agent-specific competence and cost under those skills. At deployment, the orchestrator infers the skill demands of the current interaction and selects agents that best satisfy them under an explicit performance-cost trade-off. Extensive experiments across ten benchmarks demonstrate that SkillOrchestra outperforms SoTA RL-based orchestrators by up to 22.5% with 700x and 300x learning cost reduction compared to Router-R1 and ToolOrchestra, respectively. These results show that explicit skill modeling enables scalable, interpretable, and sample-efficient orchestration, offering a principled alternative to data-intensive RL-based approaches. The code is available at: https://github.com/jiayuww/SkillOrchestra.
Authors: Yuhao Liu, Zilin Wang, Lei Wu, Shaobo Zhang
Abstract: Smooth activation functions are ubiquitous in modern deep learning, yet their theoretical advantages over non-smooth counterparts remain poorly understood. In this work, we characterize both approximation and statistical properties of neural networks with smooth activations over the Sobolev space $W^{s,\infty}([0,1]^d)$ for arbitrary smoothness $s>0$. We prove that constant-depth networks equipped with smooth activations automatically exploit arbitrarily high orders of target function smoothness, achieving the minimax-optimal approximation and estimation error rates (up to logarithmic factors). In sharp contrast, networks with non-smooth activations, such as ReLU, lack this adaptivity: their attainable approximation order is strictly limited by depth, and capturing higher-order smoothness requires proportional depth growth. These results identify activation smoothness as a fundamental mechanism, alternative to depth, for attaining statistical optimality. Technically, our results are established via a constructive approximation framework that produces explicit neural network approximators with carefully controlled parameter norms and model size. This complexity control ensures statistical learnability under empirical risk minimization (ERM) and removes the impractical sparsity constraints commonly required in prior analyses.
Authors: Haitao Lin, Hanyang Yu, Jingshun Huang, He Zhang, Yonggen Ling, Ping Tan, Xiangyang Xue, Yanwei Fu
Abstract: Existing Vision-Language-Action (VLA) models often suffer from feature collapse and low training efficiency because they entangle high-level perception with sparse, embodiment-specific action supervision. Since these models typically rely on VLM backbones optimized for Visual Question Answering (VQA), they excel at semantic identification but often overlook subtle 3D state variations that dictate distinct action patterns. To resolve these misalignments, we propose Pose-VLA, a decoupled paradigm that separates VLA training into a pre-training phase for extracting universal 3D spatial priors in a unified camera-centric space, and a post-training phase for efficient embodiment alignment within robot-specific action space. By introducing discrete pose tokens as a universal representation, Pose-VLA seamlessly integrates spatial grounding from diverse 3D datasets with geometry-level trajectories from robotic demonstrations. Our framework follows a two-stage pre-training pipeline, establishing fundamental spatial grounding via poses followed by motion alignment through trajectory supervision. Extensive evaluations demonstrate that Pose-VLA achieves state-of-the-art results on RoboTwin 2.0 with a 79.5% average success rate and competitive performance on LIBERO at 96.0%. Real-world experiments further showcase robust generalization across diverse objects using only 100 demonstrations per task, validating the efficiency of our pre-training paradigm.
Authors: Nina van Gerwen, Sten Willemsen, Bettina E. Hansen, Christophe Corpechot, Marco Carbone, Cynthia Levy, Maria-Carlota Lond\~ono, Atsushi Tanaka, Palak Trivedi, Alejandra Villamil, Gideon Hirschfield, Dimitris Rizopoulos
Abstract: Dynamic predictions for longitudinal and time-to-event outcomes have become a versatile tool in precision medicine. Our work is motivated by the application of dynamic predictions in the decision-making process for primary biliary cholangitis patients. For these patients, serial biomarker measurements (e.g., bilirubin and alkaline phosphatase levels) are routinely collected to inform treating physicians of the risk of liver failure and guide clinical decision-making. Two popular statistical approaches to derive dynamic predictions are joint modelling and landmarking. However, recently, machine learning techniques have also been proposed. Each approach has its merits, and no single method exists to outperform all others. Consequently, obtaining the best possible survival estimates is challenging. Therefore, we extend the Super Learner framework to combine dynamic predictions from different models and procedures. Super Learner is an ensemble learning technique that allows users to combine different prediction algorithms to improve predictive accuracy and flexibility. It uses cross-validation and different objective functions of performance (e.g., squared loss) that suit specific applications to build the optimally weighted combination of predictions from a library of candidate algorithms. In our work, we pay special attention to appropriate objective functions for Super Learner to obtain the most optimal weighted combination of dynamic predictions. In our primary biliary cholangitis application, Super Learner presented unique benefits due to its ability to flexibly combine outputs from a diverse set of models with varying assumptions for equal or better predictive performance than any model fit separately.
Authors: Jose M. G. Vilar, Leonor Saiz
Abstract: Exact stochastic simulation of continuous-time Markov chains (CTMCs) is essential when discreteness and noise drive system behavior, but the hard categorical event selection in Gillespie-type algorithms blocks gradient-based learning. We eliminate this constraint by decoupling forward simulation from backward differentiation, with hard categorical sampling generating exact trajectories and gradients propagating through a continuous massively-parallel Gumbel-Softmax straight-through surrogate. Our approach enables accurate optimization at parameter scales over four orders of magnitude beyond existing simulators. We validate for accuracy, scalability, and reliability on a reversible dimerization model (0.09% error), a genetic oscillator (1.2% error), a 203,796-parameter gene regulatory network achieving 98.4% MNIST accuracy (a prototypical deep-learning multilayer perceptron benchmark), and experimental patch-clamp recordings of ion channel gating (R^2 = 0.987) in the single-channel regime. Our GPU implementation delivers 1.9 billion steps per second, matching the scale of non-differentiable simulators. By making exact stochastic simulation massively parallel and autodiff-compatible, our results enable high-dimensional parameter inference and inverse design across systems biology, chemical kinetics, physics, and related CTMC-governed domains.
Authors: Nghia Phan, Rong Jin, Gang Liu, Xiao Dong
Abstract: Automatic Chord Recognition (ACR) is constrained by the scarcity of aligned chord labels, as well-aligned annotations are costly to acquire. At the same time, open-weight pre-trained models are currently more accessible than their proprietary training data. In this work, we present a two-stage training pipeline that leverages pre-trained models together with unlabeled audio. The proposed method decouples training into two stages. In the first stage, we use a pre-trained BTC model as a teacher to generate pseudo-labels for over 1,000 hours of diverse unlabeled audio and train a student model solely on these pseudo-labels. In the second stage, the student is continually trained on ground-truth labels as they become available, with selective knowledge distillation (KD) from the teacher applied as a regularizer to prevent catastrophic forgetting of the representations learned in the first stage. In our experiments, two models (BTC, 2E1D) were used as students. In stage 1, using only pseudo-labels, the BTC student achieves over 98% of the teacher's performance, while the 2E1D model achieves about 96% across seven standard mir_eval metrics. After a single training run for both students in stage 2, the resulting BTC student model surpasses the traditional supervised learning baseline by 2.5% and the original pre-trained teacher model by 1.55% on average across all metrics. And the resulting 2E1D student model improves from the traditional supervised learning baseline by 3.79% on average and achieves almost the same performance as the teacher. Both cases show the large gains on rare chord qualities.
Authors: Arthur Lebeurrier, Titouan Vayer, R\'emi Gribonval
Abstract: Despite recent algorithmic advances, we still lack principled ways to leverage the well-documented rescaling symmetries in ReLU neural network parameters. While two properly rescaled weights implement the same function, the training dynamics can be dramatically different. To offer a fresh perspective on exploiting this phenomenon, we build on the recent path-lifting framework, which provides a compact factorization of ReLU networks. We introduce a geometrically motivated criterion to rescale neural network parameters which minimization leads to a conditioning strategy that aligns a kernel in the path-lifting space with a chosen reference. We derive an efficient algorithm to perform this alignment. In the context of random network initialization, we analyze how the architecture and the initialization scale jointly impact the output of the proposed method. Numerical experiments illustrate its potential to speed up training.
Authors: Yungang Yi
Abstract: Long-context modeling is essential for symbolic music generation, since motif repetition and developmental variation can span thousands of musical events. However, practical composition and performance workflows frequently rely on resource-limited devices (e.g., electronic instruments and portable computers), making heavy memory and attention computation difficult to deploy. We introduce Depth-Structured Music Recurrence (DSMR), a recurrent long-context Transformer for full-piece symbolic music modeling that extends context beyond fixed-length excerpts via segment-level recurrence with detached cross-segment states, featuring a layer-wise memory-horizon schedule that budgets recurrent KV states across depth. DSMR is trained in a single left-to-right pass over each complete composition, akin to how a musician experiences it from beginning to end, while carrying recurrent cross-segment states forward. Within this recurrent framework, we systematically study how depth-wise horizon allocations affect optimization, best-checkpoint perplexity, and efficiency. By allocating different history-window lengths across layers while keeping the total recurrent-state budget fixed, DSMR creates depth-dependent temporal receptive fields within a recurrent attention stack without reducing compute depth. Our main instantiation is a two-scale DSMR schedule that allocates long history windows to lower layers and a uniform short window to the remaining layers. Experiments on the piano performance dataset MAESTRO demonstrate that two-scale DSMR provides a practical quality--efficiency recipe for full-length long-context symbolic music modeling with recurrent attention under limited computational resources.
Authors: Bj\"orn Hoppmann, Christoph Scholz
Abstract: Humans are highly effective at utilizing prior knowledge to adapt to novel tasks, a capability that standard machine learning models struggle to replicate due to their reliance on task-specific training. Meta-learning overcomes this limitation by allowing models to acquire transferable knowledge from various tasks, enabling rapid adaptation to new challenges with minimal data. This survey provides a rigorous, task-based formalization of meta-learning and meta-reinforcement learning and uses that paradigm to chronicle the landmark algorithms that paved the way for DeepMind's Adaptive Agent, consolidating the essential concepts needed to understand the Adaptive Agent and other generalist approaches.
Authors: Xinyan Su, Jiacan Gao, Mingyuan Ma, Xiao Xu, Xinrui Wan, Tianqi Gu, Enyun Yu, Jiecheng Guo, Zhiheng Zhang
Abstract: We study uplift estimation for combinatorial treatments. Uplift measures the pure incremental causal effect of an intervention (e.g., sending a coupon or a marketing message) on user behavior, modeled as a conditional individual treatment effect. Many real-world interventions are combinatorial: a treatment is a policy that specifies context-dependent action distributions rather than a single atomic label. Although recent work considers structured treatments, most methods rely on categorical or opaque encodings, limiting robustness and generalization to rare or newly deployed policies. We propose an uplift estimation framework that aligns treatment representation with causal semantics. Each policy is represented by the mixture it induces over contextaction components and embedded via a permutation-invariant aggregation. This representation is integrated into an orthogonalized low-rank uplift model, extending Robinson-style decompositions to learned, vector-valued treatments. We show that the resulting estimator is expressive for policy-induced causal effects, orthogonally robust to nuisance estimation errors, and stable under small policy perturbations. Experiments on large-scale randomized platform data demonstrate improved uplift accuracy and stability in long-tailed policy regimes
Authors: August Arnstad, Leiv R{\o}nneberg, Geir Storvik
Abstract: Neural networks are the cornerstone of modern machine learning, yet can be difficult to interpret, give overconfident predictions and are vulnerable to adversarial attacks. Bayesian neural networks (BNNs) provide some alleviation of these limitations, but have problems of their own. The key step of specifying prior distributions in BNNs is no trivial task, yet is often skipped out of convenience. In this work, we propose a new class of prior distributions for BNNs, the Dirichlet scale mixture (DSM) prior, that addresses current limitations in Bayesian neural networks through structured, sparsity-inducing shrinkage. Theoretically, we derive general dependence structures and shrinkage results for DSM priors and show how they manifest under the geometry induced by neural networks. In experiments on simulated and real world data we find that the DSM priors encourages sparse networks through implicit feature selection, show robustness under adversarial attacks and deliver competitive predictive performance with substantially fewer effective parameters. In particular, their advantages appear most pronounced in correlated, moderately small data regimes, and are more amenable to weight pruning. Moreover, by adopting heavy-tailed shrinkage mechanisms, our approach aligns with recent findings that such priors can mitigate the cold posterior effect, offering a principled alternative to the commonly used Gaussian priors.
Authors: Kurt Butler, Damian Machlanski, Panagiotis Dimitrakopoulos, Sotirios A. Tsaftaris
Abstract: Causal discovery problems use a set of observations to deduce causality between variables in the real world, typically to answer questions about biological or physical systems. These observations are often recorded at regular time intervals, determined by a user or a machine, depending on the experiment design. There is generally no guarantee that the timing of these recordings matches the timing of the underlying biological or physical events. In this paper, we examine the sensitivity of causal discovery methods to this potential mismatch. We consider empirical and theoretical evidence to understand how causal discovery performance is impacted by changes of sampling rate and window length. We demonstrate that both classical and recent causal discovery methods exhibit sensitivity to these hyperparameters, and we discuss how ideas from signal processing may help us understand these phenomena.
Authors: Kiran Kokilepersaud, Mohit Prabhushankar, Ghassan AlRegib, Stephanie Trejo Corona, Charles Wykoff
Abstract: In this paper, we propose a novel selection strategy for contrastive learning for medical images. On natural images, contrastive learning uses augmentations to select positive and negative pairs for the contrastive loss. However, in the medical domain, arbitrary augmentations have the potential to distort small localized regions that contain the biomarkers we are interested in detecting. A more intuitive approach is to select samples with similar disease severity characteristics, since these samples are more likely to have similar structures related to the progression of a disease. To enable this, we introduce a method that generates disease severity labels for unlabeled OCT scans on the basis of gradient responses from an anomaly detection algorithm. These labels are used to train a supervised contrastive learning setup to improve biomarker classification accuracy by as much as 6% above self-supervised baselines for key indicators of Diabetic Retinopathy.
Authors: Jiaqi Xue, Mengxin Zheng, Qian Lou
Abstract: The increased deployment of machine learning inference in various applications has sparked privacy concerns. In response, private inference (PI) protocols have been created to allow parties to perform inference without revealing their sensitive data. Despite recent advances in the efficiency of PI, most current methods assume a semi-honest threat model where the data owner is honest and adheres to the protocol. However, in reality, data owners can have different motivations and act in unpredictable ways, making this assumption unrealistic. To demonstrate how a malicious client can compromise the semi-honest model, we first designed an inference manipulation attack against a range of state-of-the-art private inference protocols. This attack allows a malicious client to modify the model output with 3x to 8x fewer queries than current black-box attacks. Motivated by the attacks, we proposed and implemented RobPI, a robust and resilient private inference protocol that withstands malicious clients. RobPI integrates a distinctive cryptographic protocol that bolsters security by weaving encryption-compatible noise into the logits and features of private inference, thereby efficiently warding off malicious-client attacks. Our extensive experiments on various neural networks and datasets show that RobPI achieves ~91.9% attack success rate reduction and increases more than 10x the number of queries required by malicious-client attacks.
Authors: Xiang Li, Zikai Wei, Yiyan Qi, Wanyun Zhou, Xiang Liu, Penglei Sun, Yongqi Zhang, Xiaowen Chu
Abstract: Financial market movements are often driven by discrete financial events conveyed through news, whose impacts are heterogeneous, abrupt, and difficult to capture under purely numerical prediction objectives. These limitations have motivated growing interest in using textual information as the primary source of trading signals in learning-based systems. Two key challenges hinder existing approaches: (1) the absence of large-scale, event-centric datasets that jointly model news semantics and statistically grounded market reactions, and (2) the misalignment between language model reasoning and financially valid trading behavior under dynamic market conditions. To address these challenges, we propose Janus-Q, an end-to-end event-driven trading framework that elevates financial news events from auxiliary signals to primary decision units. Janus-Q unifies event-centric data construction and model optimization under a two-stage paradigm. Stage I focuses on event-centric data construction, building a large-scale financial news event dataset comprising 62,400 articles annotated with 10 fine-grained event types, associated stocks, sentiment labels, and event-driven cumulative abnormal return (CAR). Stage II performs decision-oriented fine-tuning, combining supervised learning with reinforcement learning guided by a Hierarchical Gated Reward Model (HGRM), which explicitly captures trade-offs among multiple trading objectives. Extensive experiments demonstrate that Janus-Q achieves more consistent, interpretable, and profitable trading decisions than market indices and LLM baselines, improving the Sharpe Ratio by up to 102.0% while increasing direction accuracy by over 17.5% compared to the strongest competing strategies.
Authors: Nathan Gavenski, Felipe Meneguzzi, Odinaldo Rodrigues
Abstract: Imitation learning stands at a crossroads: despite decades of progress, current imitation learning agents remain sophisticated memorisation machines, excelling at replay but failing when contexts shift or goals evolve. This paper argues that this failure is not technical but foundational: imitation learning has been optimised for the wrong objective. We propose a research agenda that redefines success from perfect replay to compositional adaptability. Such adaptability hinges on learning behavioural primitives once and recombining them through novel contexts without retraining. We establish metrics for compositional generalisation, propose hybrid architectures, and outline interdisciplinary research directions drawing on cognitive science and cultural evolution. Agents that embed adaptability at the core of imitation learning thus have an essential capability for operating in an open-ended world.
Authors: Federico Incardona, Alessandro Costa, Farida Farsian, Francesco Franchina, Giuseppe Leto, Emilio Mastriani, Kevin Munari, Giovanni Pareschi, Salvatore Scuderi, Sebastiano Spinello, Gino Tosti
Abstract: This study presents a Normal Behavior Model (NBM) developed to forecast monitoring time-series data from the ASTRI-Horn Cherenkov telescope under normal operating conditions. The analysis focused on 15 physical variables acquired by the Telescope Control Unit between September 2022 and July 2024, representing sensor measurements from the Azimuth and Elevation motors. After data cleaning, resampling, feature selection, and correlation analysis, the dataset was segmented into fixed-length intervals, in which the first I samples represented the input sequence provided to the model, while the forecast length, T, indicated the number of future time steps to be predicted. A sliding-window technique was then applied to increase the number of intervals. A Multi-Layer Perceptron (MLP) was trained to perform multivariate forecasting across all features simultaneously. Model performance was evaluated using the Mean Squared Error (MSE) and the Normalized Median Absolute Deviation (NMAD), and it was also benchmarked against a Long Short-Term Memory (LSTM) network. The MLP model demonstrated consistent results across different features and I-T configurations, and matched the performance of the LSTM while converging faster. It achieved an MSE of 0.019+/-0.003 and an NMAD of 0.032+/-0.009 on the test set under its best configuration (4 hidden layers, 720 units per layer, and I-T lengths of 300 samples each, corresponding to 5 hours at 1-minute resolution). Extending the forecast horizon up to 6.5 hours-the maximum allowed by this configuration-did not degrade performance, confirming the model's effectiveness in providing reliable hour-scale predictions. The proposed NBM provides a powerful tool for enabling early anomaly detection in online ASTRI-Horn monitoring time series, offering a basis for the future development of a prognostics and health management system that supports predictive maintenance.
Authors: Xianquan Wang, Zhaocheng Du, Jieming Zhu, Qinglin Jia, Zhenhua Dong, Kai Zhang
Abstract: Large-scale online marketplaces and recommender systems serve as critical technological support for e-commerce development. In industrial recommender systems, features play vital roles as they carry information for downstream models. Accurate feature importance estimation is critical because it helps identify the most useful feature subsets from thousands of feature candidates for online services. Such selection enables improved online performance while reducing computational cost. To address feature selection problems in deep learning, trainable gate-based and sensitivity-based methods have been proposed and proven effective in industrial practice. However, through the analysis of real-world cases, we identified three bias issues that cause feature importance estimation to rely on partial model layers, samples, or gradients, ultimately leading to inaccurate importance estimation. We refer to these as layer bias, baseline bias, and approximation bias. To mitigate these issues, we propose FairFS, a fair and accurate feature selection algorithm. FairFS regularizes feature importance estimated across all nonlinear transformation layers to address layer bias. It also introduces a smooth baseline feature close to the classifier decision boundary and adopts an aggregated approximation method to alleviate baseline and approximation biases. Extensive experiments demonstrate that FairFS effectively mitigates these biases and achieves state-of-the-art feature selection performance.
Authors: Theia Pearson-Vogel, Martin Vanek, Raymond Douglas, Jan Kulveit
Abstract: We uncover a latent capacity for introspection in a Qwen 32B model, demonstrating that the model can detect when concepts have been injected into its earlier context and identify which concept was injected. While the model denies injection in sampled outputs, logit lens analysis reveals clear detection signals in the residual stream, which are attenuated in the final layers. Furthermore, prompting the model with accurate information about AI introspection mechanisms can dramatically strengthen this effect: the sensitivity to injection increases massively (0.3% -> 39.2%) with only a 0.6% increase in false positives. Also, mutual information between nine injected and recovered concepts rises from 0.62 bits to 1.05 bits, ruling out generic noise explanations. Our results demonstrate models can have a surprising capacity for introspection and steering awareness that is easy to overlook, with consequences for latent reasoning and safety.
Authors: Eleonora Grassucci, Giordano Cicchetti, Danilo Comminiello
Abstract: In multimodal learning, CLIP has emerged as the de-facto approach for mapping different modalities into a shared latent space by bringing semantically similar representations closer while pushing apart dissimilar ones. However, CLIP-based contrastive losses exhibit unintended behaviors that negatively impact true semantic alignment, leading to sparse and fragmented latent spaces. This phenomenon, known as the modality gap, has been partially mitigated for standard text and image pairs but remains unknown and unresolved in more complex multimodal settings, such as the medical domain. In this work, we study this phenomenon in the latter case, revealing that the modality gap is present also in medical alignment, and we propose a modality-agnostic framework that closes this gap, ensuring that semantically related representations are more aligned, regardless of their source modality. Our method enhances alignment between radiology images and clinical text, improving cross-modal retrieval and image captioning.
Authors: Harry Anthony, Ziyun Liang, Hermione Warr, Konstantinos Kamnitsas
Abstract: Deep Neural Networks achieve high performance in vision tasks by learning features from regions of interest (ROI) within images, but their performance degrades when deployed on out-of-distribution (OOD) data that differs from training data. This challenge has led to OOD detection methods that aim to identify and reject unreliable predictions. Although prior work shows that OOD detection performance varies by artefact type, the underlying causes remain underexplored. To this end, we identify a previously unreported bias in OOD detection: for hard-to-detect artefacts (near-OOD), detection performance typically improves when the artefact shares visual similarity (e.g. colour) with the model's ROI and drops when it does not - a phenomenon we term the Invisible Gorilla Effect. For example, in a skin lesion classifier with red lesion ROI, we show the method Mahalanobis Score achieves a 31.5% higher AUROC when detecting OOD red ink (similar to ROI) compared to black ink (dissimilar) annotations. We annotated artefacts by colour in 11,355 images from three public datasets (e.g. ISIC) and generated colour-swapped counterfactuals to rule out dataset bias. We then evaluated 40 OOD methods across 7 benchmarks and found significant performance drops for most methods when artefacts differed from the ROI. Our findings highlight an overlooked failure mode in OOD detection and provide guidance for more robust detectors. Code and annotations are available at: https://github.com/HarryAnthony/Invisible_Gorilla_Effect.
URLs: https://github.com/HarryAnthony/Invisible_Gorilla_Effect.
Authors: Shan Yang, Yang Liu
Abstract: Scaling cooperative multi-agent reinforcement learning (MARL) is fundamentally limited by cross-agent noise: when agents share a common reward, the actions of all $N$ agents jointly determine each agent's learning signal, so cross-agent noise grows with $N$. In the policy gradient setting, per-agent gradient estimate variance scales as $\Theta(N)$, yielding sample complexity $\mathcal{O}(N/\epsilon)$. We observe that many domains -- cloud computing, transportation, power systems -- have differentiable analytical models that prescribe efficient system states. In this work, we propose Descent-Guided Policy Gradient (DG-PG), a framework that constructs noise-free per-agent guidance gradients from these analytical models, decoupling each agent's gradient from the actions of all others. We prove that DG-PG reduces gradient variance from $\Theta(N)$ to $\mathcal{O}(1)$, preserves the equilibria of the cooperative game, and achieves agent-independent sample complexity $\mathcal{O}(1/\epsilon)$. On a heterogeneous cloud scheduling task with up to 200 agents, DG-PG converges within 10 episodes at every tested scale -- from $N=5$ to $N=200$ -- directly confirming the predicted scale-invariant complexity, while MAPPO and IPPO fail to converge under identical architectures.
Authors: Hasan Amin, Ming Yin, Rajiv Khanna
Abstract: In human-AI decision making, designing AI that complements human expertise has been a natural strategy to enhance human-AI collaboration, yet it often comes at the cost of decreased AI performance in areas of human strengths. This can inadvertently erode human trust and cause them to ignore AI advice precisely when it is most needed. Conversely, an aligned AI fosters trust yet risks reinforcing suboptimal human behavior and lowering human-AI team performance. In this paper, we start by identifying this fundamental tension between performance-boosting (i.e., complementarity) and trust-building (i.e., alignment) as an inherent limitation of the traditional approach for training a single AI model to assist human decision making. To overcome this, we introduce a novel human-centered adaptive AI ensemble that strategically toggles between two specialist AI models - the aligned model and the complementary model - based on contextual cues, using an elegantly simple yet provably near-optimal Rational Routing Shortcut mechanism. Comprehensive theoretical analyses elucidate why the adaptive AI ensemble is effective and when it yields maximum benefits. Moreover, experiments on both simulated and real-world data show that when humans are assisted by the adaptive AI ensemble in decision making, they can achieve significantly higher performance than when they are assisted by single AI models that are trained to either optimize for their independent performance or even the human-AI team performance.
Authors: Andre He, Nathaniel Weir, Kaj Bostrom, Allen Nie, Darion Cassel, Sam Bayless, Huzefa Rangwala
Abstract: Reinforcement learning with verifiable rewards (RLVR) has emerged as a promising approach for training reasoning language models (RLMs) by leveraging supervision from verifiers. Although verifier implementation is easier than solution annotation for many tasks, existing synthetic data generation methods remain largely solution-centric, while verifier-based methods rely on a few hand-crafted procedural environments. In this work, we scale RLVR by introducing ReSyn, a pipeline that generates diverse reasoning environments equipped with instance generators and verifiers, covering tasks such as constraint satisfaction, algorithmic puzzles, and spatial reasoning. A Qwen2.5-7B-Instruct model trained with RL on ReSyn data achieves consistent gains across reasoning benchmarks and out-of-domain math benchmarks, including a 27\% relative improvement on the challenging BBEH benchmark. Ablations show that verifier-based supervision and increased task diversity both contribute significantly, providing empirical evidence that generating reasoning environments at scale can enhance reasoning abilities in RLMs
Authors: Lingwei Gu, Nour Jedidi, Jimmy Lin
Abstract: How do large language models (LLMs) know what they know? Answering this question has been difficult because pre-training data is often a "black box" -- unknown or inaccessible. The recent release of nanochat -- a family of small LLMs with fully open pre-training data -- addresses this as it provides a transparent view into where a model's parametric knowledge comes from. Towards the goal of understanding how knowledge is encoded by LLMs, we release NanoKnow, a benchmark dataset that partitions questions from Natural Questions and SQuAD into splits based on whether their answers are present in nanochat's pre-training corpus. Using these splits, we can now properly disentangle the sources of knowledge that LLMs rely on when producing an output. To demonstrate NanoKnow's utility, we conduct experiments using eight nanochat checkpoints. Our findings show: (1) closed-book accuracy is strongly influenced by answer frequency in the pre-training data, (2) providing external evidence can mitigate this frequency dependence, (3) even with external evidence, models are more accurate when answers were seen during pre-training, demonstrating that parametric and external knowledge are complementary, and (4) non-relevant information is harmful, with accuracy decreasing based on both the position and the number of non-relevant contexts. We release all NanoKnow artifacts at https://github.com/castorini/NanoKnow.
Authors: Anastasios N. Angelopoulos
Abstract: Conformal risk control is an extension of conformal prediction for controlling risk functions beyond miscoverage. The original algorithm controls the expected value of a loss that is monotonic in a one-dimensional parameter. Here, we present risk control guarantees for generic algorithms applied to possibly non-monotonic losses with multidimensional parameters. The guarantees depend on the stability of the algorithm -- unstable algorithms have looser guarantees. We give applications of this technique to selective image classification, FDR and IOU control of tumor segmentations, and multigroup debiasing of recidivism predictions across overlapping race and sex groups using empirical risk minimization.
Authors: Jakob Heiss, S\"oren Lambrecht, Jakob Weissteiner, Hanna Wutte, \v{Z}an \v{Z}uri\v{c}, Josef Teichmann, Bin Yu
Abstract: We study post-calibration uncertainty for trained ensembles of classifiers. Specifically, we consider both aleatoric (label noise) and epistemic (model) uncertainty. Among the most popular and widely used calibration methods in classification are temperature scaling (i.e., pool-then-calibrate) and conformal methods. However, the main shortcoming of these calibration methods is that they do not balance the proportion of aleatoric and epistemic uncertainty. Not balancing these uncertainties can severely misrepresent predictive uncertainty, leading to overconfident predictions in some input regions while being underconfident in others. To address this shortcoming, we present a simple but powerful calibration algorithm Joint Uncertainty Calibration (JUCAL) that jointly calibrates aleatoric and epistemic uncertainty. JUCAL jointly calibrates two constants to weight and scale epistemic and aleatoric uncertainties by optimizing the negative log-likelihood (NLL) on the validation/calibration dataset. JUCAL can be applied to any trained ensemble of classifiers (e.g., transformers, CNNs, or tree-based methods), with minimal computational overhead, without requiring access to the models' internal parameters. We experimentally evaluate JUCAL on various text classification tasks, for ensembles of varying sizes and with different ensembling strategies. Our experiments show that JUCAL significantly outperforms SOTA calibration methods across all considered classification tasks, reducing NLL and predictive set size by up to 15% and 20%, respectively. Interestingly, even applying JUCAL to an ensemble of size 5 can outperform temperature-scaled ensembles of size up to 50 in terms of NLL and predictive set size, resulting in up to 10 times smaller inference costs. Thus, we propose JUCAL as a new go-to method for calibrating ensembles in classification.
Authors: David Schmotz, Luca Beurer-Kellner, Sahar Abdelnabi, Maksym Andriushchenko
Abstract: LLM agents are evolving rapidly, powered by code execution, tools, and the recently introduced agent skills feature. Skills allow users to extend LLM applications with specialized third-party code, knowledge, and instructions. Although this can extend agent capabilities to new domains, it creates an increasingly complex agent supply chain, offering new surfaces for prompt injection attacks. We identify skill-based prompt injection as a significant threat and introduce SkillInject, a benchmark evaluating the susceptibility of widely-used LLM agents to injections through skill files. SkillInject contains 202 injection-task pairs with attacks ranging from obviously malicious injections to subtle, context-dependent attacks hidden in otherwise legitimate instructions. We evaluate frontier LLMs on SkillInject, measuring both security in terms of harmful instruction avoidance and utility in terms of legitimate instruction compliance. Our results show that today's agents are highly vulnerable with up to 80% attack success rate with frontier models, often executing extremely harmful instructions including data exfiltration, destructive action, and ransomware-like behavior. They furthermore suggest that this problem will not be solved through model scaling or simple input filtering, but that robust agent security will require context-aware authorization frameworks. Our benchmark is available at https://www.skill-inject.com/.
Authors: Maijunxian Wang, Ruisi Wang, Juyi Lin, Ran Ji, Thadd\"aus Wiedemer, Qingying Gao, Dezhi Luo, Yaoyao Qian, Lianyu Huang, Zelong Hong, Jiahui Ge, Qianli Ma, Hang He, Yifan Zhou, Lingzi Guo, Lantao Mei, Jiachen Li, Hanwen Xing, Tianqi Zhao, Fengyuan Yu, Weihang Xiao, Yizheng Jiao, Jianheng Hou, Danyang Zhang, Pengcheng Xu, Boyang Zhong, Zehong Zhao, Gaoyun Fang, John Kitaoka, Yile Xu, Hua Xu, Kenton Blacutt, Tin Nguyen, Siyuan Song, Haoran Sun, Shaoyue Wen, Linyang He, Runming Wang, Yanzhi Wang, Mengyue Yang, Ziqiao Ma, Rapha\"el Milli\`ere, Freda Shi, Nuno Vasconcelos, Daniel Khashabi, Alan Yuille, Yilun Du, Ziming Liu, Bo Li, Dahua Lin, Ziwei Liu, Vikash Kumar, Yijiang Li, Lei Yang, Zhongang Cai, Hokin Deng
Abstract: Rapid progress in video models has largely focused on visual quality, leaving their reasoning capabilities underexplored. Video reasoning grounds intelligence in spatiotemporally consistent visual environments that go beyond what text can naturally capture, enabling intuitive reasoning over spatiotemporal structure such as continuity, interaction, and causality. However, systematically studying video reasoning and its scaling behavior is hindered by the lack of large-scale training data. To address this gap, we introduce the Very Big Video Reasoning (VBVR) Dataset, an unprecedentedly large-scale resource spanning 200 curated reasoning tasks following a principled taxonomy and over one million video clips, approximately three orders of magnitude larger than existing datasets. We further present VBVR-Bench, a verifiable evaluation framework that moves beyond model-based judging by incorporating rule-based, human-aligned scorers, enabling reproducible and interpretable diagnosis of video reasoning capabilities. Leveraging the VBVR suite, we conduct one of the first large-scale scaling studies of video reasoning and observe early signs of emergent generalization to unseen reasoning tasks. Together, VBVR lays a foundation for the next stage of research in generalizable video reasoning. The data, benchmark toolkit, and models are publicly available at https://video-reason.com/ .
Authors: Shirui Chen, Stefano Recanatesi, Eric Shea-Brown
Abstract: Despite extensive study, the significance of sharpness -- the trace of the loss Hessian at local minima -- remains unclear. We investigate an alternative perspective: how sharpness relates to the geometric structure of neural representations, specifically representation compression, defined as how strongly neural activations concentrate under local input perturbations. We introduce three measures -- Local Volumetric Ratio (LVR), Maximum Local Sensitivity (MLS), and Local Dimensionality -- and derive upper bounds showing these are mathematically constrained by sharpness: flatter minima necessarily limit compression. We extend these bounds to reparametrization-invariant sharpness and introduce network-wide variants (NMLS, NVR) that provide tighter, more stable bounds than prior single-layer analyses. Empirically, we validate consistent positive correlations across feedforward, convolutional, and transformer architectures. Our results suggest that sharpness fundamentally quantifies representation compression, offering a principled resolution to contradictory findings on the sharpness-generalization relationship.
Authors: Zhu Liao, Victor Qu\'etu, Van-Tam Nguyen, Enzo Tartaglione
Abstract: Unstructured pruning is a popular compression method for efficiently reducing model parameters. However, while it effectively decreases the number of parameters, it is commonly believed that unstructured pruning cannot shorten the computational critical path, i.e., the maximum number of layers traversed during forward propagation. In this paper, we study when and how unstructured pruning can yield structural effects. For rectifier-activated networks, we introduce the notion of neuron entropy, which quantifies the degree of nonlinearity utilization. We show that magnitude-based pruning naturally lowers this entropy, sometimes down to zero-entropy layers that become linearizable and can thus be removed. Building on this insight, we propose a method that leverages "unstructured" pruning to favor sparsity in low-entropy layers, enabling their complete removal. We validate the phenomenon across CNNs, Vision Transformers, and NLP models: unstructured pruning can induce effective layer removal with little or no performance degradation in over-parameterized networks.
Authors: Leticia Mattos Da Silva, Silvia Sell\'an, Francisco Vargas, Justin Solomon
Abstract: Resampling from a target measure whose density is unknown is a fundamental problem in mathematical statistics and machine learning. A setting that dominates the machine learning literature consists of learning a map from an easy-to-sample prior, such as the Gaussian distribution, to a target measure. Under this model, samples from the prior are pushed forward to generate a new sample on the target measure, which is often difficult to sample from directly. A related problem of particular interest is that of generating a new sample proximate to or otherwise conditioned on a given input sample. In this paper, we propose a new model called the mirror bridge to solve this problem of conditional resampling. Our key observation is that solving the Schr\"odinger bridge problem between a distribution and itself provides a natural way to produce new samples, giving in-distribution variations of an input data point. We demonstrate how to efficiently estimate the solution of this largely overlooked version of the Schr\"odinger bridge problem. We show that our proposed method leads to significant algorithmic simplifications over existing alternatives, in addition to providing control over in-distribution variation. Empirically, we demonstrate how these benefits can be leveraged to produce proximal samples in a number of application domains.
Authors: Rushi Shah, Mingyuan Yan, Michael Curtis Mozer, Dianbo Liu
Abstract: The Straight-Through Estimator (STE) is the dominant method for training neural networks with discrete variables, enabling gradient-based optimisation by routing gradients through a differentiable surrogate. However, existing STE variants conflate two fundamentally distinct concerns: forward-pass stochasticity, which controls exploration and latent space utilisation, and backward-pass gradient dispersion i.e how learning signals are distributed across categories. We show that these concerns are qualitatively different and that tying them to a single temperature parameter leaves significant performance gains untapped. We propose Decoupled Straight-Through (Decoupled ST), a minimal modification that introduces separate temperatures for the forward pass ($\tau_f$) and the backward pass ($\tau_b$). This simple change enables independent tuning of exploration and gradient dispersion. Across three diverse tasks (Stochastic Binary Networks, Categorical Autoencoders, and Differentiable Logic Gate Networks), Decoupled ST consistently outperforms Identity STE, Softmax STE, and Straight-Through Gumbel-Softmax. Crucially, optimal $(\tau_f, \tau_b)$ configurations lie far off the diagonal $\tau_f = \tau_b$, confirming that the two concerns do require different answers and that single-temperature methods are fundamentally constrained.
Authors: Gene Yu, Ce Guo, Wayne Luk
Abstract: Agent-Based Model (ABM) validation is crucial as it helps ensuring the reliability of simulations, and causal discovery has become a powerful tool in this context. However, current causal discovery methods often face accuracy and robustness challenges when applied to complex and noisy time series data, which is typical in ABM scenarios. This study addresses these issues by proposing a Robust Cross-Validation (RCV) approach to enhance causal structure learning for ABM validation. We develop RCV-VarLiNGAM and RCV-PCMCI, novel extensions of two prominent causal discovery algorithms. These aim to reduce the impact of noise better and give more reliable causal relation results, even with high-dimensional, time-dependent data. The proposed approach is then integrated into an enhanced ABM validation framework, which is designed to handle diverse data and model structures. The approach is evaluated using synthetic datasets and a complex simulated fMRI dataset. The results demonstrate greater reliability in causal structure identification. The study examines how various characteristics of datasets affect the performance of established causal discovery methods. These characteristics include linearity, noise distribution, stationarity, and causal structure density. This analysis is then extended to the RCV method to see how it compares in these different situations. This examination helps confirm whether the results are consistent with existing literature and also reveals the strengths and weaknesses of the novel approaches. By tackling key methodological challenges, the study aims to enhance ABM validation with a more resilient valuation framework presented. These improvements increase the reliability of model-driven decision making processes in complex systems analysis.
Authors: Mohammad Hossein Moslemi, Mostafa Milani
Abstract: Record matching models typically output a real-valued matching score that is later consumed through thresholding, ranking, or human review. While fairness in record matching has mostly been assessed using binary decisions at a fixed threshold, such evaluations can miss systematic disparities in the entire score distribution and can yield conclusions that change with the chosen threshold. We introduce a threshold-independent notion of score bias that extends standard group-fairness criteria-demographic parity (DP), equal opportunity (EO), and equalized odds (EOD)-from binary outputs to score functions by integrating group-wise metric gaps over all thresholds. Using this metric, we empirically show that several state-of-the-art deep matchers can exhibit substantial score bias even when appearing fair at commonly used thresholds. To mitigate these disparities without retraining the underlying matcher, we propose two model-agnostic post-processing methods that only require score evaluations on an (unlabeled) calibration set. Calib targets DP by aligning minority/majority score distributions to a common Wasserstein barycenter via a quantile-based optimal-transport map, with finite-sample guarantees on both residual DP bias and score distortion. C-Calib extends this idea to label-dependent notions (EO/EOD) by performing barycenter alignment conditionally on an estimated label, and we characterize how its guarantees depend on both sample size and label-estimation error. Experiments on standard record-matching benchmarks and multiple neural matchers confirm that Calib and C-Calib substantially reduce score bias with minimal loss in accuracy.
Authors: Nicolas Langren\'e, Xavier Warin, Pierre Gruet
Abstract: Rahimi and Recht (2007) introduced the idea of decomposing positive definite shift-invariant kernels by randomly sampling from their spectral distribution for machine learning applications. This famous technique, known as Random Fourier Features (RFF), is in principle applicable to any such kernel whose spectral distribution can be identified and simulated. In practice, however, it is usually applied to the Gaussian kernel because of its simplicity, since its spectral distribution is also Gaussian. Clearly, simple spectral sampling formulas would be desirable for broader classes of kernels. In this paper, we show that the spectral distribution of positive definite isotropic kernels in $\mathbb{R}^{d}$ for all $d\geq1$ can be decomposed as a scale mixture of $\alpha$-stable random vectors, and we identify the mixing distribution as a function of the kernel. This constructive decomposition provides a simple and ready-to-use spectral sampling formula for many multivariate positive definite shift-invariant kernels, including exponential power kernels, and generalized Cauchy kernels, as well as newly introduced kernels such as the generalized Mat\'ern, Tricomi, and Fox $H$ kernels. In particular, we retrieve the fact that the spectral distributions of these kernels, which can only be explicited in terms of the Fox $H$ special function, are scale mixtures of the multivariate Gaussian distribution, along with an explicit mixing distribution formula. This result has broad applications for support vector machines, kernel ridge regression, Gaussian processes, and other kernel-based machine learning techniques for which the random Fourier features technique is applicable.
Authors: Haoyang Li, Yuming Xu, Alexander Zhou, Yongqi Zhang
Abstract: Graphs are fundamental data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which involve predicting properties or labels for entire graphs, are crucial for applications like molecular property prediction and subgraph counting. While Graph Neural Networks (GNNs) have shown significant promise for these tasks, their evaluations are often limited by narrow datasets, task coverage, and inconsistent experimental setups, hindering their generalizability. In this paper, we present a comprehensive experimental study of GNNs on graph-level tasks, systematically categorizing them into five types: node-based, hierarchical pooling-based, subgraph-based, graph learning-based, and self-supervised learning-based GNNs. To address these challenges, we propose a unified evaluation framework OpenGLT for graph-level GNNs. OpenGLT standardizes the evaluation process across diverse datasets, multiple graph tasks (e.g., classification and regression), and real-world scenarios, including noisy, imbalanced, and few-shot graphs. Extensive experiments are conducted on 16 baseline models across five categories, evaluated on 13 graph classification and 13 graph regression datasets. These experiments provide comprehensive insights into the strengths and weaknesses of existing GNN architectures.
Authors: Aditya Ballal, Gregory A. DePaul, Esha Datta, Asuka Hatano, Erik Carlsson, Ye Chen-Izu, Javier E. L\'opez, Leighton T. Izu
Abstract: Clustering large high-dimensional datasets with diverse variable is essential for extracting high-level latent information from these datasets. Here, we developed an unsupervised clustering algorithm, we call "Village-Net". Village-Net is specifically designed to effectively cluster high-dimension data without priori knowledge on the number of existing clusters. The algorithm operates in two phases: first, utilizing K-Means clustering, it divides the dataset into distinct subsets we refer to as "villages". Next, a weighted network is created, with each node representing a village, capturing their proximity relationships. To achieve optimal clustering, we process this network using a community detection algorithm called Walk-likelihood Community Finder (WLCF), a community detection algorithm developed by one of our team members. A salient feature of Village-Net Clustering is its ability to autonomously determine an optimal number of clusters for further analysis based on inherent characteristics of the data. We present extensive benchmarking on extant real-world datasets with known ground-truth labels to showcase its competitive performance, particularly in terms of the normalized mutual information (NMI) score, when compared to other state-of-the-art methods. The algorithm is computationally efficient, boasting a time complexity of O(N*k*d), where N signifies the number of instances, k represents the number of villages and d represents the dimension of the dataset, which makes it well suited for effectively handling large-scale datasets.
Authors: Xin He, Yili Wang, Wenqi Fan, Xu Shen, Xin Juan, Rui Miao, Xin Wang
Abstract: Graph Neural Networks (GNNs) have shown great success in various graph-based learning tasks. However, it often faces the issue of over-smoothing as the model depth increases, which causes all node representations to converge to a single value and become indistinguishable. This issue stems from the inherent limitations of GNNs, which struggle to distinguish the importance of information from different neighborhoods. In this paper, we introduce MbaGCN, a novel graph convolutional architecture that draws inspiration from the Mamba paradigm-originally designed for sequence modeling. MbaGCN presents a new backbone for GNNs, consisting of three key components: the Message Aggregation Layer, the Selective State Space Transition Layer, and the Node State Prediction Layer. These components work in tandem to adaptively aggregate neighborhood information, providing greater flexibility and scalability for deep GNN models. While MbaGCN may not consistently outperform all existing methods on each dataset, it provides a foundational framework that demonstrates the effective integration of the Mamba paradigm into graph representation learning. Through extensive experiments on benchmark datasets, we demonstrate that MbaGCN paves the way for future advancements in graph neural network research.
Authors: Luis Gaspar Schroeder, Aditya Desai, Alejandro Cuadron, Kyle Chu, Shu Liu, Mark Zhao, Stephan Krusche, Alfons Kemper, Matei Zaharia, Joseph E. Gonzalez
Abstract: Semantic caches return cached responses for semantically similar prompts to reduce LLM inference latency and cost. They embed cached prompts and store them alongside their response in a vector database. Embedding similarity metrics assign a numerical score to quantify the similarity between a request and its nearest neighbor prompt from the cache. Existing systems use the same static similarity threshold across all requests to determine whether two prompts can share similar responses. However, we observe that static thresholds do not give formal correctness guarantees, result in unexpected error rates, and lead to suboptimal cache hit rates. This paper proposes vCache, the first verified semantic cache with user-defined error rate guarantees for predictable performance. It employs an online learning algorithm to estimate an optimal threshold for each cached prompt, enabling reliable cache responses without additional training. Our experiments show that vCache consistently meets the specified error bounds while outperforming state-of-the-art static-threshold and fine-tuned embedding baselines with up to 12.5$\times$ higher cache hit and 26$\times$ lower error rates. We release the vCache implementation and four benchmarks to support future research.
Authors: Kaicheng Zhang, Piero Deidda, Desmond Higham, Francesco Tudisco
Abstract: Oversmoothing is a fundamental challenge in graph neural networks (GNNs): as the number of layers increases, node embeddings become increasingly similar, and model performance drops sharply. Traditionally, oversmoothing has been quantified using metrics that measure the similarity of neighbouring node features, such as the Dirichlet energy. We argue that these metrics have critical limitations and fail to reliably capture oversmoothing in realistic scenarios. For instance, they provide meaningful insights only for very deep networks, while typical GNNs show a performance drop already with as few as 10 layers. As an alternative, we propose measuring oversmoothing by examining the numerical or effective rank of the feature representations. We provide extensive numerical evaluation across diverse graph architectures and datasets to show that rank-based metrics consistently capture oversmoothing, whereas energy-based metrics often fail. Notably, we reveal that drops in the rank align closely with performance degradation, even in scenarios where energy metrics remain unchanged. Along with the experimental evaluation, we provide theoretical support for this approach, clarifying why Dirichlet-like measures may fail to capture performance drop and proving that the numerical rank of feature representations collapses to one for a broad family of GNN architectures.
Authors: Wenfang Sun, Xinyuan Song, Pengxiang Li, Lu Yin, Yefeng Zheng, Shiwei Liu
Abstract: In this paper, we introduce the Curse of Depth, a concept that highlights, explains, and addresses the recent observation in modern Large Language Models (LLMs) where nearly half of the layers are less effective than expected. We first confirm the wide existence of this phenomenon across the most popular families of LLMs such as Llama, Mistral, DeepSeek, and Qwen. Our analysis, theoretically and empirically, identifies that the underlying reason for the ineffectiveness of deep layers in LLMs is the widespread usage of Pre-Layer Normalization (Pre-LN). While Pre-LN stabilizes the training of Transformer LLMs, its output variance exponentially grows with the model depth, which undesirably causes the derivative of the deep Transformer blocks to be an identity matrix, and therefore barely contributes to the training. To resolve this training pitfall, we propose LayerNorm Scaling (LNS), which scales the variance of output of the layer normalization inversely by the square root of its depth. This simple modification mitigates the output variance explosion of deeper Transformer layers, improving their contribution. Across a wide range of model sizes (130M to 7B), our experiments show that LNS consistently outperforms previous normalization and scaling techniques in enhancing LLM pre-training performance. Moreover, this improvement seamlessly carries over to supervised fine-tuning. All these gains can be attributed to the fact that LayerNorm Scaling enables deeper layers to contribute more effectively during training. Our code is available at \href{https://github.com/lmsdss/LayerNorm-Scaling}{LayerNorm-Scaling}.
Authors: Han-Dong Lim, Donghwan Lee
Abstract: This paper analyzes multi-step temporal difference (TD)-learning algorithms within the ``deadly triad'' scenario, characterized by linear function approximation, off-policy learning, and bootstrapping. In particular, we prove that $n$-step TD-learning algorithms converge to a solution as the sampling horizon $n$ increases sufficiently. The paper is divided into two parts. In the first part, we comprehensively examine the fundamental properties of their model-based deterministic counterparts, including projected value iteration, gradient descent algorithms, which can be viewed as prototype deterministic algorithms whose analysis plays a pivotal role in understanding and developing their model-free reinforcement learning counterparts. In particular, we prove that these algorithms converge to meaningful solutions when $n$ is sufficiently large. Based on these findings, in the second part, two $n$-step TD-learning algorithms are proposed and analyzed, which can be seen as the model-free reinforcement learning counterparts of the model-based deterministic algorithms.
Authors: Liad Erez, Tomer Koren
Abstract: We study the problem of contextual combinatorial semi-bandits, where input contexts are mapped into subsets of size $m$ of a collection of $K$ possible actions. In each round, the learner observes the realized reward of the predicted actions. Motivated by prototypical applications of contextual bandits, we focus on the $s$-sparse regime where we assume that the sum of rewards is bounded by some value $s\ll K$. For example, in recommendation systems the number of products purchased by any customer is significantly smaller than the total number of available products. Our main result is for the $(\epsilon,\delta)$-PAC variant of the problem for which we design an algorithm that returns an $\epsilon$-optimal policy with high probability using a sample complexity of $\tilde{O}((poly(K/m)+sm/\epsilon^2) \log(|\Pi|/\delta))$ where $\Pi$ is the underlying (finite) class and $s$ is the sparsity parameter. This bound improves upon known bounds for combinatorial semi-bandits whenever $s\ll K$, and in the regime where $s=O(1)$, the leading term is independent of $K$. Our algorithm is also computationally efficient given access to an ERM oracle for $\Pi$. Our framework generalizes the list multiclass classification problem with bandit feedback, which can be seen as a special case with binary reward vectors. In the special case of single-label classification corresponding to $s=m=1$, we prove an $O((K^7+1/\epsilon^2)\log(|H|/\delta))$ sample complexity bound, which improves upon recent results in this scenario. Additionally, we consider the regret minimization setting where data can be generated adversarially, and establish a regret bound of $\tilde O(|\Pi|+\sqrt{smT\log |\Pi|})$, extending the result of Erez et al. (2024) who consider the simpler single label classification setting.
Authors: Guoxia Wang, Shuai Li, Congliang Chen, Jinle Zeng, Jiabin Yang, Dianhai Yu, Yanjun Ma, Li Shen
Abstract: Loss spikes remain a persistent obstacle in large-scale language model pretraining. While previous research has attempted to identify the root cause of loss spikes by investigating individual factors, we observe that, in practice, such spikes are typically triggered by the confluence of heterogeneous factors. Empirically, loss spikes may arise from a combination of data outliers, hardware or transient computational faults, numerical precision issues, and hyperparameter settings. Regardless of the underlying cause, these spikes manifest as unstable optimizer updates, as abnormal gradients contaminate both first- and second-moment states. In this paper, we propose a principled gradient-centric remedy: AdaGC, an adaptive per-tensor gradient clipping scheme that mitigates such contamination by bounding gradient norms relative to a tensor-wise exponential moving average of their historical clipped values. AdaGC is optimizer-agnostic, introduces negligible memory overhead, and reduces communication costs compared to GlobalGC, particularly in hybrid-parallel distributed training environments. Experiments on Llama-2 7B, Mixtral 8x1B, and ERNIE 10B-A1.4B demonstrate that AdaGC robustly eliminates training instabilities, consistently reducing spike scores to zero for all models and improving downstream accuracy over GlobalGC by 1.32%, 1.27%, and 2.48%, respectively. Furthermore, AdaGC seamlessly integrates with optimizers such as Muon and Lion, consistently yielding higher average accuracy and zero spike scores.
Authors: Halil Alperen Gozeten, M. Emrullah Ildiz, Xuechen Zhang, Mahdi Soltanolkotabi, Marco Mondelli, Samet Oymak
Abstract: Test-time training (TTT) methods explicitly update the weights of a model to adapt to the specific test instance, and they have found success in a variety of settings, including most recently language modeling and reasoning. To demystify this success, we investigate a gradient-based TTT algorithm for in-context learning, where we train a transformer model on the in-context demonstrations provided in the test prompt. Specifically, we provide a comprehensive theoretical characterization of linear transformers when the update rule is a single gradient step. Our theory (i) delineates the role of alignment between pretraining distribution and target task, (ii) demystifies how TTT can alleviate distribution shift, and (iii) quantifies the sample complexity of TTT including how it can significantly reduce the eventual sample size required for in-context learning. As our empirical contribution, we study the benefits of TTT for TabPFN, a tabular foundation model. In line with our theory, we demonstrate that TTT significantly reduces the required sample size for tabular classification (3 to 5 times fewer) unlocking substantial inference efficiency with a negligible training cost.
Authors: Pentti Kanerva
Abstract: We model human and animal learning by computing with high-dimensional vectors (H = 10,000 for example). The architecture resembles traditional (von Neumann) computing with numbers, but the instructions refer to vectors and operate on them in superposition. The architecture includes a high-capacity memory for vectors, analogue of the random-access memory (RAM) for numbers. The model's ability to learn from data reminds us of deep learning, but with an architecture closer to biology. The architecture agrees with an idea from psychology that human memory and learning involve a short-term working memory and a long-term data store. Neuroscience provides us with a model of the long-term memory, namely, the cortex of the cerebellum. With roots in psychology, biology, and traditional computing, a theory of computing with vectors can help us understand how brains compute. Application to learning by robots seems inevitable, but there is likely to be more, including language. Ultimately we want to compute with no more material and energy than used by brains. To that end, we need a mathematical theory that agrees with psychology and biology, and is suitable for nanotechnology. We also need to exercise the theory in large-scale experiments. Computing with vectors is described here in terms familiar to us from traditional computing with numbers.
Authors: Siqi Wang, Aoming Liu, Bryan A. Plummer
Abstract: Methods addressing Learning with Noisy Labels (LNL) and multi-source Domain Generalization (DG) use training techniques to improve downstream task performance in the presence of label noise or domain shifts, respectively. Prior work often explores these tasks in isolation, and the limited work that does investigate their intersection, which we refer to as Noise-Aware Generalization (NAG), only benchmarks existing methods without also proposing an approach to reduce its effect. We find that this is likely due, in part, to the new challenges that arise when exploring NAG, which does not appear in LNL or DG alone. For example, we show that the effectiveness of DG methods is compromised in the presence of label noise, making them largely ineffective. Similarly, LNL methods often overfit to easy-to-learn domains as they confuse domain shifts for label noise. Instead, we propose Domain Labels for Noise Detection (DL4ND), the first direct method developed for NAG which uses our observation that noisy samples that may appear indistinguishable within a single domain often show greater variation when compared across domains. We find DL4ND outperforms DG and LNL methods, including their combinations, even when simplifying the NAG challenge by using domain labels to isolate domain shifts from noise. Performance gains up to 12.5% over seven diverse datasets with three noise types demonstrates DL4ND's ability to generalize to a wide variety of settings.
Authors: Jialin Chen, Haolan Zuo, Haoyu Peter Wang, Siqi Miao, Pan Li, Rex Ying
Abstract: Recent advancements in large-scale pre-training have shown the potential to learn generalizable representations for downstream tasks. In the graph domain, however, capturing and transferring structural information across different graph domains remains challenging, primarily due to the inherent differences in graph topological patterns across various contexts. For example, a social network's structure is fundamentally different from that of a product co-purchase graph. Additionally, most existing models struggle to capture the rich topological complexity of graph structures, leading to inadequate exploration of the graph embedding space. To address these challenges, we propose GFSE, a universal pre-trained graph encoder designed to capture transferable structural patterns across diverse domains such as the web graph, social networks, and citation networks. GFSE is the first cross-domain graph structural encoder pre-trained with multiple self-supervised learning objectives. Built on a Graph Transformer, GFSE incorporates attention mechanisms informed by graph structural information, enabling it to encode intricate multi-level and fine-grained topological features within complex graph structures. The pre-trained GFSE produces generic and theoretically expressive positional and structural encoding for graphs, which can be seamlessly integrated with various downstream graph feature encoders, including graph neural networks for vectorized features and Large Language Models (LLMs) for text-attributed graphs. Comprehensive experiments on synthetic and real-world datasets demonstrate GFSE's capability to significantly enhance the model's performance while requiring substantially less task-specific fine-tuning.
Authors: Hao Xu, Xiangru Jian, Xinjian Zhao, Wei Pang, Chao Zhang, Suyuchen Wang, Qixin Zhang, Zhengyuan Dong, Joao Monteiro, Bang Liu, Qiuzhuang Sun, Tianshu Yu
Abstract: This paper introduces GraphOmni, a comprehensive benchmark designed to evaluate the reasoning capabilities of LLMs on graph-theoretic tasks articulated in natural language. GraphOmni encompasses diverse graph types, serialization formats, and prompting schemes, significantly exceeding prior efforts in both scope and depth. Through extensive systematic evaluation, we identify critical interactions among these dimensions, demonstrating their substantial impact on model performance. Our experiments reveal that state-of-the-art models like Claude-3.5 and o4-mini consistently outperform other models, yet even these leading models exhibit substantial room for improvement. Performance variability is evident depending on the specific combinations of factors we considered, underscoring the necessity of comprehensive evaluations across these interconnected dimensions. Additionally, we observe distinct impacts of serialization and prompting strategies between open-source and closed-source models, encouraging the development of tailored approaches. Motivated by the findings, we also propose a reinforcement learning-inspired framework that adaptively selects the optimal factors influencing LLM reasoning capabilities. This flexible and extendable benchmark not only deepens our understanding of LLM performance on structured tasks but also provides a robust foundation for advancing research in LLM-based graph reasoning. The code and datasets are available at https://github.com/GAI-Community/GraphOmni.
Authors: Simone Papicchio, Simone Rossi, Luca Cagliero, Paolo Papotti
Abstract: While Large Language Models (LLMs) have advanced the state-of-the-art in Text-to-SQL, robust reasoning in complex, multi-table environments remains a bottleneck for parameter-efficient models. This paper presents a systematic empirical study on injecting reasoning capabilities into Text-to-SQL through the lens of Reinforcement Learning with Verifiable Rewards (RLVR). We uncover a critical interplay between reward density, advantage scaling, and model capacity. Our analysis yields four primary insights. First, we propose a novel execution-guided dense reward function that significantly outperforms binary signals and existing state-of-the-art rewards by providing granular feedback at the instance level. Second, we analyze the mechanics of advantage calculation, demonstrating that while large models thrive on sparse signals with aggressive advantage scaling, smaller models require dense rewards and conservative scaling to improve Text-to-SQL performance. Third, we evaluate the impact of cold start, showing that distillation does not always improve RLVR performance and that supervised, fine-tuned models are prone to distributional mimicry. Fourth, we map the Pareto frontier of training efficiency, providing insights for optimizing Text-to-SQL reasoning under computational constraints. Our findings culminate in the Think2SQL family: our 4B-parameter model demonstrates reasoning capabilities competitive with state-of-the-art models such as o3. We release our models, datasets, and code to create a blueprint for RLVR optimization in Text-to-SQL at https://anonymous.4open.science/r/Think2SQL-3B7F.
Authors: Ming Xu, Jinrong Xiang, Zilong Xie, Xiangfu Meng
Abstract: Existing learning-to-rank methods for road networks often fail to incorporate origin-destination (OD) flows and route information, limiting their ability to model long-range spatial dependencies. To address this gap, we propose HetGL2R, a heterogeneous graph learning framework for ranking road-segment importance. HetGL2R builds a tripartite graph that unifies OD flows, routes, and network topology, and further introduces attribute-guided graphs that elevate node attributes into explicit nodes to model functional similarity. A heterogeneous joint random walk algorithm (HetGWalk) jointly samples both graph types to generate context-rich node sequences. These sequences are encoded using a Transformer to learn embeddings that capture long-range structural dependencies induced by OD flows and route configurations, as well as functional associations derived from attribute similarity. Finally, a listwise ranking strategy with a KL-divergence loss evaluates and ranks segment importance. Experiments on three SUMO-generated simulated networks of different scales show that, against state-of-the-art methods, HetGL2R achieves average improvements of approximately 7.52%, 4.40% and 3.57% in ranking performance.
Authors: Siddharth Chandak
Abstract: Two-time-scale stochastic approximation (SA) is an algorithm with coupled iterations which has found broad applications in reinforcement learning, optimization and game control. In this work, we derive mean squared error bounds for non-linear two-time-scale iterations with contractive mappings. In the setting where both stepsizes are order $\Theta(1/k)$, commonly referred to as single time-scale SA with multiple coupled sequences, we obtain the first $O(1/k)$ rate without imposing additional smoothness assumptions. In the setting with true time-scale separation, the previous best bound was $O(1/k^{2/3})$. We improve this to $O(1/k^a)$ for any $a<1$ approaching the optimal $O(1/k)$ rate. The key step in our analysis involves rewriting the original iteration in terms of an averaged noise sequence whose variance decays sufficiently fast. Additionally, we use an induction-based approach to show that the iterates are bounded in expectation. Our results apply to Polyak averaging, as well as to algorithms from reinforcement learning, and optimization, including gradient descent-ascent and two-time-scale Lagrangian optimization.
Authors: Hongze Li, Zesheng Zhou, Zhenbiao Cao, Xinhui Li, Wei Chen, Xiaojin Zhang
Abstract: Traditional Federated Domain Generalization (FedDG) methods focus on learning domain-invariant features or adapting to unseen target domains, often overlooking the unique knowledge embedded within the source domain, especially in strictly isolated federated learning environments. Through experimentation, we discovered a counterintuitive phenomenon: features learned from a complete source domain have superior generalization capabilities compared to those learned directly from the target domain. This insight leads us to propose the Federated Source Domain Awareness Framework (FedSDAF), the first systematic approach to enhance FedDG by leveraging source domain-aware features. FedSDAF employs a dual-adapter architecture that decouples "local expertise" from "global generalization consensus." A Domain-Aware Adapter, retained locally, extracts and protects the unique discriminative knowledge of each source domain, while a Domain-Invariant Adapter, shared across clients, builds a robust global consensus. To enable knowledge exchange, we introduce a Bidirectional Knowledge Distillation mechanism that facilitates efficient dialogue between the adapters. Extensive experiments on four benchmark datasets (OfficeHome, PACS, VLCS, and DomainNet) show that FedSDAF significantly outperforms existing FedDG methods. The source code is available at https://github.com/pizzareapers/FedSDAF.
Authors: Chethan Krishnamurthy Ramanaik, Arjun Roy, Tobias Callies, Eirini Ntoutsi
Abstract: Adversarial robustness of deep autoencoders (AEs) has received less attention than that of discriminative models, although their compressed latent representations induce ill-conditioned mappings that can amplify small input perturbations and destabilize reconstructions. Existing white-box attacks for AEs, which optimize norm-bounded adversarial perturbations to maximize output damage, often stop at suboptimal attacks. We observe that this limitation stems from vanishing adversarial loss gradients during backpropagation through ill-conditioned layers, caused by near-zero singular values in their Jacobians. To address this issue, we introduce GRILL, a technique that locally restores gradient signals in ill-conditioned layers, enabling more effective norm-bounded attacks. Through extensive experiments across multiple AE architectures, considering both sample-specific and universal attacks under both standard and adaptive attack settings, we show that GRILL significantly increases attack effectiveness, leading to a more rigorous evaluation of AE robustness. Beyond AEs, we provide empirical evidence that modern multimodal architectures with encoder-decoder structures exhibit similar vulnerabilities under GRILL.
Authors: Juhani Kivim\"aki, Jakub Bia{\l}ek, Wojtek Kuberski, Jukka K. Nurminen
Abstract: Model monitoring is a critical component of the machine learning lifecycle, safeguarding against undetected drops in the model's performance after deployment. Traditionally, performance monitoring has required access to ground truth labels, which are not always readily available. This can result in unacceptable latency or render performance monitoring altogether impossible. Recently, methods designed to estimate the accuracy of classifier models without access to labels have shown promising results. However, there are various other metrics that might be more suitable for assessing model performance in many cases. Until now, none of these important metrics has received similar interest from the scientific community. In this work, we address this gap by presenting CBPE, a novel method that can estimate any binary classification metric defined using the confusion matrix. In particular, we choose four metrics from this large family: accuracy, precision, recall, and F$_1$, to demonstrate our method. CBPE treats the elements of the confusion matrix as random variables and leverages calibrated confidence scores of the model to estimate their distributions. The desired metric is then also treated as a random variable, whose full probability distribution can be derived from the estimated confusion matrix. CBPE is shown to produce estimates that come with strong theoretical guarantees and valid confidence intervals.
Authors: Shanda Li, Tanya Marwah, Junhong Shen, Weiwei Sun, Andrej Risteski, Yiming Yang, Ameet Talwalkar
Abstract: Partial differential equations (PDEs) are fundamental to modeling physical systems, yet solving them remains a complex challenge. Traditional numerical solvers rely on expert knowledge to implement and are computationally expensive, while neural-network-based solvers require large training datasets and often lack interpretability. In this work, we frame PDE solving as a code generation task and introduce CodePDE, the first inference framework for generating PDE solvers using large language models (LLMs). With CodePDE, we present a thorough evaluation on critical capacities of LLM for PDE solving: reasoning, debugging, self-refinement, and test-time scaling. CodePDE shows that, with advanced inference-time algorithms and scaling strategies, LLMs can achieve strong performance across a range of representative PDE problems. We also identify novel insights into LLM-driven solver generation, such as trade-offs between solver reliability and sophistication, design principles for LLM-powered PDE solving agents, and failure modes for LLM on hard tasks. These insights offer guidance for building more capable and reliable LLM-based scientific engines.
Authors: Lin Zhu, Yijun Bian, Lei You
Abstract: Ensuring fairness in machine learning models is critical, particularly in high-stakes domains where biased decisions can lead to serious societal consequences. Existing preprocessing approaches generally lack transparent mechanisms for identifying which features or instances are responsible for unfairness. This obscures the rationale behind data modifications. We introduce FairSHAP, a novel pre-processing framework that leverages Shapley value attribution to improve both individual and group fairness. FairSHAP identifies fairness-critical instances in the training data using an interpretable measure of feature importance, and systematically modifies them through instance-level matching across sensitive groups. This process reduces discriminative risk - an individual fairness metric - while preserving data integrity and model accuracy. We demonstrate that FairSHAP significantly improves demographic parity and equality of opportunity across diverse tabular datasets, achieving fairness gains with minimal data perturbation and, in some cases, improved predictive performance. As a model-agnostic and transparent method, FairSHAP integrates seamlessly into existing machine learning pipelines and provides actionable insights into the sources of bias.Our code is on https://github.com/ZhuMuMu0216/FairSHAP.
Authors: Om Roy, Yashar Moshfeghi, Keith Smith
Abstract: Graph neural networks have re-defined how we model and predict on network data but there lacks a consensus on choosing the correct underlying graph structure on which to model signals. CoVariance Neural Networks (VNN) address this issue by using the sample covariance matrix as a Graph Shift Operator (GSO). Here, we improve on the performance of VNNs by constructing a Density Matrix where we consider the sample Covariance matrix as a quasi-Hamiltonian of the system in the space of random variables. Crucially, using this density matrix as the GSO allows components of the data to be extracted at different scales, allowing enhanced discriminability and performance. We show that this approach allows explicit control of the stability-discriminability trade-off of the network, provides enhanced robustness to noise compared to VNNs, and outperforms them in useful real-life applications where the underlying covariance matrix is informative. In particular, we show that our model can achieve strong performance in subject-independent Brain Computer Interface EEG motor imagery classification, outperforming EEGnet while being faster. This shows how covariance density neural networks provide a basis for the notoriously difficult task of transferability of BCIs when evaluated on unseen individuals.
Authors: Shudi Weng, Chao Ren, Ming Xiao, Mikael Skoglund
Abstract: Federated learning (FL) commonly involves clients with diverse communication and computational capabilities. Such heterogeneity can significantly distort the optimization dynamics and lead to objective inconsistency, where the global model converges to an incorrect stationary point potentially far from the pursued optimum. Despite its critical impact, the joint effect of communication and computation heterogeneity has remained largely unexplored, due to the intrinsic complexity of their interaction. In this paper, we reveal the fundamentally distinct mechanisms through which heterogeneous communication and computation drive inconsistency in FL. To the best of our knowledge, this is the first unified theoretical analysis of general heterogeneous FL, offering a principled understanding of how these two forms of heterogeneity jointly distort the optimization trajectory under arbitrary choices of local solvers. Motivated by these insights, we propose Federated Heterogeneity-Aware Client Sampling, FedACS, a universal method to eliminate all types of objective inconsistency. We theoretically prove that FedACS converges to the correct optimum at a rate of $O(1/\sqrt{R})$, even in dynamic heterogeneous environments. Extensive experiments across multiple datasets show that FedACS outperforms state-of-the-art and category-specific baselines by 4.3%-36%, while reducing communication costs by 22%-89% and computation loads by 14%-105%, respectively.
Authors: Rafa{\l} Karczewski, Markus Heinonen, Alison Pouplin, S{\o}ren Hauberg, Vikas Garg
Abstract: We present a novel geometric perspective on the latent space of diffusion models. We first show that the standard pullback approach, utilizing the deterministic probability flow ODE decoder, is fundamentally flawed. It provably forces geodesics to decode as straight segments in data space, effectively ignoring any intrinsic data geometry beyond the ambient Euclidean space. Complementing this view, diffusion also admits a stochastic decoder via the reverse SDE, which enables an information geometric treatment with the Fisher-Rao metric. However, a choice of $x_T$ as the latent representation collapses this metric due to memorylessness. We address this by introducing a latent spacetime $z=(x_t,t)$ that indexes the family of denoising distributions $p(x_0 | x_t)$ across all noise scales, yielding a nontrivial geometric structure. We prove these distributions form an exponential family and derive simulation-free estimators for curve lengths, enabling efficient geodesic computation. The resulting structure induces a principled Diffusion Edit Distance, where geodesics trace minimal sequences of noise and denoise edits between data. We also demonstrate benefits for transition path sampling in molecular systems, including constrained variants such as low-variance transitions and region avoidance. Code is available at: https://github.com/rafalkarczewski/spacetime-geometry.
URLs: https://github.com/rafalkarczewski/spacetime-geometry.
Authors: Andrea Zerio, Maya Bechler-Speicher, Maor Huri, Marie Vibeke Vestergaard, Ran Gilad-Bachrach, Tine Jess, Samir Bhatt, Aleksejs Sazonovs
Abstract: Real-world temporal data often consists of multiple signal types recorded at irregular, asynchronous intervals. For instance, in the medical domain, different types of blood tests can be measured at different times and frequencies, resulting in fragmented and unevenly scattered temporal data. Similar issues of irregular sampling occur in other domains, such as the monitoring of large systems using event log files. Effectively learning from such data requires handling sets of temporal sparse and heterogeneous signals. In this work, we propose Super Mixing Additive Networks (SuperMAN), a novel and interpretable-by-design framework for learning directly from such heterogeneous signals, by modeling them as sets of implicit graphs. SuperMAN provides diverse interpretability capabilities, including node-level, graph-level, and subset-level importance, and enables practitioners to trade finer-grained interpretability for greater expressivity when domain priors are available. SuperMAN achieves state-of-the-art performance in real-world high-stakes tasks, including predicting Crohn's disease onset and hospital length of stay from routine blood test measurements and detecting fake news. Furthermore, we demonstrate how SuperMAN's interpretability properties assist in revealing disease development phase transitions and provide crucial insights in the healthcare domain.
Authors: Yaoyu Zhu, Di Huang, Hanqi Lyu, Xiaoyun Zhang, Chongxiao Li, Wenxuan Shi, Yutong Wu, Jianan Mu, Jinghua Wang, Yang Zhao, Pengwei Jin, Shuyao Cheng, Shengwen Liang, Xishan Zhang, Rui Zhang, Zidong Du, Qi Guo, Xing Hu, Yunji Chen
Abstract: Large language models (LLMs) trained via reinforcement learning with verifiable reward (RLVR) have achieved breakthroughs on tasks with explicit, automatable verification, such as software programming and mathematical problems. Extending RLVR to electronic design automation (EDA), especially automatically generating hardware description languages (HDLs) like Verilog from natural-language (NL) specifications, however, poses three key challenges: the lack of automated and accurate verification environments, the scarcity of high-quality NL-code pairs, and the prohibitive computation cost of RLVR. To this end, we introduce CodeV-R1, an RLVR framework for training Verilog generation LLMs. First, we develop a rule-based testbench generator that performs robust equivalence checking against golden references. Second, we propose a round-trip data synthesis method that pairs open-source Verilog snippets with LLM-generated NL descriptions, verifies code-NL-code consistency via the generated testbench, and filters out inequivalent examples to yield a high-quality dataset. Third, we employ a two-stage "distill-then-RL" training pipeline: distillation for the cold start of reasoning abilities, followed by adaptive DAPO, our novel RLVR algorithm that can reduce training cost by adaptively adjusting sampling rate. The resulting model, CodeV-R1-7B, achieves 68.6% and 72.9% pass@1 on VerilogEval v2 and RTLLM v1.1, respectively, surpassing prior state-of-the-art by 12~20%, while even exceeding the performance of 671B DeepSeek-R1 on RTLLM. We have released our model, training code, and dataset to facilitate research in EDA and LLM communities.
Authors: Jun Wu, Patrick Huang, Jiangtao Wen, Yuxing Han
Abstract: Despite rapid progress in large language models (LLMs), the statistical structure of their weights, activations, and gradients-and its implications for initialization, training dynamics, and efficiency-remains largely unexplored. We empirically show that these quantities in LLMs are well modeled by generalized Gaussian (GG) distributions, and introduce a unified, end-to-end optimization framework grounded in this observation. Our contributions are threefold: (1) a GG-based initialization that aligns with trained model statistics, accelerating convergence and improving accuracy; (2) ACT, a progressive activation-constrained training method that reduces redundancy and propagation overhead; and (3) GCT, a gradient-constrained training algorithm that substantially lowers communication cost in distributed training. Experiments across diverse architectures demonstrate consistently smaller, faster models with minimal communication overhead that match or surpass standard baselines. By anchoring LLM optimization in principled statistical modeling, this work advances efficient, scalable, and hardware-aware AI systems.
Authors: Jiaheng Dong, Hong Jia, Soumyajit Chatterjee, Abhirup Ghosh, James Bailey, Ting Dang
Abstract: Speech Foundation Models encounter significant performance degradation when deployed in real-world scenarios involving acoustic domain shifts, such as background noise and speaker accents. Test-time adaptation (TTA) has recently emerged as a viable strategy to address such domain shifts at inference time without requiring access to source data or labels. However, existing TTA approaches, particularly those relying on backpropagation, are memory-intensive, limiting their applicability in speech tasks and resource-constrained settings. Although backpropagation-free methods offer improved efficiency, existing ones exhibit poor accuracy. This is because they are predominantly developed for vision tasks, which fundamentally differ from speech task formulations, noise characteristics, and model architecture, posing unique transferability challenges. In this paper, we introduce E-BATS, the first Efficient BAckpropagation-free TTA framework designed explicitly for speech foundation models. E-BATS achieves a balance between adaptation effectiveness and memory efficiency through three key components: (i) lightweight prompt adaptation for a forward-pass-based feature alignment, (ii) a multi-scale loss to capture both global (utterance-level) and local distribution shifts (token-level) and (iii) a test-time exponential moving average mechanism for stable adaptation across utterances. Experiments conducted on four noisy speech datasets spanning sixteen acoustic conditions demonstrate consistent improvements, with 4.1%-13.5% accuracy gains over backpropagation-free baselines and 2.0-6.4 times GPU memory savings compared to backpropagation-based methods. By enabling scalable and robust adaptation under acoustic variability, this work paves the way for developing more efficient adaptation approaches for practical speech processing systems in real-world environments.
Authors: Giacomo Baldan, Qiang Liu, Alberto Guardone, Nils Thuerey
Abstract: Physics-constrained generative modeling aims to produce high-dimensional samples that are both physically consistent and distributionally accurate, a task that remains challenging due to often conflicting optimization objectives. Recent advances in flow matching and diffusion models have enabled efficient generative modeling, but integrating physical constraints often degrades generative fidelity or requires costly inference-time corrections. Our work is the first to recognize the trade-off between distributional and physical accuracy. Based on the insight of inherently conflicting objectives, we introduce Physics-Based Flow Matching (PBFM) a method that enforces physical constraints at training time using conflict-free gradient updates and unrolling to mitigate Jensen's gap. Our approach avoids manual loss balancing and enables simultaneous optimization of generative and physical objectives. As a consequence, physics constraints do not impede inference performance. We benchmark our method across three representative PDE benchmarks. PBFM achieves a Pareto-optimal trade-off, competitive inference speed, and generalizes to a wide range of physics-constrained generative tasks, providing a practical tool for scientific machine learning. Code and datasets available at https://github.com/tum-pbs/PBFM.
Authors: Thomas Marwitz, Alexander Colsmann, Ben Breitung, Christoph Brabec, Christoph Kirchlechner, Eva Blasco, Gabriel Cadilha Marques, Horst Hahn, Michael Hirtz, Pavel A. Levkin, Yolita M. Eggeler, Tobias Schl\"oder, Pascal Friederich
Abstract: Due to an exponential increase in published research articles, it is impossible for individual scientists to read all publications, even within their own research field. In this work, we investigate the use of large language models (LLMs) for the purpose of extracting the main concepts and semantic information from scientific abstracts in the domain of materials science to find links that were not noticed by humans and thus to suggest inspiring near/mid-term future research directions. We show that LLMs can extract concepts more efficiently than automated keyword extraction methods to build a concept graph as an abstraction of the scientific literature. A machine learning model is trained to predict emerging combinations of concepts, i.e. new research ideas, based on historical data. We demonstrate that integrating semantic concept information leads to an increased prediction performance. The applicability of our model is demonstrated in qualitative interviews with domain experts based on individualized model suggestions. We show that the model can inspire materials scientists in their creative thinking process by predicting innovative combinations of topics that have not yet been investigated.
Authors: Geng Zhang, Yuxuan Han, Yuxuan Lou, Yiqi Zhang, Wangbo Zhao, Yang You
Abstract: Mixture-of-Experts (MoE) enables efficient scaling of large language models by activating only a subset of experts per input token. However, deploying MoE-based models incurs significant memory overhead due to the need to retain all experts in memory. While structured pruning is promising to reduce memory costs, existing methods often show suboptimal performance and unstable degradation in three dimensions: model architectures, calibration data sources, and calibration sample sizes. This paper proposes Mixture-of-Novices-and-Experts (MoNE), a novel expert pruning method that replaces redundant experts with lightweight novices to achieve effective and robust model compression. MoNE evaluates expert redundancy based on two metrics: access frequency and output variance. Experts exhibiting low usage and stable outputs are pruned and replaced with lightweight novices-unbiased estimations of their original outputs-minimizing performance degradation. Extensive experiments demonstrate that MoNE consistently outperforms baseline methods with minimal accuracy degradation across the three dimensions, confirming its effectiveness and robustness. Notably, it outperforms baselines by up to 2.72 for the average zero shot accuracy across nine downstream tasks under 25% pruning ratio, with only 0.14 performance drop for Qwen2-57B-A14B. The code is available at https://github.com/zxgx/mode-pd.
Authors: Dalia Rodr\'iguez-Salas
Abstract: Symbolic Branch Networks (SBNs) are neural models whose architecture is inherited directly from an ensemble of decision trees. Each root-to-parent-of-leaf decision path is mapped to a hidden neuron, and the matrices $W_{1}$ (feature-to-branch) and $W_{2}$ (branch-to-class) encode the symbolic structure of the ensemble. Because these matrices originate from the trees, SBNs preserve transparent feature relevance and branch-level semantics while enabling gradient-based learning. The primary contribution of this work is SBN, a semi-symbolic variant that preserves branch semantics by keeping $W_{2}$ fixed, while allowing $W_{1}$ to be refined through learning. This controlled relaxation improves predictive accuracy without altering the underlying symbolic structure. Across 28 multiclass tabular datasets from the OpenML CC-18 benchmark, SBN consistently matches or surpasses XGBoost while retaining human-interpretable branch attributions. We also analyze SBN*, a fully symbolic variant in which both $W_{1}$ and $W_{2}$ are frozen and only calibration layers are trained. Despite having no trainable symbolic parameters, SBN* achieves competitive performance on many benchmarks, highlighting the strength of tree-derived symbolic routing as an inductive bias. Overall, these results show that symbolic structure and neural optimization can be combined to achieve strong performance while maintaining stable and interpretable internal representations.
Authors: Tim Beyer, Yan Scholten, Leo Schwinn, Stephan G\"unnemann
Abstract: To guarantee safe and robust deployment of large language models (LLMs) at scale, it is critical to accurately assess their adversarial robustness. Existing adversarial attacks typically target harmful responses in single-point greedy generations, overlooking the inherently stochastic nature of LLMs and overestimating robustness. We show that for the goal of eliciting harmful responses, repeated sampling of model outputs during the attack complements prompt optimization and serves as a strong and efficient attack vector. By casting attacks as a resource allocation problem between optimization and sampling, we empirically determine compute-optimal trade-offs and show that integrating sampling into existing attacks boosts success rates by up to 37\% and improves efficiency by up to two orders of magnitude. We further analyze how distributions of output harmfulness evolve during an adversarial attack, discovering that many common optimization strategies have little effect on output harmfulness. Finally, we introduce a label-free proof-of-concept objective based on entropy maximization, demonstrating how our sampling-aware perspective enables new optimization targets. Overall, our findings establish the importance of sampling in attacks to accurately assess and strengthen LLM safety at scale.
Authors: Seonghyun Park, Kiyoung Seong, Soojung Yang, Rafael G\'omez-Bombarelli, Sungsoo Ahn
Abstract: Molecular dynamics is crucial for understanding molecular systems but its applicability is often limited by the vast timescales of rare events like protein folding. Enhanced sampling techniques overcome this by accelerating the simulation along key reaction pathways, which are defined by collective variables (CVs). However, identifying effective CVs that capture the slow, macroscopic dynamics of a system remains a major bottleneck. This work proposes a novel framework coined BioEmu-CV that learns these essential CVs automatically from BioEmu, a recently proposed foundation model for generating protein equilibrium samples. In particular, we re-purpose BioEmu to learn time-lagged generation conditioned on the learned CV, i.e., predict the distribution of molecular states after a certain amount of time. This training process promotes the CV to encode only the slow, long-term information while disregarding fast, random fluctuations. We validate our learned CV on fast-folding proteins with two key applications: (1) estimating free energy differences using on-the-fly probability enhanced sampling and (2) sampling transition paths with steered molecular dynamics. Our empirical study also serves as a new systematic and comprehensive benchmark for MLCVs on fast-folding proteins larger than Alanine Dipeptide.
Authors: Shiyu Chen, Cencheng Shen, Youngser Park, Carey E. Priebe
Abstract: Graph neural networks (GNNs) have emerged as a powerful framework for a wide range of node-level graph learning tasks. However, their performance typically depends on random or minimally informed initial feature representations, where poor initialization can lead to slower convergence and increased training instability. In this paper, we address this limitation by leveraging a statistically grounded one-hot graph encoder embedding (GEE) as a high-quality, structure-aware initialization for node features. Integrating GEE into standard GNNs yields the GEE-powered GNN (GG) framework. Across extensive simulations and real-world benchmarks, GG provides consistent and substantial performance gains in both unsupervised and supervised settings. For node classification, we further introduce GG-C, which concatenates the outputs of GG and GEE and outperforms competing methods, achieving roughly 10-50% accuracy improvements across most datasets. These results demonstrate the importance of principled, structure-aware initialization for improving the efficiency, stability, and overall performance of graph neural network architecture, enabling models to better exploit graph topology from the outset.
Authors: Haris Khan, Sadia Asif, Shumaila Asif
Abstract: In real-world machine learning deployments, models must be continually updated, composed, and when required, selectively undone. However, existing approaches to model merging and continual learning often suffer from task interference, catastrophic forgetting, or lack of reversibility. We propose Modular Delta Merging with Orthogonal Constraints (MDM-OC), a novel framework that enables scalable, interference-free, and reversible composition of fine-tuned models. Each task-specific model is encoded as a delta from a shared base and projected into an orthogonal subspace to eliminate conflict. These projected deltas are then merged via gradient-based optimization to form a unified model that retains performance across tasks. Our approach supports continual integration of new models, structured unmerging for compliance such as GDPR requirements, and model stability via elastic weight consolidation and synthetic replay. Extensive experiments on vision and natural language processing benchmarks demonstrate that MDM-OC outperforms prior baselines in accuracy, backward transfer, and unmerge fidelity, while remaining memory-efficient and computationally tractable. This framework offers a principled solution for modular and compliant AI system design.
Authors: Guojiang Zhao, Zixiang Lu, Yutang Ge, Sihang Li, Zheng Cheng, Haitao Lin, Lirong Wu, Hanchen Xia, Hengxing Cai, Wentao Guo, Hongshuai Wang, Mingjun Xu, Siyu Zhu, Guolin Ke, Linfeng Zhang, Zhifeng Gao
Abstract: Large Language Models (LLMs) have shown impressive performance across various domains, but their ability to perform molecular reasoning remains underexplored. Existing methods mostly rely on general-purpose prompting, which lacks domain-specific molecular semantics, or fine-tuning, which faces challenges in interpretability and reasoning depth, often leading to structural and textual hallucinations. To address these issues, we introduce MolReasoner, a two-stage framework that transitions LLMs from memorization to high-fidelity chemical reasoning. In the Mol-SFT stage, knowledge-enhanced Chain-of-Thought (CoT) data provides a strong foundation, while the Mol-RL stage refines reasoning using a novel, task-adaptive reward system to mitigate hallucinations. Extensive evaluations demonstrate that MolReasoner significantly outperforms a wide range of strong baselines in both molecule generation and captioning tasks. Further analyses highlight the framework's synergistic design and its ability to produce more interpretable outputs. Our work presents a principled and effective new approach for advancing high-fidelity molecular reasoning.
Authors: Francesco Leonardi, Markus Orsi, Jean-Louis Reymond, Kaspar Riesen
Abstract: Graph Edit Distance (GED) is defined as the minimum cost transformation of one graph into another and is a widely adopted metric for measuring the dissimilarity between graphs. The major problem of GED is that its computation is NP-hard, which has in turn led to the development of various approximation methods, including approaches based on neural networks (NN). However, most NN methods assume a unit cost for edit operations -- a restrictive and often unrealistic simplification, since topological and functional distances rarely coincide in real-world data. In this paper, we propose a fully end-to-end Graph Neural Network framework for learning the edit costs for GED, at a fine-grained level, aligning topological and task-specific similarity. Our method combines an unsupervised self-organizing mechanism for GED approximation with a Generalized Additive Model that flexibly learns contextualized edit costs. Experiments demonstrate that our approach overcomes the limitations of non-end-to-end methods, yielding directly interpretable graph matchings, uncovering meaningful structures in complex graphs, and showing strong applicability to domains such as molecular analysis.
Authors: Linghao Zhu, Yiran Guan, Dingkang Liang, Jianzhong Ju, Zhenbo Luo, Bin Qin, Jian Luan, Yuliang Liu, Xiang Bai
Abstract: Reinforcement learning (RL) has emerged as an effective post-training paradigm for enhancing the reasoning capabilities of multimodal large language model (MLLM). However, current RL pipelines often suffer from training inefficiencies caused by two underexplored issues: Advantage Collapsing, where most advantages in a batch concentrate near zero, and Rollout Silencing, where the proportion of rollouts contributing non-zero gradients diminishes over time. These issues lead to suboptimal gradient updates and hinder long-term learning efficiency. To address these issues, we propose Shuffle-R1, a simple yet principled framework that improves RL fine-tuning efficiency by dynamically restructuring trajectory sampling and batch composition. It introduces (1) Pairwise Trajectory Sampling, which selects high-contrast trajectories with large advantages to improve gradient signal quality, and (2) Advantage-based Trajectory Shuffle, which increases exposure of valuable rollouts through informed batch reshuffling. Experiments across multiple reasoning benchmarks show that our framework consistently outperforms strong RL baselines with minimal overhead. These results highlight the importance of data-centric adaptations for more efficient RL training in MLLM.
Authors: Mateusz Praski, Jakub Adamczyk, Wojciech Czech
Abstract: Pretrained neural networks have attracted significant interest in chemistry and small molecule drug design. Embeddings from these models are widely used for molecular property prediction, virtual screening, and small data learning in molecular chemistry. This study presents the most extensive comparison of such models to date, evaluating 25 models across 25 datasets. Under a fair comparison framework, we assess models spanning various modalities, architectures, and pretraining strategies. Using a dedicated hierarchical Bayesian statistical testing model, we arrive at a surprising result: nearly all neural models show negligible or no improvement over the baseline ECFP molecular fingerprint. Only the CLAMP model, which is also based on molecular fingerprints, performs statistically significantly better than the alternatives. These findings raise concerns about the evaluation rigor in existing studies. We discuss potential causes, propose solutions, and offer practical recommendations.
Authors: Jihyun Lim, Junhyuk Jo, Chanhyeok Ko, Young Min Go, Jimin Hwa, Sunwoo Lee
Abstract: Most parallel neural network training methods assume homogeneous computing resources. For example, synchronous data-parallel SGD suffers from significant synchronization overhead under heterogeneous workloads, often forcing practitioners to rely only on the fastest devices (e.g., GPUs). In this work, we study local SGD for efficient parallel training on heterogeneous systems. We show that intentionally introducing bias in data sampling and model aggregation can effectively harmonize slower CPUs with faster GPUs. Our extensive empirical results demonstrate that a carefully controlled bias significantly accelerates local SGD while achieving comparable or even higher accuracy than synchronous SGD under the same epoch budget. For instance, our method trains ResNet20 on CIFAR-10 with 2 CPUs and 8 GPUs up to 32x faster than synchronous SGD, with nearly identical accuracy. These results provide practical insights into how to flexibly utilize diverse compute resources for deep learning.
Authors: Valter Sch\"utz, Han Wu, Reza Rezvan, Linus Aronsson, Morteza Haghir Chehreghani
Abstract: In many real-world scenarios, acquiring all features of a data instance can be expensive or impractical due to monetary cost, latency, or privacy concerns. Active Feature Acquisition (AFA) addresses this challenge by dynamically selecting a subset of informative features for each data instance, trading predictive performance against acquisition cost. While numerous methods have been proposed for AFA, ranging from myopic information-theoretic strategies to non-myopic reinforcement learning approaches, fair and systematic evaluation of these methods has been hindered by a lack of standardized benchmarks. In this paper, we introduce AFABench, the first benchmark framework for AFA. Our benchmark includes a diverse set of synthetic and real-world datasets, supports a wide range of acquisition policies, and provides a modular design that enables easy integration of new methods and tasks. We implement and evaluate representative algorithms from all major categories, including static, myopic, and reinforcement learning-based approaches. To test the lookahead capabilities of AFA policies, we introduce a novel synthetic dataset, CUBE-NM, designed to expose the limitations of myopic selection. Our results highlight key trade-offs between different AFA strategies and provide actionable insights for future research. The benchmark code is available at: https://github.com/Linusaronsson/AFA-Benchmark.
Authors: Bahareh Tolooshams, Ailsa Shen, Anima Anandkumar
Abstract: We introduce sparse autoencoder neural operators (SAE-NOs), a new class of sparse autoencoders that operate directly in infinite-dimensional function spaces. We generalize the linear representation hypothesis to a functional representation hypothesis, enabling concept learning beyond vector-valued representations. Unlike standard SAEs that employ multi-layer perceptrons (SAE-MLP) to each concept with a scalar activation, we introduce and formalize sparse autoencoder neural operators (SAE-NOs), which extend vector-valued representations to functional ones. We instantiate this framework as SAE Fourier neural operators (SAE-FNOs), parameterizing concepts as integral operators in the Fourier domain. We show that this functional parameterization fundamentally shapes learned concepts, leading to improved stability with respect to sparsity level, robustness to distribution shifts, and generalization across discretizations. We show that SAE-FNO is more efficient in concept utilization across data population and more effective in extracting localized patterns from data. We show that convolutional SAEs (SAE-CNNs) do not generalize their sparse representations to unseen input resolutions, whereas SAE-FNOs operate across resolutions and reliably recover the underlying representations. Our results demonstrate that moving from fixed-dimensional to functional representations extends sparse autoencoders from detectors of concept presence to models that capture the underlying structure of the data, highlighting parameterization as a central driver of interpretability and generalization.
Authors: Minqi Jiang, Andrei Lupu, Yoram Bachrach
Abstract: Progress in many task domains emerges from repeated revisions to previous solution attempts. Training agents that can reliably self-improve over such sequences at inference-time is a natural target for reinforcement learning (RL), yet the naive approach assumes a fixed maximum iteration depth, which can be both costly and arbitrary. We present Exploratory Iteration (ExIt), a family of autocurriculum RL methods that directly exploits the recurrent structure of self-improvement tasks to train LLMs to perform multi-step self-improvement at inference-time while only training on the most informative single-step iterations. ExIt grows a task space by selectively sampling the most informative intermediate, partial histories encountered during an episode for continued iteration, treating these starting points as new self-iteration task instances to train a self-improvement policy. ExIt can further pair with explicit exploration mechanisms to sustain greater task diversity. Across several domains, encompassing competition math, multi-turn tool-use, and machine learning engineering, we demonstrate that ExIt strategies, starting from either a single or many task instances, can produce policies exhibiting strong inference-time self-improvement on held-out task instances, and the ability to iterate towards higher performance over a step budget extending beyond the average iteration depth encountered during training.
Authors: Wei Chen, Yuqian Wu, Yuanshao Zhu, Xixuan Hao, Shiyu Wang, Xiaofang Zhou, Yuxuan Liang
Abstract: Spatio-temporal (ST) forecasting is critical for dynamic systems, yet existing methods predominantly rely on modeling a limited set of observed target variables. In this paper, we present the first systematic exploration of exogenous variable modeling for ST forecasting, a topic long overlooked in this field. We identify two core challenges in integrating exogenous variables: the inconsistent effects of distinct variables on the target system and the imbalance effects between historical and future data. To address these, we propose ExoST, a simple yet effective exogenous variable modeling general framework highly compatible with existing ST backbones that follows a "select, then balance" paradigm. Specifically, we design a latent space gated expert module to dynamically select and recompose salient signals from fused exogenous information. Furthermore, a siamese dual-branch backbone architecture captures dynamic patterns from the recomposed past and future representations, integrating them via a context-aware weighting mechanism to ensure dynamic balance. Extensive experiments on real-world datasets demonstrate the ExoST's effectiveness, universality, robustness, and efficiency.
Authors: Geon Lee, Bhuvesh Kumar, Clark Mingxuan Ju, Tong Zhao, Kijung Shin, Neil Shah, Liam Collins
Abstract: Generative recommendation plays a crucial role in personalized systems, predicting users' future interactions from their historical behavior sequences. A critical yet underexplored factor in training these models is data augmentation, the process of constructing training data from user interaction histories. By shaping the training distribution, data augmentation directly and often substantially affects model generalization and performance. Nevertheless, in much of the existing work, this process is simplified, applied inconsistently, or treated as a minor design choice, without a systematic and principled understanding of its effects. Motivated by our empirical finding that different augmentation strategies can yield large performance disparities, we conduct an in-depth analysis of how they reshape training distributions and influence alignment with future targets and generalization to unseen inputs. To systematize this design space, we propose GenPAS, a generalized and principled framework that models augmentation as a stochastic sampling process over input-target pairs with three bias-controlled steps: sequence sampling, target sampling, and input sampling. This formulation unifies widely used strategies as special cases and enables flexible control of the resulting training distribution. Our extensive experiments on benchmark and industrial datasets demonstrate that GenPAS yields superior accuracy, data efficiency, and parameter efficiency compared to existing strategies, providing practical guidance for principled training data construction in generative recommendation. Our code is available at https://github.com/snap-research/GenPAS.
Authors: Niccol\`o Rocchi, Fabio Stella, Cassio de Campos
Abstract: Bayesian networks (BN) are probabilistic graphical models that enable efficient knowledge representation and inference. These have proven effective across diverse domains, including healthcare, bioinformatics and economics. The structure and parameters of a BN can be obtained by domain experts or directly learned from available data. However, as privacy concerns escalate, it becomes increasingly critical for publicly released models to safeguard sensitive information in training data. Typically, released models do not prioritize privacy by design. In particular, tracing attacks from adversaries can combine the released BN with auxiliary data to determine whether specific individuals belong to the data from which the BN was learned. State-of-the-art protection tecniques involve introducing noise into the learned parameters. While this offers robust protection against tracing attacks, it significantly impacts the model's utility, in terms of both the significance and accuracy of the resulting inferences. Hence, high privacy may be attained at the cost of releasing a possibly ineffective model. This paper introduces credal networks (CN) as a novel solution for balancing the model's privacy and utility. After adapting the notion of tracing attacks, we demonstrate that a CN enables the masking of the learned BN, thereby reducing the probability of successful attacks. As CNs are obfuscated but not noisy versions of BNs, they can achieve meaningful inferences while safeguarding privacy. Moreover, we identify key learning information that must be concealed to prevent attackers from recovering the underlying BN. Finally, we conduct a set of numerical experiments to analyze how privacy gains can be modulated by tuning the CN hyperparameters. Our results confirm that CNs provide a principled, practical, and effective approach towards the development of privacy-aware probabilistic graphical models.
Authors: Yiyuan Pan, Zhe Liu, Hesheng Wang
Abstract: Autonomous exploration in complex multi-agent reinforcement learning (MARL) with sparse rewards critically depends on providing agents with effective intrinsic motivation. While artificial curiosity offers a powerful self-supervised signal, it often confuses environmental stochasticity with meaningful novelty. Moreover, existing curiosity mechanisms exhibit a uniform novelty bias, treating all unexpected observations equally. However, peer behavior novelty, which encode latent task dynamics, are often overlooked, resulting in suboptimal exploration in decentralized, communication-free MARL settings. To this end, inspired by how human children adaptively calibrate their own exploratory behaviors via observing peers, we propose a novel approach to enhance multi-agent exploration. We introduce CERMIC, a principled framework that empowers agents to robustly filter noisy surprise signals and guide exploration by dynamically calibrating their intrinsic curiosity with inferred multi-agent context. Additionally, CERMIC generates theoretically-grounded intrinsic rewards, encouraging agents to explore state transitions with high information gain. We evaluate CERMIC on benchmark suites including VMAS, Meltingpot, and SMACv2. Empirical results demonstrate that exploration with CERMIC significantly outperforms SoTA algorithms in sparse-reward environments.
Authors: Yinuo Ren, Wenhao Gao, Lexing Ying, Grant M. Rotskoff, Jiequn Han
Abstract: We study inference-time scaling for diffusion models, where the goal is to adapt a pre-trained model to new target distributions without retraining. Existing guidance-based methods are simple but introduce bias, while particle-based corrections suffer from weight degeneracy and high computational cost. We introduce DriftLite, a lightweight, training-free particle-based approach that steers the inference dynamics on the fly with provably optimal stability control. DriftLite exploits a previously unexplored degree of freedom in the Fokker-Planck equation between the drift and particle potential, and yields two practical instantiations: Variance- and Energy-Controlling Guidance (VCG/ECG) for approximating the optimal drift with minimal overhead. Across Gaussian mixture models, particle systems, and large-scale protein-ligand co-folding problems, DriftLite consistently reduces variance and improves sample quality over pure guidance and sequential Monte Carlo baselines. These results highlight a principled, efficient route toward scalable inference-time adaptation of diffusion models. Our source code is publicly available at https://github.com/yinuoren/DriftLite.
Authors: Shirin Alanova, Kristina Kazistova, Ekaterina Galaeva, Alina Kostromina, Vladimir Smirnov, Redko Dmitry, Alexey Dontsov, Maxim Zhelnin, Evgeny Burnaev, Egor Shvetsov
Abstract: The demand for efficient large language model (LLM) inference has intensified the focus on sparsification techniques. While semi-structured (N:M) pruning is well-established for weights, its application to activation pruning remains underexplored despite its potential for dynamic, input-adaptive compression and reductions in I/O overhead. This work presents a comprehensive analysis of methods for post-training N:M activation pruning in LLMs. Across multiple LLMs, we demonstrate that pruning activations enables superior preservation of generative capabilities compared to weight pruning at equivalent sparsity levels. We evaluate lightweight, plug-and-play error mitigation techniques and pruning criteria, establishing strong hardware-friendly baselines that require minimal calibration. Furthermore, we explore sparsity patterns beyond NVIDIA's standard 2:4, showing that the 16:32 pattern achieves performance nearly on par with unstructured sparsity. However, considering the trade-off between flexibility and hardware implementation complexity, we focus on the 8:16 pattern as a superior candidate. Our findings provide both effective practical methods for activation pruning and a motivation for future hardware to support more flexible sparsity patterns. Our code is available https://anonymous.4open.science/r/Structured-Sparse-Activations-Inference-EC3C/README.md .
URLs: https://anonymous.4open.science/r/Structured-Sparse-Activations-Inference-EC3C/README.md
Authors: Xingjian Wu, Jianxin Jin, Wanghui Qiu, Peng Chen, Yang Shu, Bin Yang, Chenjuan Guo
Abstract: Cross-domain generalization is very important in Time Series Forecasting because similar historical information may lead to distinct future trends due to the domain-specific characteristics. Recent works focus on building unimodal time series foundation models and end-to-end multimodal supervised models. Since domain-specific knowledge is often contained in modalities like texts, the former lacks the explicit utilization of them, thus hindering the performance. The latter is tailored for end-to-end scenarios and does not support zero-shot inference for cross-domain scenarios. In this work, we introduce Aurora, a Multimodal Time Series Foundation Model, which supports multimodal inputs and zero-shot inference. Pretrained on Cross-domain Multimodal Time Series Corpus, Aurora can adaptively extract and focus on key domain knowledge contained in corresponding text or image modalities, thus possessing strong cross-domain generalization capability. Through tokenization, encoding, and distillation, Aurora can extract multimodal domain knowledge as guidance and then utilizes a Modality-Guided Multi-head Self-Attention to inject them into the modeling of temporal representations. In the decoding phase, the multimodal representations are used to generate the conditions and prototypes of future tokens, contributing to a novel Prototype-Guided Flow Matching for generative probabilistic forecasting. Comprehensive experiments on 5 well-recognized benchmarks, including TimeMMD, TSFM-Bench, ProbTS, TFB, and EPF, demonstrate the consistent state-of-the-art performance of Aurora on both unimodal and multimodal scenarios.
Authors: Narada Maugin, Tristan Cazenave
Abstract: The Counterfactual Regret Minimization (CFR) algorithm and its variants have enabled the development of pokerbots capable of beating the best human players in heads-up (1v1) cash games and competing with them in six-player formats. However, CFR's computational complexity rises exponentially with the number of players. Furthermore, in games with three or more players, following Nash equilibrium no longer guarantees a non-losing outcome. These limitations, along with others, significantly restrict the applicability of CFR to the most popular formats: tournaments. Motivated by the recent success of Large Language Models (LLM) in chess and Diplomacy, we present SpinGPT, the first LLM tailored to Spin & Go, a popular three-player online poker format. SpinGPT is trained in two stages: (1) Supervised Fine-Tuning on 320k high-stakes expert decisions; (2) Reinforcement Learning on 270k solver-generated hands. Our results show that SpinGPT matches the solver's actions in 78% of decisions (tolerant accuracy). With a simple deep-stack heuristic, it achieves 13.4 +/- 12.9 BB/100 versus Slumbot in heads-up over 30,000 hands (95% CI). These results suggest that LLMs could be a new way to deal with multi-player imperfect-information games like poker.
Authors: Aman Gupta, Rafael Celente, Abhishek Shivanna, D. T. Braithwaite, Gregory Dexter, Shao Tang, Hiroto Udagawa, Daniel Silva, Rohan Ramanath, S. Sathiya Keerthi
Abstract: The Muon optimizer, based on matrix orthogonalization, has recently shown faster convergence and better computational efficiency over AdamW in LLM pre-training. However, the memory overhead of maintaining high-precision optimizer states remains a challenge for large-scale deployment. In this paper, we introduce the 8-bit Muon optimizer using blockwise quantization. In extensive Chinchilla-optimal experiments on pre-training models of up to 2.7B in size and fine-tuning them for instruction following, we demonstrate that 8-bit Muon achieves parity with Muon in terms of validation loss and downstream benchmarks, while achieving up to a 62\% reduction in optimizer state footprint. Crucially, we show that Muon's update mechanism is uniquely compatible with a simple linear quantization scheme, bypassing the complex dynamic scaling required for quantized AdamW. We supplement our empirical findings with a theoretical analysis of Muon's robustness to quantization noise.
Authors: Wei Wang, Dong-Dong Wu, Ming Li, Jingxiong Zhang, Gang Niu, Masashi Sugiyama
Abstract: Positive-unlabeled (PU) learning is a weakly supervised binary classification problem, in which the goal is to learn a binary classifier from only positive and unlabeled data, without access to negative data. In recent years, many PU learning algorithms have been developed to improve model performance. However, experimental settings are highly inconsistent, making it difficult to identify which algorithm performs better. In this paper, we propose the first PU learning benchmark to systematically compare PU learning algorithms. During our implementation, we identify subtle yet critical factors that affect the realistic and fair evaluation of PU learning algorithms. On the one hand, many PU learning algorithms rely on a validation set that includes negative data for model selection. This is unrealistic in traditional PU learning settings, where no negative data are available. To handle this problem, we systematically investigate model selection criteria for PU learning. On the other hand, PU learning involves different problem settings and corresponding solution families, i.e., the one-sample and two-sample settings. However, existing evaluation protocols are heavily biased towards the one-sample setting and neglect the significant difference between them. We identify the internal label shift problem of unlabeled training data for the one-sample setting and propose a simple yet effective calibration approach to ensure fair comparisons within and across families. We hope our framework will provide an accessible, realistic, and fair environment for evaluating PU learning algorithms in the future.
Authors: Hao Chen, Tao Han, Jie Zhang, Song Guo, Lei Bai
Abstract: To gain finer regional forecasts, many works have explored the regional integration from the global atmosphere, e.g., by solving boundary equations in physics-based methods or cropping regions from global forecasts in data-driven methods. However, the effectiveness of these methods is often constrained by static and imprecise regional boundaries, resulting in poor generalization ability. To address this issue, we propose Spatial-Temporal Weather Forecasting (STCast), a novel AI-driven framework for adaptive regional boundary optimization and dynamic monthly forecast allocation. Specifically, our approach employs a Spatial-Aligned Attention (SAA) mechanism, which aligns global and regional spatial distributions to initialize boundaries and adaptively refines them based on attention-derived alignment patterns. Furthermore, we design a Temporal Mixture-of-Experts (TMoE) module, where atmospheric variables from distinct months are dynamically routed to specialized experts using a discrete Gaussian distribution, enhancing the model's ability to capture temporal patterns. Beyond global and regional forecasting, we evaluate our STCast on extreme event prediction and ensemble forecasting. Experimental results demonstrate consistent superiority over state-of-the-art methods across all four tasks.
Authors: Jubayer Ibn Hamid, Ifdita Hasan Orney, Ellen Xu, Chelsea Finn, Dorsa Sadigh
Abstract: Reinforcement learning fine-tuning (RLFT) is a dominant paradigm for improving pretrained policies for downstream tasks. These pretrained policies, trained on large datasets, produce generations with a broad range of promising but unrefined behaviors. Often, a critical failure mode of RLFT arises when policies lose this diversity and collapse into a handful of easily exploitable outputs. This convergence hinders exploration, which is essential for expanding the capabilities of the pretrained policy and for amplifying the benefits of test-time compute scaling. To address this, we introduce an objective for policy gradient methods that explicitly enforces the exploration and refinement of diverse generations, which we call a polychromic objective. We then show how proximal policy optimization (PPO) can be adapted to optimize this objective. Our method (1) employs vine sampling to collect on-policy rollouts and (2) modifies the advantage function to reflect the advantage under our new objective. Experiments on BabyAI, Minigrid, and Algorithmic Creativity show that our method improves success rates by reliably solving a larger set of environment configurations and generalizes better under large perturbations. Moreover, when given multiple attempts in pass@$k$ experiments, the policy achieves substantially higher coverage, demonstrating its ability to maintain and exploit a diverse repertoire of strategies.
Authors: Jaewoo Lee, Minsu Kim, Sanghyeok Choi, Inhyuck Song, Sujin Yun, Hyeongyu Kang, Woocheol Shin, Taeyoung Yun, Kiyoung Om, Jinkyoo Park
Abstract: Diffusion alignment aims to optimize diffusion models for the downstream objective. While existing methods based on reinforcement learning or direct backpropagation achieve considerable success in maximizing rewards, they often suffer from reward over-optimization and mode collapse. We introduce Diffusion Alignment as Variational Expectation-Maximization (DAV), a framework that formulates diffusion alignment as an iterative process alternating between two complementary phases: the E-step and the M-step. In the E-step, we employ test-time search to generate diverse and reward-aligned samples. In the M-step, we refine the diffusion model using samples discovered by the E-step. We demonstrate that DAV can optimize reward while preserving diversity for both continuous and discrete tasks: text-to-image synthesis and DNA sequence design. Our code is available at https://github.com/Jaewoopudding/dav.
Authors: Yuchen Cai, Ding Cao, Xin Xu, Zijun Yao, Yuqing Huang, Zhenyu Tan, Benyi Zhang, Guangzhong Sun, Guiquan Liu, Junfeng Fang
Abstract: Recent advances in reasoning capabilities of large language models (LLMs) are largely driven by reinforcement learning (RL), yet the underlying parameter dynamics during RL training remain poorly understood. This work identifies two fundamental properties of RL-induced parameter updates in LLMs: (1) Rank-1 Dominance, where the top singular subspace of the parameter update matrix nearly fully determines reasoning improvements, recovering over 99\% of performance gains; and (2) Rank-1 Linear Dynamics, where this dominant subspace evolves linearly throughout training, enabling accurate prediction from early checkpoints. Extensive experiments across 8 LLMs and 7 algorithms validate the generalizability of these properties. More importantly, based on these findings, we propose AlphaRL, a plug-in acceleration framework that extrapolates the final parameter update using a short early training window, achieving up to 2.5 speedup while retaining \textgreater 96\% of reasoning performance without extra modules or hyperparameter tuning. This positions our finding as a versatile and practical tool for large-scale RL, opening a path toward principled, interpretable, and efficient training paradigm for LLMs.
Authors: Kwanhee Lee, Hyeondo Jang, Dongyeop Lee, Dan Alistarh, Namhoon Lee
Abstract: Neural network pruning is a promising technique to mitigate the excessive computational and memory requirements of large language models (LLMs). Despite its promise, however, progress in this area has diminished, as conventional methods are seemingly unable to surpass moderate sparsity levels (50-60%) without severely degrading model accuracy. This work breaks through the current impasse, presenting a principled and effective method called $\texttt{Elsa}$, which achieves extreme sparsity levels of up to 90% while retaining high model fidelity. This is done by identifying several limitations in current practice, all of which can be traced back to their reliance on a surrogate objective formulation. $\texttt{Elsa}$ tackles this issue directly and effectively via standard and well-established constrained optimization techniques based on ADMM. Our extensive experiments across a wide range of models and scales show that $\texttt{Elsa}$ achieves substantial improvements over existing methods; e.g., it achieves 7.8$\times$ less perplexity than the best existing method on LLaMA-2-7B at 90% sparsity. Moreover, we show that $\texttt{Elsa}$ remains stable even at extreme sparsity (e.g., 95\%), yielding up to $\times$3.98 inference speedup and $\times$7.80 memory compression over its dense counterpart. We also present $\texttt{Elsa}_{-L}$, a quantized variant that scales to extremely large models (27B), and establish its theoretical convergence guarantees.These results highlight meaningful progress in advancing the frontier of LLM sparsity, while promising that significant opportunities for further advancement may remain in directions that have so far attracted limited exploration.
Authors: Anirudh Subramanyam, Yuxin Chen, Robert L. Grossman
Abstract: Scaling laws for language model training traditionally characterize how performance scales with model size and dataset volume. Prior work has explored architecture variants and data treatments such as dataset filtering and noise injection in language model pretraining; however, these studies have not formalized data quality within a principled scaling law. We introduce a dimensionless data-quality parameter Q, and propose a quality-aware scaling law extending the Chinchilla framework to predict loss as a joint function of model size, data volume, and data quality. The law is motivated by an effective-sample-size and information-theoretic view of noisy or redundant corpora, and it admits two practical estimators for Q: (i) a corruption rate proxy and (ii) a deficiency measure. Through synthetic experiments in neural machine translation and autoregressive modeling -- where we systematically control data quality via multiple levels of noise injection variation -- we show that loss scales predictably with data quality and that higher-quality data can substantially reduce model size and hence compute requirements. Our results demonstrate a sublinear decay of effective data with quality and robustness to moderate data corruption; out-of-sample evaluations further validate the predictive form of the law. Unlike prior empirical analyses, our work establishes an explicit, generalizable law for data quality, offering concrete guidance for balancing data curation effort and model scale in large-scale pretraining.
Authors: Xiangyu Shi, Marco Chiesa, Gerald Q. Maguire Jr., Dejan Kostic
Abstract: Large Language Models (LLMs) are increasingly deployed in multi-agent systems, where effective inter-model communication is crucial. Existing communication protocols either rely on natural language, incurring high inference costs and information loss, or on hidden states, which suffer from information concentration bias and inefficiency. To address these limitations, we propose KVComm, a novel communication framework that enables efficient communication between LLMs through selective sharing of KV pairs. KVComm leverages the rich information encoded in the KV pairs while avoiding the pitfalls of hidden states. We introduce a KV layer-wise selection strategy based on attention importance scores with a Gaussian prior to identify the most informative KV pairs for communication. Extensive experiments across diverse tasks and model pairs demonstrate that KVComm achieves comparable performance to the upper-bound method, which directly merges inputs to one model without any communication, while transmitting as few as 30\% of layers' KV pairs. Our study highlights the potential of KV pairs as an effective medium for inter-LLM communication, paving the way for scalable and efficient multi-agent systems.
Authors: Nirjhar Das, Mohit Sharma, Praharsh Nanavati, Kirankumar Shiragur, Amit Deshpande
Abstract: We study the problem of auditing the fairness of a given classifier under partial feedback, where true labels are available only for positively classified individuals, (e.g., loan repayment outcomes are observed only for approved applicants). We introduce a novel cost model for acquiring additional labeled data, designed to more accurately reflect real-world costs such as credit assessment, loan processing, and potential defaults. Our goal is to find optimal fairness audit algorithms that are more cost-effective than random exploration and natural baselines. In our work, we consider two audit settings: a black-box model with no assumptions on the data distribution, and a mixture model, where features and true labels follow a mixture of exponential family distributions. In the black-box setting, we propose a near-optimal auditing algorithm under mild assumptions and show that a natural baseline can be strictly suboptimal. In the mixture model setting, we design a novel algorithm that achieves significantly lower audit cost than the black-box case. Our approach leverages prior work on learning from truncated samples and maximum-a-posteriori oracles, and extends known results on spherical Gaussian mixtures to handle exponential family mixtures, which may be of independent interest. Moreover, our algorithms apply to popular fairness metrics including demographic parity, equal opportunity, and equalized odds. Empirically, we demonstrate strong performance of our algorithms on real-world fair classification datasets like Adult Income and Law School, consistently outperforming natural baselines by around 50% in terms of audit cost.
Authors: Philipp Becker, Niklas Freymuth, Serge Thilges, Fabian Otto, Gerhard Neumann
Abstract: Reinforcement Learning (RL) with PPO-like clip objectives has become the standard choice for reward-based fine-tuning of large language models (LLMs). Although recent work has explored improved estimators of advantages and normalization, the clipping mechanism itself has remained untouched. Originally introduced as a proxy for principled KL-based trust regions, clipping is a crude approximation that often causes unstable updates and suboptimal performance. We replace the clip objective with a novel discrete differentiable trust region projection, which provides principled token-level KL constraints. The projection operates on a sparse subset of the model's most important token logits to balance computational cost and projection effectiveness. Our approach, Trust Region Optimization for Large Language models (TROLL), serves as a direct replacement for PPO-like clipping during training and does not alter the model's inference behavior. Across mathematical reasoning and code generation tasks, model families, as well as advantage-estimation methods, TROLL consistently outperforms PPO-like clipping in terms of training speed, stability, and final success rates.
Authors: Or Feldman, Krishna Sri Ipsit Mantri, Moshe Eliasof, Chaim Baskin
Abstract: Node affinity prediction is a common task that is widely used in temporal graph learning with applications in social and financial networks, recommender systems, and more. Recent works have addressed this task by adapting state-of-the-art dynamic link property prediction models to node affinity prediction. However, simple heuristics, such as Persistent Forecast or Moving Average, outperform these models. In this work, we analyze the challenges in training current Temporal Graph Neural Networks for node affinity prediction and suggest appropriate solutions. Combining the solutions, we develop NAViS - Node Affinity prediction model using Virtual State, by exploiting the equivalence between heuristics and state space models. While promising, training NAViS is non-trivial. Therefore, we further introduce a novel loss function for node affinity prediction. We evaluate NAViS on TGB and show that it outperforms the state-of-the-art, including heuristics. Our source code is available at https://github.com/orfeld415/NAVIS
Authors: Yuchen Zhu, Wei Guo, Jaemoo Choi, Petr Molodyk, Bo Yuan, Molei Tao, Yongxin Chen
Abstract: Diffusion large language models (dLLMs) are promising alternatives to autoregressive large language models (AR-LLMs), as they potentially allow higher inference throughput. Reinforcement learning (RL) is a crucial component for dLLMs to achieve comparable performance with AR-LLMs on important tasks, such as reasoning. However, RL algorithms that are well-suited for dLLMs' unique characteristics have yet to be developed. This paper proposes Distribution Matching Policy Optimization (DMPO), a principled and theoretically grounded RL fine-tuning method specifically designed to enhance the reasoning capabilities of dLLMs by matching the dLLM policy distribution to the optimal, reward-tilted one through cross-entropy optimization. We identify a key challenge in the implementation with a small training batch size and propose several effective solutions through a novel weight baseline subtraction technique. DMPO exhibits superior performance on multiple reasoning benchmarks without supervised fine-tuning, with an accuracy improvement of up to $54.3\%$ over previously SOTA baselines and $66.41\%$ over the base model, underscoring the effectiveness of the distribution matching framework. Our code is available at https://github.com/yuchen-zhu-zyc/DMPO.
Authors: Razvan Marinescu, Victoria-Elisabeth Gruber, Diego Fajardo
Abstract: We present a systematic study of medical-domain interpretability in Large Language Models (LLMs). We study how the LLMs both represent and process medical knowledge through four different interpretability techniques: (1) UMAP projections of intermediate activations, (2) gradient-based saliency with respect to the model weights, (3) layer lesioning/removal and (4) activation patching. We present knowledge maps of five LLMs which show, at a coarse-resolution, where knowledge about patient's ages, medical symptoms, diseases and drugs is stored in the models. In particular for Llama3.3-70B, we find that most medical knowledge is processed in the first half of the model's layers. In addition, we find several interesting phenomena: (i) age is often encoded in a non-linear and sometimes discontinuous manner at intermediate layers in the models, (ii) the disease progression representation is non-monotonic and circular at certain layers of the model, (iii) in Llama3.3-70B, drugs cluster better by medical specialty rather than mechanism of action, especially for Llama3.3-70B and (iv) Gemma3-27B and MedGemma-27B have activations that collapse at intermediate layers but recover by the final layers. These results can guide future research on fine-tuning, un-learning or de-biasing LLMs for medical tasks by suggesting at which layers in the model these techniques should be applied.
Authors: Amirhossein Mozafari, Kourosh Hashemi, Erfan Shafagh, Soroush Motamedi, Azar Taheri Tayebi, Mohammad A. Tayebi
Abstract: Healthcare fraud detection remains a critical challenge due to limited availability of labeled data, constantly evolving fraud tactics, and the high dimensionality of medical records. Traditional supervised methods are challenged by extreme label scarcity, while purely unsupervised approaches often fail to capture clinically meaningful anomalies. In this work, we introduce CleverCatch, a knowledge-guided weak supervision model designed to detect fraudulent prescription behaviors with improved accuracy and interpretability. Our approach integrates structured domain expertise into a neural architecture that aligns rules and data samples within a shared embedding space. By training encoders jointly on synthetic data representing both compliance and violation, CleverCatch learns soft rule embeddings that generalize to complex, real-world datasets. This hybrid design enables data-driven learning to be enhanced by domain-informed constraints, bridging the gap between expert heuristics and machine learning. Experiments on the large-scale real-world dataset demonstrate that CleverCatch outperforms four state-of-the-art anomaly detection baselines, yielding average improvements of 1.3\% in AUC and 3.4\% in recall. Our ablation study further highlights the complementary role of expert rules, confirming the adaptability of the framework. The results suggest that embedding expert rules into the learning process not only improves detection accuracy but also increases transparency, offering an interpretable approach for high-stakes domains such as healthcare fraud detection.
Authors: Jialin Lu, Kye Emond, Kaiyu Yang, Swarat Chaudhuri, Weiran Sun, Wuyang Chen
Abstract: We present Lean Finder, a semantic search engine for Lean and mathlib that understands and aligns with the intents of mathematicians. Progress in formal theorem proving is often hindered by the difficulty of locating relevant theorems and the steep learning curve of the Lean 4 language, making advancement slow and labor-intensive. Existing Lean search engines, though helpful, rely primarily on informalizations (natural language translation of the formal statements), while largely overlooking the mismatch with real-world user queries. In contrast, we propose a user-centered semantic search tailored to the needs of mathematicians. Our approach begins by analyzing and clustering the semantics of public Lean discussions, then fine-tuning text embeddings on synthesized queries that emulate user intents. We further align Lean Finder with mathematicians' preferences using diverse feedback signals, encoding it with a rich awareness of their goals from multiple perspectives. Evaluations on real-world queries, informalized statements, and proof states demonstrate that our Lean Finder achieves over $30\%$ relative improvement compared to previous search engines and GPT-4o. In addition, Lean Finder is compatible with LLM-based theorem provers, bridging retrieval with formal reasoning. Lean Finder is available at: https://leanfinder.github.io
Authors: Yizuo Chen, Adnan Darwiche
Abstract: The classical notion of causal effect identifiability is defined in terms of treatment and outcome variables. In this paper, we consider the identifiability of state-based causal effects: how an intervention on a particular state of treatment variables affects a particular state of outcome variables. We demonstrate that state-based causal effects may be identifiable even when variable-based causal effects may not. Moreover, we show that this separation occurs only when additional knowledge -- such as context-specific independencies -- is available. We further examine knowledge that constrains the states of variables, and show that such knowledge can improve both variable-based and state-based identifiability when combined with other knowledge such as context-specific independencies. We finally propose an approach for identifying causal effects under these additional constraints, and conduct empirical studies to further illustrate the separations between the two levels of identifiability.
Authors: Seohong Park, Aditya Oberai, Pranav Atreya, Sergey Levine
Abstract: In this work, we present Transitive Reinforcement Learning (TRL), a new value learning algorithm based on a divide-and-conquer paradigm. TRL is designed for offline goal-conditioned reinforcement learning (GCRL) problems, where the aim is to find a policy that can reach any state from any other state in the smallest number of steps. TRL converts a triangle inequality structure present in GCRL into a practical divide-and-conquer value update rule. This has several advantages compared to alternative value learning paradigms. Compared to temporal difference (TD) methods, TRL suffers less from bias accumulation, as in principle it only requires $O(\log T)$ recursions (as opposed to $O(T)$ in TD learning) to handle a length-$T$ trajectory. Unlike Monte Carlo methods, TRL suffers less from high variance as it performs dynamic programming. Experimentally, we show that TRL achieves the best performance in highly challenging, long-horizon benchmark tasks compared to previous offline GCRL algorithms.
Authors: Ningning Tao, Fei Xie, Baoxiang Pan, Hongyu Wang, Han Huang, Zhongpu Qiu, Ke Gui, Jiali Luo, Xiaosong Chen
Abstract: Sudden Stratospheric Warmings (SSWs) are key sources of subseasonal predictability and major drivers of extreme weather in winter. Accurate and efficient probabilistic forecasting of these events remains a persistent challenge for Numerical Weather Prediction (NWP) systems due to computational bottlenecks and limitations in physical representation. While data-driven forecasting is rapidly evolving, its application to the complex, three-dimensional dynamics of SSWs remains underexplored. Here, we bridge this gap by developing a Flow Matching-based generative AI model (FM-Cast) for efficient and skillful probabilistic forecasting of the spatiotemporal evolution of stratospheric circulation in winter. Evaluated across 18 major SSW events (1998-2024), FM-Cast successfully forecasts the onset, intensity, and 3D morphology of the polar vortex up to 15 days in advance for most cases. Notably, it achieves long-range probabilistic forecast skill comparable to or exceeding leading operational NWP systems (ECMWF and CMA) while generating a 30-day forecast with 50-member ensemble, in just two minutes on a consumer GPU. Furthermore, using idealized "perfect troposphere" experiments, we uncover distinct predictability regimes: events driven by continuous wave forcing versus those governed by an initial trigger and subsequent stratospheric dynamical memory. This work establishes a computationally efficient paradigm for probabilistic stratospheric forecasting that simultaneously deepens our physical understanding of atmosphere-climate dynamics.
Authors: Yinghuan Zhang, Yufei Zhang, Parisa Kordjamshidi, Zijun Cui
Abstract: Understanding probabilistic dependencies among variables is central to analyzing complex systems. Traditional structure learning methods often require extensive observational data or are limited by manual, error-prone incorporation of expert knowledge. Recent studies have explored using large language models (LLMs) for structure learning, but most treat LLMs as auxiliary tools for pre-processing or post-processing, leaving the core learning process data-driven. In this work, we introduce a unified framework for Bayesian network structure discovery that places LLMs at the center, supporting both data-free and data-aware settings. In the data-free regime, we introduce \textbf{PromptBN}, which leverages LLM reasoning over variable metadata to generate a complete directed acyclic graph (DAG) in a single call. PromptBN effectively enforces global consistency and acyclicity through dual validation, achieving constant $\mathcal{O}(1)$ query complexity. When observational data are available, we introduce \textbf{ReActBN} to further refine the initial graph. ReActBN combines statistical evidence with LLM by integrating a novel ReAct-style reasoning with configurable structure scores (e.g., Bayesian Information Criterion). Experiments demonstrate that our method outperforms prior data-only, LLM-only, and hybrid baselines, particularly in low- or no-data regimes and on out-of-distribution datasets. Code is available at https://github.com/sherryzyh/llmbn.
Authors: Khoat Than
Abstract: Normalization layers are critical components of modern AI systems, such as ChatGPT, Gemini, DeepSeek, etc. Empirically, they are known to stabilize training dynamics and improve generalization ability. However, the underlying theoretical mechanism by which normalization layers contribute to both optimization and generalization remains largely unexplained, especially when using many normalization layers in a deep neural network (DNN). In this work, we develop a theoretical framework that elucidates the role of normalization through the lens of capacity control. We prove that an unnormalized DNN can exhibit exponentially large Lipschitz constants with respect to either its parameters or inputs, implying excessive functional capacity and potential overfitting. Such bad DNNs are uncountably many. In contrast, the insertion of normalization layers provably can reduce the Lipschitz constant at an exponential rate in the number of normalization layers. This exponential reduction yields two fundamental consequences: (1) it smooths the loss landscape at an exponential rate, facilitating faster and more stable optimization; and (2) it constrains the effective capacity of the network, thereby enhancing generalization guarantees on unseen data. Our results thus offer a principled explanation for the empirical success of normalization methods in deep learning.
Authors: Arthur Chen, Zuxin Liu, Jianguo Zhang, Akshara Prabhakar, Zhiwei Liu, Shelby Heinecke, Silvio Savarese, Victor Zhong, Caiming Xiong
Abstract: Large language model (LLM)-based agents struggle to generalize to novel and complex environments, such as unseen websites or new sets of functions, due to a fundamental mismatch between their pre-training and test-time conditions. This challenge stems from two distinct failure modes: a syntactic misunderstanding of environment-specific components like observation formats, and a semantic misunderstanding of state-transition dynamics, which are only revealed at test time. To address these issues, we propose two distinct strategies for adapting LLM agents by leveraging environment-specific information from interaction that is available during deployment. First, an online syntactic alignment (SA) method parameterizes environmental nuances by learning a lightweight adaptation vector that biases the model's output distribution, enabling rapid alignment with an environment response format. Second, a deployment-time dynamics grounding (DG) method employs a persona-driven exploration phase to systematically probe and learn the environment's causal dynamics before task execution, equipping the agent with an in-context world model. We evaluate these strategies across diverse agentic benchmarks, including function calling and web navigation. Our empirical results show the effectiveness of both strategies across all benchmarks with minimal computational cost. We find that dynamics grounding is particularly effective in complex environments where unpredictable dynamics pose a major obstacle, demonstrating a robust path toward more generalizable and capable LLM-based agents. For example, on the WebArena multi-site split, this method increases the agent's success rate from 2% to 23%. We release our code.
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 (as has been done in the literature), 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 our newly defined \texttt{leak@$k$} metric. Our findings demonstrate that knowledge leakage persists across methods and tasks, underscoring that current state-of-the-art unlearning techniques provide only limited forgetting and highlighting the urgent need for more robust approaches to LLM unlearning. We propose an algorithm, termed Robust Unlearning under LEak@$k$ metric (\texttt{RULE}), which serves as an initial step toward addressing 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.
Authors: Hamza Virk, Sandro Amaglobeli, Zuhayr Syed
Abstract: Inverse Game Theory (IGT) methods based on the entropy-regularized Quantal Response Equilibrium (QRE) offer a tractable approach for competitive settings, but critically assume the agents' rationality parameter (temperature $\tau$) is known a priori. When $\tau$ is unknown, a fundamental scale ambiguity emerges that couples $\tau$ with the reward parameters ($\theta$), making them statistically unidentifiable. We introduce Blind-IGT, the first statistical framework to jointly recover both $\theta$ and $\tau$ from observed behavior. We analyze this bilinear inverse problem and establish necessary and sufficient conditions for unique identification by introducing a normalization constraint that resolves the scale ambiguity. We propose an efficient Normalized Least Squares (NLS) estimator and prove it achieves the optimal $\mathcal{O}(N^{-1/2})$ convergence rate for joint parameter recovery. When strong identifiability conditions fail, we provide partial identification guarantees through confidence set construction. We extend our framework to Markov games and demonstrate optimal convergence rates with strong empirical performance even when transition dynamics are unknown.
Authors: Andrea Testa, S{\o}ren Hauberg, Tamim Asfour, Leonel Rozo
Abstract: The Schr\"odinger Bridge provides a principled framework for modeling stochastic processes between distributions; however, existing methods are limited by energy-conservation assumptions, which constrains the bridge's shape preventing it from model varying-energy phenomena. To overcome this, we introduce the non-conservative generalized Schr\"odinger bridge (NCGSB), a novel, energy-varying reformulation based on contact Hamiltonian mechanics. By allowing energy to change over time, the NCGSB provides a broader class of real-world stochastic processes, capturing richer and more faithful intermediate dynamics. By parameterizing the Wasserstein manifold, we lift the bridge problem to a tractable geodesic computation in a finite-dimensional space. Unlike computationally expensive iterative solutions, our contact Wasserstein geodesic (CWG) is naturally implemented via a ResNet architecture and relies on a non-iterative solver with near-linear complexity. Furthermore, CWG supports guided generation by modulating a task-specific distance metric. We validate our framework on tasks including manifold navigation, molecular dynamics predictions, and image generation, demonstrating its practical benefits and versatility.
Authors: Bill Chunyuan Zheng, Vivek Myers, Benjamin Eysenbach, Sergey Levine
Abstract: Learning how to reach goals in an environment is a longstanding challenge in AI, yet reasoning over long horizons remains a challenge for modern methods. The key question is how to estimate the temporal distance between pairs of observations. While temporal difference methods leverage local updates to provide optimality guarantees, they often perform worse than Monte Carlo methods that perform global updates (e.g., with multi-step returns), which lack such guarantees. We show how these approaches can be integrated into a practical offline GCRL method that fits a quasimetric distance using a multistep Monte-Carlo return. We show our method outperforms existing offline GCRL methods on long-horizon simulated tasks with up to 4000 steps, even with visual observations. We also demonstrate that our method can enable stitching in the real-world robotic manipulation domain (Bridge setup). Our approach is the first end-to-end offline GCRL method that enables multistep stitching in this real-world manipulation domain from an unlabeled offline dataset of visual observations and demonstrate robust horizon generalization.
Authors: Kaicheng Zhang, David N. Reynolds, Piero Deidda, Francesco Tudisco
Abstract: Oscillatory Graph Neural Networks (OGNNs) are an emerging class of physics-inspired architectures designed to mitigate oversmoothing and vanishing gradient problems in deep GNNs. In this work, we introduce the Complex-Valued Stuart-Landau Graph Neural Network (SLGNN), a novel architecture grounded in Stuart-Landau oscillator dynamics. Stuart-Landau oscillators are canonical models of limit-cycle behavior near Hopf bifurcations, which are fundamental to synchronization theory and are widely used in e.g. neuroscience for mesoscopic brain modeling. Unlike harmonic oscillators and phase-only Kuramoto models, Stuart-Landau oscillators retain both amplitude and phase dynamics, enabling rich phenomena such as amplitude regulation and multistable synchronization. The proposed SLGNN generalizes existing phase-centric Kuramoto-based OGNNs by allowing node feature amplitudes to evolve dynamically according to Stuart-Landau dynamics, with explicit tunable hyperparameters (such as the Hopf-parameter and the coupling strength) providing additional control over the interplay between feature amplitudes and network structure. We conduct extensive experiments across node classification, graph classification, and graph regression tasks, demonstrating that SLGNN outperforms existing OGNNs and establishes a novel, expressive, and theoretically grounded framework for deep oscillatory architectures on graphs.
Authors: Bernardo Perrone Ribeiro, Jana Faganeli Pucer
Abstract: Radar-based precipitation nowcasting, the task of forecasting short-term precipitation fields from previous radar images, is a critical problem for flood risk management and decision-making. While deep learning has substantially advanced this field, two challenges remain fundamental: the uncertainty of atmospheric dynamics and the efficient modeling of high-dimensional data. Diffusion models have shown strong promise by producing sharp, reliable forecasts, but their iterative sampling process is computationally prohibitive for time-critical applications. We introduce FlowCast, the first end-to-end probabilistic model leveraging Conditional Flow Matching (CFM) as a direct noise-to-data generative framework for precipitation nowcasting. Unlike hybrid approaches, FlowCast learns a direct noise-to-data mapping in a compressed latent space, enabling rapid, high-fidelity sample generation. Our experiments demonstrate that FlowCast establishes a new state-of-the-art in probabilistic performance while also exceeding deterministic baselines in predictive accuracy. A direct comparison further reveals the CFM objective is both more accurate and significantly more efficient than a diffusion objective on the same architecture, maintaining high performance with significantly fewer sampling steps. This work positions CFM as a powerful and practical alternative for high-dimensional spatiotemporal forecasting.
Authors: Zhenshuo Zhang, Minxuan Duan, Youran Ye, Hongyang R. Zhang
Abstract: We study the problem of efficiently estimating policies that simultaneously optimize multiple objectives in reinforcement learning (RL). Given $n$ objectives (or tasks), we seek the optimal partition of these objectives into $k \ll n$ groups, where each group comprises related objectives that can be trained together. This problem arises in applications such as robotics, control, and preference optimization in language models, where learning a single policy for all $n$ objectives is suboptimal as $n$ grows. We introduce a two-stage procedure -- meta-training followed by fine-tuning -- to address this problem. We first learn a meta-policy for all objectives using multitask learning. Then, we adapt the meta-policy to multiple randomly sampled subsets of objectives. The adaptation step leverages a first-order approximation property of well-trained policy networks, which is empirically verified to be accurate within a 2% error margin across various RL environments. The resulting algorithm, PolicyGradEx, efficiently estimates an aggregate task-affinity score matrix given a policy evaluation algorithm. Based on the estimated affinity score matrix, we cluster the $n$ objectives into $k$ groups by maximizing the intra-cluster affinity scores. Experiments on three robotic control and the Meta-World benchmarks demonstrate that our approach outperforms state-of-the-art baselines by 16% on average, while delivering up to $26\times$ faster speedup relative to performing full training to obtain the clusters. Ablation studies validate each component of our approach. For instance, compared with random grouping and gradient-similarity-based grouping, our loss-based clustering yields an improvement of 19%. Finally, we analyze the generalization error of policy networks by measuring the Hessian trace of the loss surface, which gives non-vacuous measures relative to the observed generalization errors.
Authors: Patryk Krukowski, Jan Miksa, Piotr Helm, Jacek Tabor, Pawe{\l} Wawrzy\'nski, Przemys{\l}aw Spurek
Abstract: Continual learning is a fundamental challenge in artificial intelligence that requires networks to acquire new knowledge while preserving previously learned representations. Despite the success of various approaches, most existing paradigms do not provide rigorous mathematical guarantees against catastrophic forgetting. Current methods that offer such guarantees primarily focus on analyzing the parameter space using \textit{interval arithmetic (IA)}, as seen in frameworks such as InterContiNet. However, restricting high-dimensional weight updates can be computationally expensive. In this work, we propose InTAct (Interval-based Task Activation Consolidation), a method that mitigates catastrophic forgetting by enforcing functional invariance at the neuron level. We identify specific activation intervals where previous tasks reside and constrain updates within these regions while allowing for flexible adaptation elsewhere. By ensuring that predictions remain stable within these nested activation intervals, we provide a tractable mathematical guarantee of functional invariance. We emphasize that regulating the activation space is significantly more efficient than parameter-based constraints, because the dimensionality of internal signals is much lower than that of the vast space of model weights. While our approach is architecture-agnostic and applicable to various continual learning settings, its integration with prompt-based methods enables it to achieve state-of-the-art performance on challenging benchmarks.
Authors: Fanbo Ju, Haiyuan Shi, Qingjian Ni
Abstract: Precipitation nowcasting, which aims to provide high spatio-temporal resolution precipitation forecasts by leveraging current radar observations, is a core task in regional weather forecasting. Recently, the cascaded architecture has emerged as the mainstream paradigm for deep learning-based precipitation nowcasting. This paradigm involves a deterministic model to predict posterior mean, followed by a probabilistic model to generate local stochasticity. However, existing methods commonly overlook the conflation of the systematic distribution shift in deterministic predictions and the local stochasticity. As a result, the distribution shift of the deterministic component contaminates the predictions of the probabilistic component, leading to inaccuracies in precipitation patterns and intensity, particularly over longer lead times. To address this issue, we introduce RectiCast, a two-stage framework that explicitly decouples the rectification of mean-field shift from the generation of local stochasticity via a dual Flow Matching model. In the first stage, a deterministic model generates the posterior mean. In the second stage, we introduce a Rectifier to explicitly learn the distribution shift and produce a rectified mean. Subsequently, a Generator focuses on modeling the local stochasticity conditioned on the rectified mean. Experiments on two radar datasets demonstrate that RectiCast achieves significant performance improvements over existing state-of-the-art methods.
Authors: German Gritsai, Megan Richards, Maxime M\'eloux, Kyunghyun Cho, Maxime Peyrard
Abstract: We propose a fully data-driven approach to designing mutual information (MI) estimators. Since any MI estimator is a function of the observed sample from two random variables, we parameterize this function with a neural network (MIST) and train it end-to-end to predict MI values. Training is performed on a large meta-dataset of 625,000 synthetic joint distributions with known ground-truth MI. To handle variable sample sizes and dimensions, we employ a two-dimensional attention scheme ensuring permutation invariance across input samples. To quantify uncertainty, we optimize a quantile regression loss, enabling the estimator to approximate the sampling distribution of MI rather than return a single point estimate. This research program departs from prior work by taking a fully empirical route, trading universal theoretical guarantees for flexibility and efficiency. Empirically, the learned estimators largely outperform classical baselines across sample sizes and dimensions, including on joint distributions unseen during training. The resulting quantile-based intervals are well-calibrated and more reliable than bootstrap-based confidence intervals, while inference is orders of magnitude faster than existing neural baselines. Beyond immediate empirical gains, this framework yields trainable, fully differentiable estimators that can be embedded into larger learning pipelines. Moreover, exploiting MI's invariance to invertible transformations, meta-datasets can be adapted to arbitrary data modalities via normalizing flows, enabling flexible training for diverse target meta-distributions.
Authors: Rui Xue, Shichao Zhu, Liang Qin, Tianfu Wu
Abstract: Graph Neural Networks (GNNs) have emerged as powerful tools for modeling graph-structured data and have been widely used in recommender systems, such as for capturing complex user-item and item-item relations. However, most industrial deployments adopt a two-stage pipeline: GNNs are first pre-trained offline to generate node embeddings, which are then used as static features for downstream recommender systems. This decoupled paradigm leads to two key limitations: (1) high computational overhead, since large-scale GNN inference must be repeatedly executed to refresh embeddings; and (2) lack of joint optimization, as the gradient from the recommender system cannot directly influence the GNN learning process, causing the GNN to be suboptimally informative for the recommendation task. In this paper, we propose E2E-GRec, a novel end-to-end training framework that unifies GNN training with the recommender system. Our framework is characterized by three key components: (i) efficient subgraph sampling from a large-scale cross-domain heterogeneous graph to ensure training scalability and efficiency; (ii) a Graph Feature Auto-Encoder (GFAE) serving as an auxiliary self-supervised task to guide the GNN to learn structurally meaningful embeddings; and (iii) a two-level feature fusion mechanism combined with Gradnorm-based dynamic loss balancing, which stabilizes graph-aware multi-task end-to-end training. Extensive offline evaluations, online A/B tests (e.g., a +0.133% relative improvement in stay duration, a 0.3171% reduction in the average number of videos a user skips) on large-scale production data, together with theoretical analysis, demonstrate that E2E-GRec consistently surpasses traditional approaches, yielding significant gains across multiple recommendation metrics.
Authors: Xiao Wu, Ting-Zhu Huang, Liang-Jian Deng, Xiaobing Yu, Yu Zhong, Shangqi Deng, Ufaq Khan, Jianghao Wu, Xiaofeng Liu, Imran Razzak, Xiaojun Chang, Yutong Xie
Abstract: Scientific discovery increasingly entails long-horizon exploration of complex hypothesis spaces, yet most existing approaches emphasize final performance while offering limited insight into how scientific exploration unfolds over time, particularly balancing efficiency-diversity trade-offs and supporting reproducible, human-in-the-loop discovery workflows. We introduce SelfAI, a self-directed, multi-agent-enabled discovery system that automates scientific exploration as a strategic, trajectory-driven decision-making process. SelfAI translates high-level research intent into executable experiments, reasons over accumulated experimental trajectories to guide subsequent exploration, and applies adaptive stopping decisions to terminate unproductive search paths within a closed-loop workflow governed by explicit efficiency-diversity trade-offs. Evaluated using real-world experiments spanning domains from machine learning to drug discovery, SelfAI consistently discovers high-quality solutions with substantially fewer redundant trials than classical optimization and recent LLM-based baselines. The proposed methods establish a general framework for organizing long-horizon scientific discovery and adaptive decision-making in complex scientific and engineering systems.
Authors: Yaswanth Chittepu, Raghavendra Addanki, Tung Mai, Anup Rao, Branislav Kveton
Abstract: The development of autonomous machine learning (ML) agents capable of end-to-end data science workflows represents a significant frontier in artificial intelligence. These agents must orchestrate complex sequences of data analysis, feature engineering, model selection, and hyperparameter optimization, tasks that require sophisticated planning and iteration. While recent work on building ML agents has explored using large language models (LLMs) for direct code generation, tool-augmented approaches offer greater modularity and reliability. However, existing tool-use benchmarks focus primarily on task-specific tool selection or argument extraction for tool invocation, failing to evaluate the sophisticated planning capabilities required for ML Agents. In this work, we introduce a comprehensive benchmark for evaluating tool-augmented ML agents using a curated set of 61 specialized tools and 15 tabular ML challenges from Kaggle. Our benchmark goes beyond traditional tool-use evaluation by incorporating an in-memory named object management, allowing agents to flexibly name, save, and retrieve intermediate results throughout the workflows. We demonstrate that standard ReAct-style approaches struggle to generate valid tool sequences for complex ML pipelines, and that tree search methods with LLM-based evaluation underperform due to inconsistent state scoring. To address these limitations, we propose two simple approaches: 1) using shaped deterministic rewards with structured textual feedback, and 2) decomposing the original problem into a sequence of sub-tasks, which significantly improves trajectory validity and task performance. Using GPT-4o, our approach improves over ReAct by 16.52 percentile positions, taking the median across all Kaggle challenges. We believe our work provides a foundation for developing more capable tool-augmented planning ML agents.
Authors: Yifan Zhang, Zixiang Chen, Yifeng Liu, Zhen Qin, Huizhuo Yuan, Kangping Xu, Yang Yuan, Quanquan Gu, Andrew Chi-Chih Yao
Abstract: We present GRAPE (Group Representational Position Encoding), a unified framework for positional encoding based on group actions. GRAPE unifies two families of mechanisms: (i) multiplicative rotations (Multiplicative GRAPE) in $\operatorname{SO}(d)$ and (ii) additive logit biases (Additive GRAPE) arising from unipotent actions in the general linear group $\mathrm{GL}$. In Multiplicative GRAPE, a position $n \in \mathbb{Z}$ (or $t \in \mathbb{R}$) acts as $\mathbf{G}(n) = \exp(n \, \omega \, \mathbf{L})$ with a rank-2 skew-symmetric generator $\mathbf{L} \in \mathbb{R}^{d \times d}$, yielding a relative, compositional, norm-preserving map with a closed-form matrix exponential. RoPE is recovered exactly when the $d/2$ planes correspond to canonical coordinate pairs with a log-uniform spectrum. Learned commuting subspaces and compact non-commuting mixtures strictly extend this geometry to capture cross-subspace feature coupling at $O(d)$ and $O(r d)$ cost per head, respectively. In Additive GRAPE, additive logits arise from rank-1 (or low-rank) unipotent actions, recovering ALiBi and the Forgetting Transformer (FoX) as exact special cases while preserving an exact relative law and streaming cacheability. Overall, GRAPE provides a principled design space for positional geometry in long-context models, subsuming RoPE and ALiBi as special cases. Project page: https://github.com/model-architectures/GRAPE.
Authors: Koffi O. Ayena
Abstract: We present SiLU network constructions whose approximation efficiency depends critically on proper hyperparameter tuning. For the square function $x^2$, with optimally chosen shift $a$ and scale $\beta$, we achieve approximation error $\varepsilon$ using a two-layer network of constant width, where weights scale as $\beta^{\pm k}$ with $k = \mathcal{O}(\ln(1/\varepsilon))$. We then extend this approach through functional composition to Sobolev spaces, we obtain networks with depth $\mathcal{O}(1)$ and $\mathcal{O}(\varepsilon^{-d/n})$ parameters under optimal hyperparameters settings. Our work highlights the trade-off between architectural depth and activation parameter optimization in neural network approximation theory.
Authors: Luca Miglior, Matteo Tolloso, Alessio Gravina, Davide Bacciu
Abstract: Effectively capturing long-range interactions remains a fundamental yet unresolved challenge in graph neural network (GNN) research, critical for applications across diverse fields of science. To systematically address this, we introduce ECHO (Evaluating Communication over long HOps), a novel benchmark specifically designed to rigorously assess the capabilities of GNNs in handling very long-range graph propagation. ECHO includes three synthetic graph tasks, namely single-source shortest paths, node eccentricity, and graph diameter, each constructed over diverse and structurally challenging topologies intentionally designed to introduce significant information bottlenecks. ECHO also includes two real-world datasets, ECHO-Charge and ECHO-Energy, which define chemically grounded benchmarks for predicting atomic partial charges and molecular total energies, respectively, with reference computations obtained at the density functional theory (DFT) level. Both tasks inherently depend on capturing complex long-range molecular interactions. Our extensive benchmarking of popular GNN architectures reveals clear performance gaps, emphasizing the difficulty of true long-range propagation and highlighting design choices capable of overcoming inherent limitations. ECHO thereby sets a new standard for evaluating long-range information propagation, also providing a compelling example for its need in AI for science.
Authors: Daniel M. Jimenez-Gutierrez, Mehrdad Hassanzadeh, David Solans, Mohammed Elbamby, Nicolas Kourtellis, Aris Anagnostopoulos, Ioannis Chatzigiannakis, Andrea Vitaletti
Abstract: Federated learning (FL) supports privacy-preserving, decentralized machine learning (ML) model training by keeping data on client devices. However, non-independent and identically distributed (non-IID) data across clients biases updates and degrades performance. To alleviate these issues, we propose Clust-PSI-PFL, a clustering-based personalized FL framework that uses the Population Stability Index (PSI) to quantify the level of non-IID data. We compute a weighted PSI metric, $WPSI^L$, which we show to be more informative than common non-IID metrics (Hellinger, Jensen-Shannon, and Earth Mover's distance). Using PSI features, we form distributionally homogeneous groups of clients via K-means++; the number of optimal clusters is chosen by a systematic silhouette-based procedure, typically yielding few clusters with modest overhead. Across six datasets (tabular, image, and text modalities), two partition protocols (Dirichlet with parameter $\alpha$ and Similarity with parameter S), and multiple client sizes, Clust-PSI-PFL delivers up to 18% higher global accuracy than state-of-the-art baselines and markedly improves client fairness by a relative improvement of 37% under severe non-IID data. These results establish PSI-guided clustering as a principled, lightweight mechanism for robust PFL under label skew.
Authors: Mohammad Meymani, Roozbeh Razavi-Far
Abstract: Machine learning is a powerful tool enabling full automation of a huge number of tasks without explicit programming. Despite recent progress of machine learning in different domains, these models have shown vulnerabilities when they are exposed to adversarial threats. Adversarial threats aim to hinder the machine learning models from satisfying their objectives. They can create adversarial perturbations, which are imperceptible to humans' eyes but have the ability to cause misclassification during inference. In this paper, we propose a defense system, which devises an adversarial training module within mixture-of-experts architecture to enhance its robustness against white-box evasion attacks. In our proposed defense system, we use nine pre-trained classifiers (experts) with ResNet-18 as their backbone. During end-to-end training, the parameters of all experts and the gating mechanism are jointly updated allowing further optimization of the experts. Our proposed defense system outperforms state-of-the-art MoE-based defenses under strong white-box FGSM and PGD evaluation on CIFAR-10 and SVHN.
Authors: Erin Carson, Xinye Chen
Abstract: We propose a reinforcement learning (RL) framework for adaptive precision tuning of linear solvers, and can be extended to general algorithms. The framework is formulated as a contextual bandit problem and solved using incremental action-value estimation with a discretized state space to select optimal precision configurations for computational steps, balancing precision and computational efficiency. To verify its effectiveness, we apply the framework to iterative refinement for solving linear systems $Ax = b$. In this application, our approach dynamically chooses precisions based on calculated features from the system. In detail, a Q-table maps discretized features (e.g., approximate condition number and matrix norm)to actions (chosen precision configurations for specific steps), optimized via an epsilon-greedy strategy to maximize a multi-objective reward balancing accuracy and computational cost. Empirical results demonstrate effective precision selection, reducing computational cost while maintaining accuracy comparable to double-precision baselines. The framework generalizes to diverse out-of-sample data and offers insight into utilizing RL precision selection for other numerical algorithms, advancing mixed-precision numerical methods in scientific computing. To the best of our knowledge, this is the first work on precision autotuning with RL and verified on unseen datasets.
Authors: Siba Smarak Panigrahi, Jovana Videnovi\'c, Maria Brbi\'c
Abstract: LLM-based reasoning models have enabled the development of agentic systems that act as co-scientists, assisting in multi-step scientific analysis. However, evaluating these systems is challenging, as it requires realistic, end-to-end research scenarios that integrate data analysis, interpretation, and the generation of new insights from the experimental data. To address this limitation, we introduce HeurekaBench, a framework to create benchmarks with exploratory, open-ended research questions for experimental datasets. Each such question is grounded in a scientific study and its corresponding code repository, and is created using a semi-automated pipeline that leverages multiple LLMs to extract insights and generate candidate workflows, which are then verified against reported findings. We instantiate the framework in single-cell biology to obtain sc-HeurekaBench benchmark and use it to compare state-of-the-art single-cell agents. We further showcase the benefits of our benchmark for quantitatively analyzing current design choices in agentic systems. We find that the addition of a critic module can improve ill-formed responses for open-source LLM-based agents by up to 22% and close the gap with their closed-source counterparts. Overall, HeurekaBench sets a path toward rigorous, end-to-end evaluation of scientific agents, grounding benchmark construction in real scientific workflows.
Authors: Joonwon Seo
Abstract: This monograph introduces a novel approach to polyphonic music generation by addressing the "Missing Middle" problem through structural inductive bias. Focusing on Beethoven's piano sonatas as a case study, we empirically verify the independence of pitch and hand attributes using normalized mutual information (NMI=0.167) and propose the Smart Embedding architecture, achieving a 48.30% reduction in parameters. We provide rigorous mathematical proofs using information theory (negligible loss bounded at 0.153 bits), Rademacher complexity (28.09% tighter generalization bound), and category theory to demonstrate improved stability and generalization. Empirical results show a 9.47% reduction in validation loss, confirmed by SVD analysis and an expert listening study (N=53). This dual theoretical and applied framework bridges gaps in AI music generation, offering verifiable insights for mathematically grounded deep learning.
Authors: Sucheta Ghosh, Felix Dietrich, Zahra Monfared
Abstract: We introduce a two-stage multitask learning framework for analyzing Electroencephalography (EEG) signals that integrates denoising, dynamical modeling, and representation learning. In the first stage, a denoising autoencoder is trained to suppress artifacts and stabilize temporal dynamics, providing robust signal representations. In the second stage, a multitask architecture processes these denoised signals to achieve three objectives: motor imagery classification, chaotic versus non-chaotic regime discrimination using Lyapunov exponent-based labels, and self-supervised contrastive representation learning with NT-Xent loss. A convolutional backbone combined with a Transformer encoder captures spatial-temporal structure, while the dynamical task encourages sensitivity to nonlinear brain dynamics. This staged design mitigates interference between reconstruction and discriminative goals, improves stability across datasets, and supports reproducible training by clearly separating noise reduction from higher-level feature learning. Empirical studies show that our framework not only enhances robustness and generalization but also surpasses strong baselines and recent state-of-the-art methods in EEG decoding, highlighting the effectiveness of combining denoising, dynamical features, and self-supervised learning.
Authors: Kecheng Cai, Chao Peng, Chenyang Xu, Xia Chen, Yi Wang, Shuo Shi, Qiyuan Liang
Abstract: Quality of Service (QoS) prediction is one of the most fundamental problems in service computing and personalized recommendation. In the problem, there is a set of users and services, each associated with a set of descriptive features. Interactions between users and services produce feedback values, typically represented as numerical QoS metrics such as response time or availability. Given the observed feedback for a subset of user-service pairs, the goal is to predict the QoS values for the remaining pairs. A key challenge in QoS prediction is the inherent sparsity of user-service interactions, as only a small subset of feedback values is typically observed. To address this, we propose a self-augmented strategy that leverages a model's own predictions for iterative refinement. In particular, we partially mask the predicted values and feed them back into the model to predict again. Building on this idea, we design a self-augmented mixture-of-experts model, where multiple expert networks iteratively and collaboratively estimate QoS values. We find that the iterative augmentation process naturally aligns with the MoE architecture by enabling inter-expert communication: in the second round, each expert receives the first-round predictions and refines its output accordingly. Experiments on benchmark datasets show that our method outperforms existing baselines and achieves competitive results.
Authors: Alessandro Londei, Matteo Benati, Denise Lanzieri, Vittorio Loreto
Abstract: Self-Organizing Maps (SOMs) provide topology-preserving projections of high-dimensional data, yet their use as generative models remains largely unexplored. We show that the activation pattern of a SOM -- the squared distances to its prototypes -- can be \emph{inverted} to recover the exact input, following from a classical result in Euclidean distance geometry: a point in $D$ dimensions is uniquely determined by its distances to $D{+}1$ affinely independent references. We derive the corresponding linear system and characterize the conditions under which inversion is well-posed. Building on this mechanism, we introduce the \emph{Manifold-Aware Unified SOM Inversion and Control} (MUSIC) update rule, which modifies squared distances to selected prototypes while preserving others, producing controlled, semantically meaningful trajectories aligned with the SOM's piecewise-linear structure. Tikhonov regularization stabilizes the update and ensures smooth motion in high dimensions. Unlike variational or diffusion-based generative models, MUSIC requires no sampling, latent priors, or learned decoders: it operates entirely on prototype geometry. If no perturbation is applied, inversion recovers the exact input; when a target prototype or cluster is specified, MUSIC produces coherent semantic transitions. We validate the framework on synthetic Gaussian mixtures, MNIST digits, and the Labeled Faces in the Wild dataset. Across all settings, MUSIC trajectories maintain high classifier confidence, produce significantly sharper intermediate images than linear interpolation, and reveal an interpretable geometric structure of the learned map.
Authors: Akila Sampath, Vandana Janeja, Jianwu Wang
Abstract: The accurate estimation of Arctic snow depth remains a critical time-varying inverse problem due to the extreme scarcity and noise inherent in associated sea ice parameters. Existing process-based and data-driven models are either highly sensitive to sparse data or lack the physical interpretability required for climate-critical applications. To address this gap, we introduce PhysE-Inv, a novel framework that integrates a sophisticated sequential architecture, an LSTM Encoder-Decoder with Multi-head Attention and physics-guided contrastive learning, with physics-guided inference.Our core innovation lies in a surjective, physics-constrained inversion methodology. This methodology first leverages the hydrostatic balance forward model as a target-formulation proxy, enabling effective learning in the absence of direct $h_s$ ground truth; second, it uses reconstruction physics regularization over a latent space to dynamically discover hidden physical parameters from noisy, incomplete time-series input. Evaluated against state-of-the-art baselines, PhysE-Inv significantly improves prediction performance, reducing error by 20\% while demonstrating superior physical consistency and resilience to data sparsity compared to empirical methods. This approach pioneers a path for noise-tolerant, interpretable inverse modeling, with wide applicability in geospatial and cryospheric domains.
Authors: Liheng Yu, Zhe Zhao, Yuxuan Wang, Pengkun Wang, Xiaofeng Cao, Binwu Wang, Yang Wang
Abstract: Machine unlearning, which aims to efficiently remove the influence of specific data from trained models, is crucial for upholding data privacy regulations like the ``right to be forgotten". However, existing research predominantly evaluates unlearning methods on relatively balanced forget sets. This overlooks a common real-world scenario where data to be forgotten, such as a user's activity records, follows a long-tailed distribution. Our work is the first to investigate this critical research gap. We find that in such long-tailed settings, existing methods suffer from two key issues: \textit{Heterogeneous Unlearning Deviation} and \textit{Skewed Unlearning Deviation}. To address these challenges, we propose FaLW, a plug-and-play, instance-wise dynamic loss reweighting method. FaLW innovatively assesses the unlearning state of each sample by comparing its predictive probability to the distribution of unseen data from the same class. Based on this, it uses a forgetting-aware reweighting scheme, modulated by a balancing factor, to adaptively adjust the unlearning intensity for each sample. Extensive experiments demonstrate that FaLW achieves superior performance.
Authors: Paul Whitten, Francis Wolff, Chris Papachristou
Abstract: Hardware trojans are malicious circuits which compromise the functionality and security of an integrated circuit (IC). These circuits are manufactured directly into the silicon and cannot be fixed by security patches like software. The solution would require a costly product recall by replacing the IC and hence, early detection in the design process is essential. Hardware detection at best provides statistically based solutions with many false positives and false negatives. These detection methods require more thorough explainable analysis to filter out false indicators. Existing explainability methods developed for general domains like image classification may not provide the actionable insights that hardware engineers need. A question remains: How do domain-aware property analysis, model-agnostic case-based reasoning, and model-agnostic feature attribution techniques compare for hardware security applications? This work compares three categories of explainability for gate-level hardware trojan detection on the Trust-Hub benchmark dataset: (1) domain-aware property-based analysis of 31 circuit-specific features derived from gate fanin patterns, flip-flop distances, and primary Input/Output (I/O) connectivity; (2) model-agnostic case-based reasoning using k-nearest neighbors for precedent-based explanations; and (3) model-agnostic feature attribution methods (Local Interpretable Model-agnostic Explanations (LIME), SHapley Additive exPlanations (SHAP), gradient) that provide generic importance scores without circuit-level context.
Authors: Jialei Liu, C. Emre Koksal, Ming Shi
Abstract: We study a bi-level online provisioning and scheduling problem motivated by network resource allocation, where provisioning decisions are made at a slow time scale while queue-/state-dependent scheduling is performed at a fast time scale. We model this two-time-scale interaction using an upper-level online convex optimization (OCO) problem and a lower-level constrained Markov decision process (CMDP). Existing OCO typically assumes stateless decisions and thus cannot capture MDP network dynamics such as queue evolution. Meanwhile, CMDP algorithms typically assume a fixed constraint threshold, whereas in provisioning-and-scheduling systems, the threshold varies with online budget decisions. To address these gaps, we study bi-level OCO-CMDP learning under switching costs (budget reprovisioning/system reconfiguration) and cross-level constraints that couple budgets to scheduling decisions. Our new algorithm solves this learning problem via several non-trivial developments, including a carefully designed dual feedback that returns the budget multiplier as sensitivity information for the upper-level update and a lower level that solves a budget-adaptive safe exploration problem via an extended occupancy-measure linear program. We establish near-optimal regret and high-probability satisfaction of the cross-level constraints.
Authors: Seonghwi Kim, Sung Ho Jo, Wooseok Ha, Minwoo Chae
Abstract: Unsupervised domain adaptation (UDA) is a statistical learning problem when the distribution of training (source) data is different from that of test (target) data. In this setting, one has access to labeled data only from the source domain and unlabeled data from the target domain. The central objective is to leverage the source data and the unlabeled target data to build models that generalize to the target domain. Despite its potential, existing UDA approaches often struggle in practice, particularly in scenarios where the target domain offers only limited unlabeled data or spurious correlations dominate the source domain. To address these challenges, we propose a novel distributionally robust learning framework that models uncertainty in both the covariate distribution and the conditional label distribution. Our approach is motivated by the multi-source domain adaptation setting but is also directly applicable to the single-source scenario, making it versatile in practice. We develop an efficient learning algorithm that can be seamlessly integrated with existing UDA methods. Extensive experiments under various distribution shift scenarios show that our method consistently outperforms strong baselines, especially when target data are extremely scarce.
Authors: Yuxin Lu, Zhen Peng, Xiqiang Xia, Jie Wang
Abstract: Against the backdrop of the global green transition and "dual carbon" goals, mining industry chain enterprises are pivotal entities in terms of resource consumption and environmental impact. Their environmental performance directly affects regional ecological security and is closely tied to national resource strategies and green transformation outcomes. Ensuring the authenticity and reliability of their environmental disclosure is thus a core and urgent issue for sustainable development and national strategic objectives.From a corporate governance perspective, this study examines equity balance as a fundamental governance mechanism, investigating its inhibitory effect on greenwashing behavior among these enterprises and the underlying pathways involved. Methodologically, the paper innovatively employs a Variational Autoencoder (VAE) and a Double Machine Learning (DML) model to construct counterfactual scenarios, mitigating endogeneity concerns and precisely identifying the causal relationship between equity balance and greenwashing. The findings indicate, first, a significant negative causal relationship between equity balance and corporate greenwashing, confirming its substantive governance effect. Second, this inhibitory effect exhibits notable heterogeneity, manifesting more strongly in western regions, upstream segments of the industrial chain, and industries with high environmental sensitivity. Third, the governance effect demonstrates clear temporal dynamics, with the strongest impact occurring in the current period, followed by a diminishing yet statistically significant lagged effect, and ultimately a stable long-term cumulative influence. Finally, mechanism analysis reveals that equity balance operates through three distinct channels to curb greenwashing: alleviating management performance pressure, enhancing the stability of the executive team, and intensifying media scrutiny.
Authors: Dung Anh Hoang, Cuong Pham anh Trung Le, Jianfei Cai, Thanh-Toan Do
Abstract: Diffusion models have shown remarkable performance in image synthesis by progressively estimating a smooth transition from a Gaussian distribution of noise to a real image. Unfortunately, their practical deployment is limited by slow inference speed, high memory usage, and the computational demands of the noise estimation process. Post-training quantization (PTQ) emerges as a promising solution to accelerate sampling and reduce memory overhead for diffusion models. Existing PTQ methods for diffusion models typically apply uniform weights to calibration samples across timesteps, which is sub-optimal since data at different timesteps may contribute differently to the diffusion process. Additionally, due to varying activation distributions and gradients across timesteps, a uniform quantization approach is sub-optimal. Each timestep requires a different gradient direction for optimal quantization, and treating them equally can lead to conflicting gradients that degrade performance. In this paper, we propose a novel PTQ method that addresses these challenges by assigning appropriate weights to calibration samples. Specifically, our approach learns to assign optimal weights to calibration samples to align the quantized model's gradients across timesteps, facilitating the quantization process. Extensive experiments on CIFAR-10, LSUN-Bedrooms, and ImageNet demonstrate the superiority of our method compared to other PTQ methods for diffusion models.
Authors: Weiqing He, Xiang Li, Li Shen, Weijie Su, Qi Long
Abstract: Watermarking is a principled approach for tracing the provenance of large language model (LLM) outputs, but its deployment in practice is hindered by inference inefficiency. Speculative sampling accelerates inference, with efficiency improving as the acceptance rate between draft and target models increases. Yet recent work reveals a fundamental trade-off: higher watermark strength reduces acceptance, preventing their simultaneous achievement. We revisit this trade-off and show it is not absolute. We introduce a quantitative measure of watermark strength that governs statistical detectability and is maximized when tokens are deterministic functions of pseudorandom numbers. Using this measure, we fully characterize the trade-off as a constrained optimization problem and derive explicit Pareto curves for two existing watermarking schemes. Finally, we introduce a principled mechanism that injects pseudorandomness into draft-token acceptance, ensuring maximal watermark strength while maintaining speculative sampling efficiency. Experiments further show that this approach improves detectability without sacrificing efficiency. Our findings uncover a principle that unites speculative sampling and watermarking, paving the way for their efficient and practical deployment.
Authors: Stefanos Pertigkiozoglou, Mircea Petrache, Shubhendu Trivedi, Kostas Daniilidis
Abstract: Equivariant neural networks exploit underlying task symmetries to improve generalization, but strict equivariance constraints can induce more complex optimization dynamics that can hinder learning. Prior work addresses these limitations by relaxing strict equivariance during training, but typically relies on prespecified, explicit, or implicit target levels of relaxation for each network layer, which are task-dependent and costly to tune. We propose Recurrent Equivariant Constraint Modulation (RECM), a layer-wise constraint modulation mechanism that learns appropriate relaxation levels solely from the training signal and the symmetry properties of each layer's input-target distribution, without requiring any prior knowledge about the task-dependent target relaxation level. We demonstrate that under the proposed RECM update, the relaxation level of each layer provably converges to a value upper-bounded by its symmetry gap, namely the degree to which its input-target distribution deviates from exact symmetry. Consequently, layers processing symmetric distributions recover full equivariance, while those with approximate symmetries retain sufficient flexibility to learn non-symmetric solutions when warranted by the data. Empirically, RECM outperforms prior methods across diverse exact and approximate equivariant tasks, including the challenging molecular conformer generation on the GEOM-Drugs dataset.
Authors: Soyeon Hong, Jinchan Kim, Jaegook You, Seungtaek Choi, Suha Kwak, Hyunsouk Cho
Abstract: Expanding multimodal representations to novel modalities is constrained by reliance on large-scale paired datasets (e.g., text-image, text-audio, text-3D, text-molecule), which are costly and often infeasible in domains requiring expert annotation such as medical imaging and molecular analysis. We introduce TextME, the first text-only modality expansion framework, to the best of our knowledge, projecting diverse modalities into LLM embedding space as a unified anchor. Our approach exploits the geometric structure of pretrained contrastive encoders to enable zero-shot cross-modal transfer using only text descriptions, without paired supervision. We empirically validate that such consistent modality gaps exist across image, video, audio, 3D, X-ray, and molecular domains, demonstrating that text-only training can preserve substantial performance of pretrained encoders. We further show that our framework enables emergent cross-modal retrieval between modality pairs not explicitly aligned during training (e.g., audio-to-image, 3D-to-image). These results establish text-only training as a practical alternative to paired supervision for modality expansion.
Authors: Cristian Manca, Christian Scano, Giorgio Piras, Fabio Brau, Maura Pintor, Battista Biggio
Abstract: Machine learning-based anomaly detection systems are increasingly being adopted in 5G Core networks to monitor complex, high-volume traffic. However, most existing approaches are evaluated under strong assumptions that rarely hold in operational environments, notably the availability of independent and identically distributed (IID) data and the absence of adaptive attackers. In this work, we study the problem of detecting 5G attacks \textit{in the wild}, focusing on realistic deployment settings. We propose a set of Security-Aware Guidelines for Evaluating anomaly detectors in 5G Core Network (SAGE-5GC), driven by domain knowledge and consideration of potential adversarial threats. Using a realistic 5G Core dataset, we first train several anomaly detectors and assess their baseline performance against standard 5GC control-plane cyberattacks targeting PFCP-based network services. We then extend the evaluation to adversarial settings, where an attacker tries to manipulate the observable features of the network traffic to evade detection, under the constraint that the intended functionality of the malicious traffic is preserved. Starting from a selected set of controllable features, we analyze model sensitivity and adversarial robustness through randomized perturbations. Finally, we introduce a practical optimization strategy based on genetic algorithms that operates exclusively on attacker-controllable features and does not require prior knowledge of the underlying detection model. Our experimental results show that adversarially crafted attacks can substantially degrade detection performance, underscoring the need for robust, security-aware evaluation methodologies for anomaly detection in 5G networks deployed in the wild.
Authors: Kevin Han, Yuhang Zhou, Mingze Gao, Gedi Zhou, Serena Li, Abhishek Kumar, Xiangjun Fan, Weiwei Li, Lizhu Zhang
Abstract: Reinforcement Learning with Verifiable Rewards (RLVR) has proven effective for enhancing the reasoning capabilities of Large Language Models (LLMs). However, dominant approaches like Group Relative Policy Optimization (GRPO) face critical stability challenges: they suffer from high estimator variance under computational constraints (small group sizes) and vanishing gradient signals in saturated failure regimes where all responses yield identical zero rewards. To address this, we propose Empirical Bayes Policy Optimization (EBPO), a novel framework that regularizes local group-based baselines by borrowing strength from the policy's accumulated global statistics. Instead of estimating baselines in isolation, EBPO employs a shrinkage estimator that dynamically balances local group statistics with a global prior updated via Welford's online algorithm. Theoretically, we demonstrate that EBPO guarantees strictly lower Mean Squared Error (MSE), bounded entropy decay, and non-vanishing penalty signals in failure scenarios compared to GRPO. Empirically, EBPO consistently outperforms GRPO and other established baselines across diverse benchmarks, including AIME and OlympiadBench. Notably, EBPO exhibits superior training stability, achieving high-performance gains even with small group sizes, and benefits significantly from difficulty-stratified curriculum learning.
Authors: Jiaqing Chen, Nicholas Hadler, Tiankai Xie, Rostyslav Hnatyshyn, Caleb Geniesse, Yaoqing Yang, Michael W. Mahoney, Talita Perciano, John F. Hartwig, Ross Maciejewski, Gunther H. Weber
Abstract: Loss landscapes are a powerful tool for understanding neural network optimization and generalization, yet traditional low-dimensional analyses often miss complex topological features. We present Landscaper, an open-source Python package for arbitrary-dimensional loss landscape analysis. Landscaper combines Hessian-based subspace construction with topological data analysis to reveal geometric structures such as basin hierarchy and connectivity. A key component is the Saddle-Minimum Average Distance (SMAD) for quantifying landscape smoothness. We demonstrate Landscaper's effectiveness across various architectures and tasks, including those involving pre-trained language models, showing that SMAD captures training transitions, such as landscape simplification, that conventional metrics miss. We also illustrate Landscaper's performance in challenging chemical property prediction tasks, where SMAD can serve as a metric for out-of-distribution generalization, offering valuable insights for model diagnostics and architecture design in data-scarce scientific machine learning scenarios.
Authors: Rui Wu, Li YongJun
Abstract: Generative modeling typically seeks the path of least action via deterministic flows (ODE). While effective for in-distribution tasks, we argue that these deterministic paths become brittle under causal interventions, which often require transporting probability mass across low-density regions ("off-manifold") where the vector field is ill-defined. This leads to numerical instability and the pathology of anticipatory control. In this work, we introduce the Causal Schrodinger Bridge (CSB), a framework that reformulates counterfactual inference as Entropic Optimal Transport. By leveraging diffusion processes (SDEs), CSB enables probability mass to robustly "tunnel" through support mismatches while strictly enforcing structural admissibility. We prove the Structural Decomposition Theorem, showing that the global high-dimensional bridge factorizes exactly into local, robust transitions. This theorem provides a principled resolution to the Information Bottleneck that plagues monolithic architectures in high dimensions. We empirically validate CSB on a full-rank causal system (d=10^5, intrinsic rank 10^5), where standard structure-blind MLPs fail to converge (MSE ~0.31). By physically implementing the structural decomposition, CSB achieves high-fidelity transport (MSE ~0.06) in just 73.73 seconds on a single GPU. This stands in stark contrast to structure-agnostic O(d^3) baselines, estimated to require over 6 years. Our results demonstrate that CSB breaks the Curse of Dimensionality through structural intelligence, offering a scalable foundation for high-stakes causal discovery in 10^5-node systems. Code is available at: https://github.com/cochran1/causal-schrodinger-bridge
Authors: Paul Saegert, Ullrich K\"othe
Abstract: Symbolic regression (SR) aims to discover interpretable analytical expressions that accurately describe observed data. Amortized SR promises to be much more efficient than the predominant genetic programming SR methods, but currently struggles to scale to realistic scientific complexity. We find that a key obstacle is the lack of a fast reduction of equivalent expressions to a concise normalized form. Amortized SR has addressed this by general-purpose Computer Algebra Systems (CAS) like SymPy, but the high computational cost severely limits training and inference speed. We propose SimpliPy, a rule-based simplification engine achieving a 100-fold speed-up over SymPy at comparable quality. This enables substantial improvements in amortized SR, including scalability to much larger training sets, more efficient use of the per-expression token budget, and systematic training set decontamination with respect to equivalent test expressions. We demonstrate these advantages in our Flash-ANSR framework, which achieves much better accuracy than amortized baselines (NeSymReS, E2E) on the FastSRB benchmark. Moreover, it performs on par with state-of-the-art direct optimization (PySR) while recovering more concise instead of more complex expressions with increasing inference budget.
Authors: Jinbo Wang, Binghui Li, Zhanpeng Zhou, Mingze Wang, Yuxuan Sun, Jiaqi Zhang, Xunliang Cai, Lei Wu
Abstract: Batch size scheduling (BSS) plays a critical role in large-scale deep learning training, influencing both optimization dynamics and computational efficiency. Yet, its theoretical foundations remain poorly understood. In this work, we show that the functional scaling law (FSL) framework introduced in Li et al. (2025a) provides a principled lens for analyzing BSS. Specifically, we characterize the optimal BSS under a fixed data budget and show that its structure depends sharply on task difficulty. For easy tasks, optimal schedules keep increasing batch size throughout. In contrast, for hard tasks, the optimal schedule maintains small batch sizes for most of training and switches to large batches only in a late stage. To explain the emergence of late switching, we uncover a dynamical mechanism -- the fast catch-up effect -- which also manifests in large language model (LLM) pretraining. After switching from small to large batches, the loss rapidly aligns with the constant large-batch trajectory. Using FSL, we show that this effect stems from rapid forgetting of accumulated gradient noise, with the catch-up speed determined by task difficulty. Crucially, this effect implies that large batches can be safely deferred to late training without sacrificing performance, while substantially reducing data consumption. Finally, extensive LLM pretraining experiments -- covering both Dense and MoE architectures with up to 1.1B parameters and 1T tokens -- validate our theoretical predictions. Across all settings, late-switch schedules consistently outperform constant-batch and early-switch baselines.
Authors: Hani Beirami, M M Manjurul Islam
Abstract: We investigate how formal temporal logic specifications can enhance the safety and robustness of reinforcement learning (RL) control in aerospace applications. Using the open source AeroBench F-16 simulation benchmark, we train a Proximal Policy Optimization (PPO) agent to regulate engine throttle and track commanded airspeed. The control objective is encoded as a Signal Temporal Logic (STL) requirement to maintain airspeed within a prescribed band during the final seconds of each maneuver. To enforce this specification at run time, we introduce a conformal STL shield that filters the RL agent's actions using online conformal prediction. We compare three settings: (i) PPO baseline, (ii) PPO with a classical rule-based STL shield, and (iii) PPO with the proposed conformal shield, under both nominal conditions and a severe stress scenario involving aerodynamic model mismatch, actuator rate limits, measurement noise, and mid-episode setpoint jumps. Experiments show that the conformal shield preserves STL satisfaction while maintaining near baseline performance and providing stronger robustness guarantees than the classical shield. These results demonstrate that combining formal specification monitoring with data driven RL control can substantially improve the reliability of autonomous flight control in challenging environments.
Authors: Tianyu Xiong, Skylar Wurster, Han-Wei Shen
Abstract: Implicit Neural Representations (INRs) have emerged as promising surrogates for large 3D scientific simulations due to their ability to continuously model spatial and conditional fields, yet they face a critical fidelity-speed dilemma: deep MLPs suffer from high inference cost, while efficient embedding-based models lack sufficient expressiveness. To resolve this, we propose the Decoupled Representation Refinement (DRR) architectural paradigm. DRR leverages a deep refiner network, alongside non-parametric transformations, in a one-time offline process to encode rich representations into a compact and efficient embedding structure. This approach decouples slow neural networks with high representational capacity from the fast inference path. We introduce DRR-Net, a simple network that validates this paradigm, and a novel data augmentation strategy, Variational Pairs (VP) for improving INRs under complex tasks like high-dimensional surrogate modeling. Experiments on several ensemble simulation datasets demonstrate that our approach achieves state-of-the-art fidelity, while being up to 27$\times$ faster at inference than high-fidelity baselines and remaining competitive with the fastest models. The DRR paradigm offers an effective strategy for building powerful and practical neural field surrogates and \rev{INRs in broader applications}, with a minimal compromise between speed and quality.
Authors: Samira Nazari, Mohammad Saeed Almasi, Mahdi Taheri, Ali Azarpeyvand, Ali Mokhtari, Ali Mahani, Christian Herglotz
Abstract: This work presents HAWX, a hardware-aware scalable exploration framework that employs multi-level sensitivity scoring at different DNN abstraction levels (operator, filter, layer, and model) to guide selective integration of heterogeneous AxC blocks. Supported by predictive models for accuracy, power, and area, HAWX accelerates the evaluation of candidate configurations, achieving over 23* speedup in a layer-level search with two candidate approximate blocks and more than (3*106)* speedup at the filter-level search only for LeNet-5, while maintaining accuracy comparable to exhaustive search. Experiments across state-of-the-art DNN benchmarks such as VGG-11, ResNet-18, and EfficientNetLite demonstrate that the efficiency benefits of HAWX scale exponentially with network size. The HAWX hardware-aware search algorithm supports both spatial and temporal accelerator architectures, leveraging either off-the-shelf approximate components or customized designs.
Authors: Jim Zhao, Tin Sum Cheng, Wojciech Masarczyk, Aurelien Lucchi
Abstract: Neural Collapse (NC) refers to the emergence of highly symmetric geometric structures in the representations of deep neural networks during the terminal phase of training. Despite its prevalence, the theoretical understanding of NC remains limited. Existing analyses largely ignore the role of the optimizer, thereby suggesting that NC is universal across optimization methods. In this work, we challenge this assumption and demonstrate that the choice of optimizer plays a critical role in the emergence of NC. The phenomenon is typically quantified through NC metrics, which, however, are difficult to track and analyze theoretically. To overcome this limitation, we introduce a novel diagnostic metric, NC0, whose convergence to zero is a necessary condition for NC. Using NC0, we provide theoretical evidence that NC cannot emerge under decoupled weight decay in adaptive optimizers, as implemented in AdamW. Concretely, we prove that SGD, SignGD with coupled weight decay (a special case of Adam), and SignGD with decoupled weight decay (a special case of AdamW) exhibit qualitatively different NC0 dynamics. Also, we show the accelerating effect of momentum on NC (beyond convergence of train loss) when trained with SGD, being the first result concerning momentum in the context of NC. Finally, we conduct extensive empirical experiments consisting of 3,900 training runs across various datasets, architectures, optimizers, and hyperparameters, confirming our theoretical results. This work provides the first theoretical explanation for optimizer-dependent emergence of NC and highlights the overlooked role of weight-decay coupling in shaping the implicit biases of optimizers.
Authors: Nikunj Gupta, James Zachary Hare, Jesse Milzman, Rajgopal Kannan, Viktor Prasanna
Abstract: Coordinating actions is the most fundamental form of cooperation in multi-agent reinforcement learning (MARL). Successful decentralized decision-making often depends not only on good individual actions, but on selecting compatible actions across agents to synchronize behavior, avoid conflicts, and satisfy global constraints. In this paper, we propose Action Graph Policies (AGP), that model dependencies among agents' available action choices. It constructs, what we call, \textit{coordination contexts}, that enable agents to condition their decisions on global action dependencies. Theoretically, we show that AGPs induce a strictly more expressive joint policy compared to fully independent policies and can realize coordinated joint actions that are provably more optimal than greedy execution even from centralized value-decomposition methods. Empirically, we show that AGP achieves 80-95\% success on canonical coordination tasks with partial observability and anti-coordination penalties, where other MARL methods reach only 10-25\%. We further demonstrate that AGP consistently outperforms these baselines in diverse multi-agent environments.
Authors: Yicheng Lang, Changsheng Wang, Yihua Zhang, Mingyi Hong, Zheng Zhang, Wotao Yin, Sijia Liu
Abstract: Zeroth-order (ZO) optimization provides a gradient-free alternative to first-order (FO) methods by estimating gradients via finite differences of function evaluations, and has recently emerged as a memory-efficient paradigm for fine-tuning large-scale models by avoiding backpropagation. However, ZO optimization has a fundamental tension between accuracy and query efficiency. In this work, we show that ZO optimization can be substantially improved by unifying two complementary principles: (i) a projection-based subspace view that reduces gradient estimation variance by exploiting the intrinsic low-rank structure of model updates, and (ii) Muon-style spectral optimization that applies gradient orthogonalization to extract informative spectral structure from noisy ZO gradients. These findings form a unified framework of subspace gradient orthogonalization, which we instantiate in a new method, ZO-Muon, admitting a natural interpretation as a low-rank Muon optimizer in the ZO setting. Extensive experiments on large language models (LLMs) and vision transformers (ViTs) demonstrate that ZO-Muon significantly accelerates convergence and achieves a win-win improvement in accuracy and query/runtime efficiency. Notably, compared to the popular MeZO baseline, ZO-Muon requires only 24.7% of the queries to reach the same SST-2 performance for LLM fine-tuning, and improves accuracy by 25.1% on ViT-B fine-tuning on CIFAR-100.
Authors: Martin Andersson, Benny Avelin
Abstract: We develop theory and methods that use the graph Laplacian to analyze the geometry of the underlying manifold of datasets. Our theory provides theoretical guarantees and explicit bounds on the functional forms of the graph Laplacian when it acts on functions defined close to singularities of the underlying manifold. We use these explicit bounds to develop tests for singularities and propose methods that can be used to estimate geometric properties of singularities in the datasets.
Authors: Louis Grenioux, Maxence Noble, Marylou Gabri\'e, Alain Oliviero Durmus
Abstract: Building upon score-based learning, new interest in stochastic localization techniques has recently emerged. In these models, one seeks to noise a sample from the data distribution through a stochastic process, called observation process, and progressively learns a denoiser associated to this dynamics. Apart from specific applications, the use of stochastic localization for the problem of sampling from an unnormalized target density has not been explored extensively. This work contributes to fill this gap. We consider a general stochastic localization framework and introduce an explicit class of observation processes, associated with flexible denoising schedules. We provide a complete methodology, $\textit{Stochastic Localization via Iterative Posterior Sampling}$ (SLIPS), to obtain approximate samples of this dynamics, and as a by-product, samples from the target distribution. Our scheme is based on a Markov chain Monte Carlo estimation of the denoiser and comes with detailed practical guidelines. We illustrate the benefits and applicability of SLIPS on several benchmarks of multi-modal distributions, including Gaussian mixtures in increasing dimensions, Bayesian logistic regression and a high-dimensional field system from statistical-mechanics.
Authors: Xinyu Liu, Hai Zhang
Abstract: In this paper, we study the problem of learning one-dimensional Gaussian mixture models (GMMs) with a specific focus on estimating both the model order and the mixing distribution from independent and identically distributed (i.i.d.) samples. This paper establishes the optimal sampling complexity for model order estimation in one-dimensional Gaussian mixture models. We prove a fundamental lower bound on the number of samples required to correctly identify the number of components with high probability, showing that this limit depends critically on the separation between component means and the total number of components. We then propose a Fourier-based approach to estimate both the model order and the mixing distribution. Our algorithm utilizes Fourier measurements constructed from the samples, and our analysis demonstrates that its sample complexity matches the established lower bound, thereby confirming its optimality. Numerical experiments further show that our method outperforms conventional techniques in terms of efficiency and accuracy.
Authors: Saeed Masiha, Saber Salehkaleybar, Niao He, Negar Kiyavash, Patrick Thiran
Abstract: We study the local convergence rate of stochastic first-order methods under a local $\alpha$-Polyak-Lojasiewicz ($\alpha$-PL) condition in a neighborhood of a target connected component $\mathcal{M}$ of the local minimizer set. The parameter $\alpha \in [1,2]$ is the exponent of the gradient norm in the $\alpha$-PL inequality: $\alpha=2$ recovers the classical PL case, $\alpha=1$ corresponds to Holder-type error bounds, and intermediate values interpolate between these regimes. Our performance criterion is the number of oracle queries required to output $\hat{x}$ with $F(\hat{x})-l \le \varepsilon$, where $l := F(y)$ for any $y \in \mathcal{M}$. We work in a local regime where the algorithm is initialized near $\mathcal{M}$ and, with high probability, its iterates remain in that neighborhood. We establish a lower bound $\Omega(\varepsilon^{-2/\alpha})$ for all stochastic first-order methods in this regime, and we obtain a matching upper bound $\mathcal{O}(\varepsilon^{-2/\alpha})$ for $1 \le \alpha < 2$ via a SARAH-type variance-reduced method with time-varying batch sizes and step sizes. In the convex setting, assuming a local $\alpha$-PL condition on the $\varepsilon$-sublevel set, we further show a complexity lower bound $\widetilde{\Omega}(\varepsilon^{-2/\alpha})$ for reaching an $\varepsilon$-global optimum, matching the $\varepsilon$-dependence of known accelerated stochastic subgradient methods.
Authors: Pablo Bermejo, Paolo Braccia, Manuel S. Rudolph, Zo\"e Holmes, Lukasz Cincio, M. Cerezo
Abstract: Quantum Convolutional Neural Networks (QCNNs) are widely regarded as a promising model for Quantum Machine Learning (QML). In this work we tie their heuristic success to two facts. First, that when randomly initialized, they can only operate on the information encoded in low-bodyness measurements of their input states. And second, that they are commonly benchmarked on "locally-easy'' datasets whose states are precisely classifiable by the information encoded in these low-bodyness observables subspace. We further show that the QCNN's action on this subspace can be efficiently classically simulated by a classical algorithm equipped with Pauli shadows on the dataset. Indeed, we present a shadow-based simulation of QCNNs on up-to $1024$ qubits for phases of matter classification. Our results can then be understood as highlighting a deeper symptom of QML: Models could only be showing heuristic success because they are benchmarked on simple problems, for which their action can be classically simulated. This insight points to the fact that non-trivial datasets are a truly necessary ingredient for moving forward with QML. To finish, we discuss how our results can be extrapolated to classically simulate other architectures.
Authors: Dara Bahri, John Wieting
Abstract: Watermarking has recently emerged as an effective strategy for detecting the outputs of large language models (LLMs). Most existing schemes require white-box access to the model's next-token probability distribution, which is typically not accessible to downstream users of an LLM API. In this work, we propose a principled watermarking scheme that requires only the ability to sample sequences from the LLM (i.e. black-box access), boasts a distortion-free property, and can be chained or nested using multiple secret keys. We provide performance guarantees, demonstrate how it can be leveraged when white-box access is available, and show when it can outperform existing white-box schemes via comprehensive experiments.
Authors: Daniel Salnikov, Dan Leonte, Kevin Michalewicz
Abstract: A fundamental problem in modern supervised learning is computing reliable conditional prediction intervals in high-dimensional settings: existing methods often rely on restrictive modelling assumptions, do not scale as predictor dimension increases, or only guarantee marginal (population-level) rather than conditional (individual-level) coverage. We introduce the $\textit{lifted predictive model}$ (LPM), a new conditional representation, and propose the MAPS (Model-Agnostic Prediction Sets) algorithm that produces distribution-free conditional prediction intervals and adapts to any trained predictive model. Our procedure is bootstrap-based, scales to high-dimensional inputs and accounts for heteroscedastic errors. We establish the theoretical properties of the LPM, connect prediction accuracy to interval length, and provide sufficient conditions for asymptotic conditional coverage. We evaluate the finite-sample performance of MAPS in a simulation study, and apply our method to simulation-based inference and image classification. In the former, MAPS provides the first approach for debiasing neural Bayes estimators and constructing valid confidence intervals for model parameters given the estimators, at any desired level. In the latter, it provides the first approach that accounts for uncertainty in model calibration and label prediction.
Authors: Zihao Li, Dongqi Fu, Hengyu Liu, Jingrui He
Abstract: Hypergraphs naturally arise when studying group relations and have been widely used in the field of machine learning. To the best of our knowledge, the recently proposed edge-dependent vertex weights (EDVW) modeling is one of the most generalized modeling methods of hypergraphs, i.e., most existing hypergraph conceptual modeling methods can be generalized as EDVW hypergraphs without information loss. However, the relevant algorithmic developments on EDVW hypergraphs remain nascent: compared to the spectral theories for graphs, its formulations are incomplete, the spectral clustering algorithms are not well-developed, and the hypergraph Cheeger Inequality is not well-defined. To this end, deriving a unified random walk-based formulation, we propose our definitions of hypergraph Rayleigh Quotient, NCut, boundary/cut, volume, and conductance, which are consistent with the corresponding definitions on graphs. Then, we prove that the normalized hypergraph Laplacian is associated with the NCut value, which inspires our proposed HyperClus-G algorithm for spectral clustering on EDVW hypergraphs. Finally, we prove that HyperClus-G can always find an approximately linearly optimal partitioning in terms of both NCut and conductance. Additionally, we provide extensive experiments to validate our theoretical findings from an empirical perspective. Code of HyperClus-G is available at https://github.com/iDEA-iSAIL-Lab-UIUC/HyperClus-G.
Authors: Matteo Lapucci, Davide Pucci
Abstract: In this work, we address unconstrained finite-sum optimization problems, with particular focus on instances originating in large scale deep learning scenarios. Our main interest lies in the exploration of the relationship between recent line search approaches for stochastic optimization in the overparametrized regime and momentum directions. First, we point out that combining these two elements with computational benefits is not straightforward. To this aim, we propose a solution based on mini-batch persistency. We then introduce an algorithmic framework that exploits a mix of data persistency, conjugate-gradient type rules for the definition of the momentum parameter and stochastic line searches. The resulting algorithm provably possesses convergence properties under suitable assumptions and is empirically shown to outperform other popular methods from the literature, obtaining state-of-the-art results in both convex and nonconvex large scale training problems.
Authors: Takaaki Fujita, Florentin Smarandache
Abstract: Combinatorics studies how discrete objects can be counted, arranged, and combined under specified rules. Motivated by uncertainty in real-world data and decisions, modern set-theoretic formalisms such as fuzzy sets, neutrosophic sets, rough sets, soft sets, and plithogenic sets have been developed. In particular, neutrosophic sets model uncertainty by assigning to each element degrees of truth, indeterminacy, and falsity. In parallel, these uncertainty frameworks are increasingly investigated in graphized and hyperized forms, where generalized graph models encompass classical graphs, hypergraphs, and higher-order "superhyper" structures; related hyper- and superhyper-concepts also arise beyond graph theory. This book (Edition 2.0) surveys and consolidates recent developments at the intersection of combinatorics, uncertain sets, uncertain graphs, and hyper/superhyper frameworks, while introducing several new graph and set concepts. As representative contributions, we extend graph-theoretic notions via Neutrosophic Oversets, Neutrosophic Undersets, Neutrosophic Offsets, and the Nonstandard Real Set. The second edition adds newly introduced concepts, corrects typographical issues, and re-examines mathematical consistency, aiming to serve as a compact reference and a source of inspiration for further research.
Authors: Kaleel Mahmood, Shaoyi Huang
Abstract: One of the key challenges in Transformer architectures is the quadratic complexity of the attention mechanism, which limits the efficient processing of long sequences. Many recent research works have attempted to provide a reduction from the $O(n^2)$ time complexity of attention to semi-linear complexity. However, it remains an unsolved problem in the sense of maintaining high performance when complexity is reduced. One of the important works in this respect is the Perceiver class of architectures that have demonstrated excellent performance, while reducing the computation complexity. In this paper, we use the PerceiverAR as a basis and explore the design space of different trade-offs between preserving context and reducing attention complexity. To this end, we develop four new architectural paradigms, the best performing of which we denote as the Efficient Context propagating Perceiver (ECP). ECP has two major advantages over the PerceiverAR. First, the ECP architecture overcomes the main drawback of PercieverAR by utilizing both the context and the latent sequences in autoregressive training. Second, the ECP architecture operates with the same attention complexity as LongLoRA, making it computationally efficient. More importantly, via pairwise segment attention, it extracts better information resulting in improved language modeling. Empirically, we demonstrate that the ECP architecture significantly outperforms other state-of-the-art Transformer models on Wikitext-103, PG-19 and sCIFAR-10.
Authors: Kainan Liu, Yong Zhang, Ning Cheng, Zhitao Li, Shaojun Wang, Jing Xiao
Abstract: Recent studies have demonstrated that many layers are functionally redundant in large language models (LLMs), enabling model compression by removing these layers to reduce inference cost. While such approaches can improve efficiency, indiscriminate layer pruning often results in significant performance degradation. In this paper, we propose GRASP (Gradient-based Retention of Adaptive Singular Parameters), a novel compression framework that mitigates this issue by preserving sensitivity-aware singular values. Unlike direct layer pruning, GRASP leverages gradient-based attribution on a small calibration dataset to adaptively identify and retain critical singular components. By replacing redundant layers with only a minimal set of parameters, GRASP achieves efficient compression while maintaining strong performance with minimal overhead. Experiments across multiple LLMs show that GRASP consistently outperforms existing compression methods, achieving 90% of the original model's performance under 20% compression ratio.
Authors: Mohammad Asim, Christopher Wewer, Thomas Wimmer, Bernt Schiele, Jan Eric Lenssen
Abstract: We introduce MEt3R, a metric for multi-view consistency in generated images. Large-scale generative models for multi-view image generation are rapidly advancing the field of 3D inference from sparse observations. However, due to the nature of generative modeling, traditional reconstruction metrics are not suitable to measure the quality of generated outputs and metrics that are independent of the sampling procedure are desperately needed. In this work, we specifically address the aspect of consistency between generated multi-view images, which can be evaluated independently of the specific scene. Our approach uses DUSt3R to obtain dense 3D reconstructions from image pairs in a feed-forward manner, which are used to warp image contents from one view into the other. Then, feature maps of these images are compared to obtain a similarity score that is invariant to view-dependent effects. Using MEt3R, we evaluate the consistency of a large set of previous methods for novel view and video generation, including our open, multi-view latent diffusion model.
Authors: Depanshu Sani, Saket Anand
Abstract: Traditional classifiers treat all labels as mutually independent, thereby considering all negative classes to be equally incorrect. This approach fails severely in many real-world scenarios, where a known semantic hierarchy defines a partial order of preferences over negative classes. While hierarchy-aware feature representations have shown promise in mitigating this problem, their performance is typically assessed using metrics like MS and AHD. In this paper, we highlight important shortcomings in existing hierarchical evaluation metrics, demonstrating that they are often incapable of measuring true hierarchical performance. Our analysis reveals that existing methods learn sub-optimal hierarchical representations, despite competitive MS and AHD scores. To counter these issues, we introduce Hier-COS, a novel framework for unified hierarchy-aware fine-grained and hierarchical multi-level classification. We show that Hier-COS is theoretically guaranteed to be consistent with the given hierarchy tree. Furthermore, our framework implicitly adapts the learning capacity for different classes based on their position within the hierarchy tree-a vital property absent in existing methods. Finally, to address the limitations of evaluation metrics, we propose HOPS, a ranking-based metric that demonstrably overcomes the deficiencies of current evaluation standards. We benchmark Hier-COS on four challenging datasets, including the deep and imbalanced tieredImageNet-H and iNaturalist-19. Through extensive experiments, we demonstrate that Hier-COS achieves SOTA across all hierarchical metrics for every dataset, while simultaneously beating the top-1 accuracy in all but one case. Lastly, we show that Hier-COS can effectively learn to transform the frozen features extracted from a pretrained backbone (ViT) to be hierarchy-aware, yielding substantial benefits for hierarchical classification performance.
Authors: Chien-Ming Chi
Abstract: Evidence suggests that oblique splits can significantly enhance the performance of decision trees. This paper explores the optimization of high-dimensional oblique splits for decision tree construction, establishing the Sufficient Impurity Decrease (SID) convergence that takes into account $s_0$-sparse oblique splits. We demonstrate that the SID function class expands as sparsity parameter $s_0$ increases, enabling the model to capture complex data-generating processes such as the $s_0$-dimensional XOR function. Thus, $s_0$ represents the unknown potential complexity of the underlying data-generating function. Furthermore, we establish that learning these complex functions necessitates greater computational resources. This highlights a fundamental trade-off between statistical accuracy, which is governed by the $s_0$-dependent size of the SID function class, and computational cost. Particularly, for challenging problems, the required candidate oblique split set can become prohibitively large, rendering standard ensemble approaches computationally impractical. To address this, we propose progressive trees that optimize oblique splits through an iterative refinement process rather than a single-step optimization. These splits are integrated alongside traditional orthogonal splits into ensemble models like Random Forests to enhance finite-sample performance. The effectiveness of our approach is validated through simulations and real-data experiments, where it consistently outperforms various existing oblique tree models.
Authors: Merkourios Simos, Alberto Silvio Chiappa, Alexander Mathis
Abstract: How do humans move? Advances in reinforcement learning (RL) have produced impressive results in capturing human motion using physics-based humanoid control. However, torque-controlled humanoids fail to model key aspects of human motor control such as biomechanical joint constraints \& non-linear and overactuated musculotendon control. We present KINESIS, a model-free motion imitation framework that tackles these challenges. KINESIS is trained on 1.8 hours of locomotion data and achieves strong motion imitation performance on unseen trajectories. Through a negative mining approach, KINESIS learns robust locomotion priors that we leverage to deploy the policy on several downstream tasks such as text-to-control, target point reaching, and football penalty kicks. Importantly, KINESIS learns to generate muscle activity patterns that correlate well with human EMG activity. We show that these results scale seamlessly across biomechanical model complexity, demonstrating control of up to 290 muscles. Overall, the physiological plausibility makes KINESIS a promising model for tackling challenging problems in human motor control. Code, videos and benchmarks are available at https://github.com/amathislab/Kinesis.
Authors: Edoardo Botta, Jaewon Yang, Yi-Ping Hsu, Laksh Bhasin, Prabhat Agarwal, Anirudhan Badrinath, Yilin Chen, Jiajing Xu, Charles Rosenberg
Abstract: Generative retrieval methods employ sequential modeling techniques, like transformers, to generate candidate items for recommender systems. These methods have demonstrated promising results in academic benchmarks, surpassing traditional retrieval models such as two tower architectures. However, a key limitation is that current approaches require a separate model for each product surface, as building a unified model that accommodates the different business needs of various surfaces has proven challenging. Furthermore, existing methods often fail to capture the evolution of user interests over a sequence, focusing instead on only predicting the next item. This paper introduces PinRec, a novel unified generative retrieval model for all of Pinterest recommendation surfaces, including home feed, search, and related pins. PinRec is pretrained on user activity sequences aggregated across surfaces, then finetuned for each surface using impression data from that surface. This pretraining and finetuning approach enables a single unified model while still adapting to the needs of individual surfaces. To better align recommendations with surface specific business goals, PinRec incorporates a novel outcome conditioned generation mechanism that targets different outcomes for each surface, which further enhances the impact of finetuning. Our experiments show that PinRec balances performance, diversity, and efficiency, delivering significant gains such as +4% increase in search saves. To our knowledge, this paper presents the first rigorous study of a unified generative retrieval model built and deployed at Pinterest scale, marking a significant milestone in the field.
Authors: Nayoung Lee, Minsoo Shin, Asel Sagingalieva, Arsenii Senokosov, Matvei Anoshin, Ayush Joshi Tripathi, Karan Pinto, Alexey Melnikov
Abstract: Accurate prediction and stabilization of blast furnace temperatures are crucial for optimizing the efficiency and productivity of steel production. Traditional methods often struggle with the complex and non-linear nature of the temperature fluctuations within blast furnaces. This paper proposes a novel approach that combines hybrid quantum machine learning with pulverized coal injection control to address these challenges. By integrating classical machine learning techniques with quantum computing algorithms, we aim to enhance predictive accuracy and achieve more stable temperature control. For this we utilized a unique prediction-based optimization method. Our method leverages quantum-enhanced feature space exploration and the robustness of classical regression models to forecast temperature variations and optimize pulverized coal injection values. Our results demonstrate a significant improvement in prediction accuracy over 25 percent and our solution improved temperature stability to +-7.6 degrees of target range from the earlier variance of +-50 degrees, highlighting the potential of hybrid quantum machine learning models in industrial steel production applications.
Authors: Hai-Vy Nguyen, Fabrice Gamboa, Sixin Zhang, Reda Chhaibi, Serge Gratton, Thierry Giaccone
Abstract: In this paper, we propose a method for transferring feature representation to lightweight student models from larger teacher models. We mathematically define a new notion called \textit{perception coherence}. Based on this notion, we propose a loss function, which takes into account the dissimilarities between data points in feature space through their ranking. At a high level, by minimizing this loss function, the student model learns to mimic how the teacher model \textit{perceives} inputs. More precisely, our method is motivated by the fact that the representational capacity of the student model is weaker than the teacher model. Hence, we aim to develop a new method allowing for a better relaxation. This means that, the student model does not need to preserve the absolute geometry of the teacher one, while preserving global coherence through dissimilarity ranking. Importantly, while rankings are defined only on finite sets, our notion of \textit{perception coherence} extends them into a probabilistic form. This formulation depends on the input distribution and applies to general dissimilarity metrics. Our theoretical insights provide a probabilistic perspective on the process of feature representation transfer. Our experiments results show that our method outperforms or achieves on-par performance compared to strong baseline methods for representation transferring.
Authors: Punya Syon Pandey, Samuel Simko, Kellin Pelrine, Zhijing Jin
Abstract: As large language models (LLMs) gain popularity, their vulnerability to adversarial attacks emerges as a primary concern. While fine-tuning models on domain-specific datasets is often employed to improve model performance, it can inadvertently introduce vulnerabilities within the underlying model. In this work, we investigate Accidental Vulnerability, unexpected vulnerabilities arising from characteristics of fine-tuning data. We begin by identifying potential correlation factors such as linguistic features, semantic similarity, and toxicity across multiple experimental datasets. We then evaluate the adversarial robustness of these fine-tuned models, analyzing persona shifts and interpretability traits to understand how dataset factors contribute to attack success rates. Lastly, we explore causal relationships that offer new insights into adversarial defense strategies, highlighting the crucial role of dataset design in preserving model alignment. Our code is available at https://github.com/psyonp/accidental_vulnerability.
Authors: Anjie Le, Henan Liu, Yue Wang, Zhenyu Liu, Rongkun Zhu, Taohan Weng, Jinze Yu, Boyang Wang, Yalun Wu, Kaiwen Yan, Quanlin Sun, Meirui Jiang, Jialun Pei, Siya Liu, Haoyun Zheng, Zhoujun Li, Alison Noble, Jacques Souquet, Xiaoqing Guo, Manxi Lin, Hongcheng Guo
Abstract: Ultrasound is a widely-used imaging modality critical to global healthcare, yet its interpretation remains challenging due to its varying image quality on operators, noises, and anatomical structures. Although large vision-language models (LVLMs) have demonstrated impressive multimodal capabilities across natural and medical domains, their performance on ultrasound remains largely unexplored. We introduce U2-BENCH, the first comprehensive benchmark to evaluate LVLMs on ultrasound understanding across classification, detection, regression, and text generation tasks. U2-BENCH aggregates 7,241 cases spanning 15 anatomical regions and defines 8 clinically inspired tasks, such as diagnosis, view recognition, lesion localization, clinical value estimation, and report generation, across 50 ultrasound application scenarios. We evaluate 23 state-of-the-art LVLMs, both open- and closed-source, general-purpose and medical-specific. Our results reveal strong performance on image-level classification, but persistent challenges in spatial reasoning and clinical language generation. U2-BENCH establishes a rigorous and unified testbed to assess and accelerate LVLM research in the uniquely multimodal domain of medical ultrasound imaging.
Authors: Georgy Noarov, Soham Mallick, Tao Wang, Sunay Joshi, Yan Sun, Yangxinyu Xie, Mengxin Yu, Edgar Dobriban
Abstract: Top-$k$ decoding is a widely used method for sampling from LLMs: at each token, only the largest $k$ next-token-probabilities are kept, and the next token is sampled after re-normalizing them to sum to unity. Top-$k$ and other sampling methods are motivated by the intuition that true next-token distributions are sparse, and the noisy LLM probabilities need to be truncated. However, to our knowledge, a precise theoretical motivation for the use of top-$k$ decoding is missing. In this work, we develop a theoretical framework that both explains and generalizes top-$k$ decoding. We view decoding at a fixed token as the recovery of a sparse probability distribution. We consider \emph{Bregman decoders} obtained by minimizing a separable Bregman divergence (for both the \emph{primal} and \emph{dual} cases) with a sparsity-inducing $\ell_0$ regularization. Despite the combinatorial nature of the objective, we show how to optimize it efficiently for a large class of divergences. We show that the optimal decoding strategies are greedy, and further that the loss function is discretely convex in $k$, so that binary search provably and efficiently finds the optimal $k$. We show that top-$k$ decoding arises as a special case for the KL divergence, and identify new decoding strategies that have distinct behaviors (e.g., non-linearly up-weighting larger probabilities after re-normalization).
Authors: Arthur S. Bianchessi, Yasmin C. Aguirre, Rodrigo C. Barros, Lucas S. Kupssinsk\"u
Abstract: Transformer-based language models rely on positional encoding (PE) to handle token order and support context length extrapolation. However, existing PE methods lack theoretical clarity and rely on limited evaluation metrics to substantiate their extrapolation claims. We propose the Bayesian Attention Mechanism (BAM), a theoretical framework that formulates positional encoding as a prior within a probabilistic model. BAM unifies existing methods (e.g., NoPE and ALiBi) and motivates a new Generalized Gaussian positional prior that substantially improves long-context generalization. Empirically, BAM enables accurate information retrieval at $500\times$ the training context length, outperforming previous state-of-the-art context length generalization in long context retrieval accuracy while maintaining comparable perplexity and introducing minimal additional parameters.
Authors: Subham Sekhar Sahoo, Zhihan Yang, Yash Akhauri, Johnna Liu, Deepansha Singh, Zhoujun Cheng, Zhengzhong Liu, Eric Xing, John Thickstun, Arash Vahdat
Abstract: Diffusion-based language models offer a compelling alternative to autoregressive (AR) models by enabling parallel and controllable generation. Within this family, Masked Diffusion Models (MDMs) currently perform best but still underperform AR models in perplexity and lack key inference-time efficiency features, most notably KV caching. We introduce Eso-LMs, a new family of models that fuses AR and MDM paradigms, smoothly interpolating between their perplexities while overcoming their respective limitations. Unlike prior work, which uses transformers with bidirectional attention as MDM denoisers, we exploit the connection between MDMs and Any-Order autoregressive models and adopt causal attention. This design lets us compute the exact likelihood of MDMs for the first time and, crucially, enables us \to introduce KV caching for MDMs while preserving parallel generation for the first time, significantly improving inference efficiency. Combined with an optimized sampling schedule, Eso-LMs achieves a new state of the art on the speed-quality Pareto frontier for unconditional generation. On long contexts, it yields $\mathbf{14 - 65{}\times}$ faster inference than standard MDMs and $\mathbf{3 - 4{}\times}$ faster inference than prior semi-autoregressive approaches. We provide code, model checkpoints, and a video tutorial on the project page: https://s-sahoo.com/Eso-LMs.
Authors: Kyohei Atarashi, Satoshi Oyama, Hiromi Arai, Hisashi Kashima
Abstract: Many studies have observed that modern neural networks achieve high accuracy while producing poorly calibrated probabilities, making calibration a critical practical issue. In this work, we propose probability bounding (PB), a novel post-hoc calibration method that mitigates both underconfidence and overconfidence by learning lower and upper bounds on the output probabilities. To implement PB, we introduce the box-constrained softmax (BCSoftmax) function, a generalization of Softmax that explicitly enforces lower and upper bounds on the output probabilities. While BCSoftmax is formulated as the solution to a box-constrained optimization problem, we develop an exact and efficient algorithm for computing BCSoftmax. We further provide theoretical guarantees for PB and introduce two variants of PB. We demonstrate the effectiveness of our methods experimentally on four real-world datasets, consistently reducing calibration errors. Our Python implementation is available at https://github.com/neonnnnn/torchbcsoftmax.
Authors: Bishwajit Prasad Gond, Rajneekant, Pushkar Kishore, Durga Prasad Mohapatra
Abstract: This paper investigates the application of natural language processing (NLP)-based n-gram analysis and machine learning techniques to enhance malware classification. We explore how NLP can be used to extract and analyze textual features from malware samples through n-grams, contiguous string or API call sequences. This approach effectively captures distinctive linguistic patterns among malware and benign families, enabling finer-grained classification. We delve into n-gram size selection, feature representation, and classification algorithms. While evaluating our proposed method on real-world malware samples, we observe significantly improved accuracy compared to the traditional methods. By implementing our n-gram approach, we achieved an accuracy of 99.02% across various machine learning algorithms by using hybrid feature selection technique to address high dimensionality. Hybrid feature selection technique reduces the feature set to only 1.6% of the original features.
Authors: Casey Wall, Longwei Wang, Rodrigue Rizk, KC Santosh
Abstract: Interpreting Convolutional Neural Networks (CNNs) is critical for safety-sensitive applications such as healthcare and autonomous systems. Popular visual explanation methods like Grad-CAM use a single convolutional layer, potentially missing multi-scale cues and producing unstable saliency maps. We introduce Winsor-CAM, a single-pass gradient-based method that aggregates Grad-CAM maps from all convolutional layers and applies percentile-based Winsorization to attenuate outlier contributions. A user-controllable percentile parameter p enables semantic-level tuning from low-level textures to high-level object patterns. We evaluate Winsor-CAM on six CNN architectures using PASCAL VOC 2012 and PolypGen, comparing localization (IoU, center-of-mass distance) and fidelity (insertion/deletion AUC) against seven baselines including Grad-CAM, Grad-CAM++, LayerCAM, ScoreCAM, AblationCAM, ShapleyCAM, and FullGrad. On DenseNet121 with a subset of Pascal VOC 2012, Winsor-CAM achieves 46.8% IoU and 0.059 CoM distance versus 39.0% and 0.074 for Grad-CAM, with improved insertion AUC (0.656 vs. 0.623) and deletion AUC (0.197 vs. 0.242). Notably, even the worst-performing fixed p-value configuration outperforms FullGrad across all metrics. An ablation study confirms that incorporating earlier layers improves localization. Similar evaluation on PolypGen polyp segmentation further validates Winsor-CAM's effectiveness in medical imaging contexts. Winsor-CAM provides an efficient, robust, and human-tunable explanation tool for expert-in-the-loop analysis.
Authors: Leon Chlon, Zein Khamis, Maggie Chlon, Mahdi El Zein, MarcAntonio M. Awada
Abstract: Exchangeability-based martingale diagnostics have been used to question Bayesian explanations of transformer in-context learning. We show that these violations are compatible with Bayesian/MDL behavior once we account for a basic architectural fact: positional encodings break exchangeability. Accordingly, the relevant baseline is performance in expectation over orderings of an exchangeable multiset, not performance under every fixed ordering. In a Bernoulli microscope (under explicit regularity assumptions), we bound the permutation-induced dispersion detected by martingale diagnostics (Theorem~3.4) while proving near-optimal expected MDL/compression over permutations (Theorem~3.6). Empirically, black-box next-token log-probabilities from an Azure OpenAI deployment exhibit nonzero expectation--realization gaps that decay with context length (mean 0.74 at $n = 10$ to 0.26 at $n = 50$; 95\% confidence intervals), and permutation averaging reduces order-induced standard deviation with a $k^{-1/2}$ trend (Figure~2). Controlled from-scratch training ablations varying only the positional encoding show within-prefix order variance collapsing to $\approx 10^{-16}$ with no positional encoding, but remaining $10^{-8}$--$10^{-6}$ under standard positional encoding schemes (Table~2). Robustness checks extend beyond Bernoulli to categorical sequences, synthetic in-context learning tasks, and evidence-grounded QA with permuted exchangeable evidence chunks.
Authors: Shuangning Li, Chonghuan Wang, Jingyan Wang
Abstract: We study A/B experiments that are designed to compare the performance of two recommendation algorithms. Prior work has observed that the stable unit treatment value assumption (SUTVA) often does not hold in large-scale recommendation systems, and hence the estimate for the global treatment effect (GTE) is biased. Specifically, units under the treatment and control algorithms contribute to a shared pool of data that subsequently train both algorithms, resulting in interference between the two groups. In this paper, we investigate when such interference may affect our decision making on which algorithm is better. We formalize this insight under a multi-armed bandit framework and theoretically characterize when the sign of the difference-in-means estimator of the GTE under data sharing aligns with or contradicts the sign of the true GTE. Our analysis identifies the level of exploration versus exploitation as a key determinant of how data sharing impacts decision making, and we propose a detection procedure based on ramp-up experiments to signal incorrect algorithm comparison in practice.
Authors: Robert Kuchen
Abstract: Statistical learning methods for automated variable selection, such as LASSO, elastic nets, or gradient boosting, have become increasingly popular tools for building powerful prediction models. Yet, in practice, analyses are often complicated by missing data. The most widely used approach to address missingness is multiple imputation, which involves creating several completed datasets. However, there is an ongoing debate on how to perform model selection in the presence of multiple imputed datasets. Simple strategies, such as pooling models across datasets, have been shown to have suboptimal properties. Although more sophisticated methods exist, they are often difficult to implement and therefore not widely applied. In contrast, two recent approaches modify the regularization methods LASSO and elastic nets by defining a single loss function, resulting in a unified set of coefficients across imputations. Our key contribution is to extend this principle to the framework of component-wise gradient boosting by proposing MIBoost, a novel algorithm that employs a uniform variable-selection mechanism across imputed datasets. Simulation studies suggest that our approach yields prediction performance comparable to that of these recently proposed methods.
Authors: Antonio M. Sudoso
Abstract: Biclustering, also known as co-clustering or two-way clustering, simultaneously partitions the rows and columns of a data matrix to reveal submatrices with coherent patterns. Incorporating background knowledge into clustering to enhance solution quality and interpretability has attracted growing interest in mathematical optimization and machine learning research. Extending this paradigm to biclustering enables prior information to guide the joint grouping of rows and columns. We study constrained biclustering with pairwise constraints, namely must-link and cannot-link constraints, which specify whether objects should belong to the same or different biclusters. As a model problem, we address the constrained version of the k-densest disjoint biclique problem, which aims to identify k disjoint complete bipartite subgraphs (called bicliques) in a weighted complete bipartite graph, maximizing the total density while satisfying pairwise constraints. We propose both exact and heuristic algorithms. The exact approach is a tailored branch-and-cut algorithm based on a low-dimensional semidefinite programming (SDP) relaxation, strengthened with valid inequalities and solved in a cutting-plane fashion. Exploiting integer programming tools, a rounding scheme converts SDP solutions into feasible biclusterings at each node. For large-scale instances, we introduce an efficient heuristic based on the low-rank factorization of the SDP. The resulting nonlinear optimization problem is tackled with an augmented Lagrangian method, where the subproblem is solved by decomposition through a block-coordinate projected gradient algorithm. Extensive experiments on synthetic and real-world datasets show that the exact method significantly outperforms general-purpose solvers, while the heuristic achieves high-quality solutions efficiently on large instances.
Authors: Punya Syon Pandey, Yongjin Yang, Jiarui Liu, Zhijing Jin
Abstract: Game-theoretic interactions between agents with Large Language Models (LLMs) have revealed many emergent capabilities, yet the linguistic diversity of these interactions has not been sufficiently quantified. In this paper, we present the Conversational Robustness Evaluation Score: CORE, a metric to quantify the effectiveness of language use within multi-agent systems across different game-theoretic interactions. CORE integrates measures of cluster entropy, lexical repetition, and semantic similarity, providing a direct lens of dialog quality. We apply CORE to pairwise LLM dialogs across competitive, cooperative, and neutral settings, further grounding our analysis in Zipf's and Heaps' Laws to characterize word frequency distributions and vocabulary growth. Our findings show that cooperative settings exhibit both steeper Zipf distributions and higher Heap exponents, indicating more repetition alongside greater vocabulary expansion. In contrast, competitive interactions display lower Zipf and Heaps exponents, reflecting less repetition and more constrained vocabularies. These results provide new insights into how social incentives influence language adaptation, and highlight CORE as a robust diagnostic for measuring linguistic robustness in multi-agent LLM systems. Our code is available at https://github.com/psyonp/core.
Authors: Haruka Ezoe, Hiroki Matsumoto, Ryohei Hisano
Abstract: Dynamic relational data arise in many machine learning applications, yet their evolving structure poses challenges for learning representations that remain consistent and interpretable over time. A common approach is to learn time varying node embeddings, whose usefulness depends on well defined stability properties across nodes and across time. We introduce Unfolded Laplacian Spectral Embedding (ULSE), a principled extension of unfolded adjacency spectral embedding to normalized Laplacian operators, a setting where stability guarantees have remained out of reach. We prove that ULSE satisfies both cross-sectional and longitudinal stability under a dynamic stochastic block model. Moreover, the Laplacian formulation yields a dynamic Cheeger-type inequality linking the spectrum of the unfolded normalized Laplacian to worst case conductance over time, providing structural insight into the embeddings. Empirical results on synthetic and real world dynamic networks validate the theory.
Authors: Ehsan Yousefzadeh-Asl-Miandoab, Florina M. Ciorba, P{\i}nar T\"oz\"un
Abstract: GPUs running deep learning (DL) workloads are frequently underutilized. Collocating multiple DL training tasks on the same GPU can improve utilization but introduces two key risks: (1) out-of-memory (OOM) crashes for newly scheduled tasks, and (2) severe performance interference among co-running tasks, which can negate any throughput gains. These issues reduce system robustness, quality of service, and energy efficiency. We present CARMA, a task-level, collocation-aware resource manager for the server-scale. CARMA addresses collocation challenges via (1) fine-grained monitoring and bookkeeping of GPUs and a collocation risk analysis that filters out the high-risk GPUs; (2) task placement policies that cap GPU utilization to limit OOMs and interference; (3) integration of GPU memory need estimators for DL tasks to minimize OOMs during collocation; and (4) a lightweight recovery method that relaunches jobs crashed due to OOMs. Our evaluation on a DL training workload derived from real-world traces shows that CARMA uses GPUs more efficiently by making more informed collocation decisions: for the best-performing collocation policy, CARMA increases GPU streaming multiprocessor (SM) utilization by 54%, the parallelism achieved per SM by 61%, and memory use by 62%. This results in a ~35% and ~15% reduction in the end-to-end execution time (makespan) and GPU energy consumption, respectively, for this workload.
Authors: Sakshi Arya, Wentao Lin
Abstract: Sequential decision-making is central to sustainable agricultural management and precision agriculture, where resource inputs must be optimized under uncertainty and over time. However, such decisions must often be made with limited observations, whereas classical bandit and reinforcement learning approaches typically rely on either linear or black-box reward models that may misrepresent domain knowledge or require large amounts of data. We propose a family of \emph{nonlinear, model-based bandit algorithms} that embed domain-specific response curves directly into the exploration-exploitation loop. By coupling (i) principled uncertainty quantification with (ii) closed-form or rapidly computable profit optima, these algorithms achieve sublinear regret and near-optimal sample complexity while preserving interpretability. Theoretical analysis establishes regret and sample complexity bounds, and extensive simulations emulating real-world fertilizer-rate decisions show consistent improvements over both linear and nonparametric baselines (such as linear UCB and $k$-NN UCB) in the low-sample regime, under both well-specified and shape-compatible misspecified models. Because our approach leverages mechanistic insight rather than large data volumes, it is especially suited to resource-constrained settings, supporting sustainable, inclusive, and transparent sequential decision-making across agriculture, environmental management, and allied applications.
Authors: Leon Chlon, Ahmed Karim, Maggie Chlon, MarcAntonio Awada
Abstract: Transformers used for evidence-grounded question answering with binary adjudication (e.g., support/refute or yes/no) can be highly sensitive to the order in which exchangeable evidence is presented, producing dispersion across permutations and unreliable attempted answers (``hallucinations'' under a Bernoulli predicate). We treat evidence order as a nuisance variable and show that next-token training minimizes expected conditional description length over orderings. This objective can be close to Bayes-optimal in expectation while deviating under any fixed ordering. We quantify this expectation--realization gap via a Quantified Martingale Violation (QMV) bound that predicts $\mathcal{O}(\log n)$ growth in permutation dispersion under harmonic positional sensitivity. We then derive the Expectation-level Decompression Law (EDFL), relating expected information budget to achievable reliability for Bernoulli predicates, and use it to define \emph{Bits-to-Trust} (B2T), \emph{Risk-of-Hallucination} (RoH), and the \emph{Information Sufficiency Ratio} (ISR), together with a fixed ISR-gating rule for answer/abstain decisions under permutation mixtures. On 3,059 grounded items from a five-benchmark evidence-grounded QA suite (FEVER, HotpotQA, NQ-Open, PopQA, and Controls), we observe logarithmic dispersion and Jensen gains from uniform permutation mixtures. In a pre-specified held-out audit (528 items), an ISR $= 1$ gate attains 0.0--0.7\% hallucination with 20.6--27.9\% abstention (95\% confidence intervals).
Authors: Charuka D. Wickramasinghe, Krishanthi C. Weerasinghe, Pradeep K. Ranaweera, Nelum S. S. M. Hapuhinna
Abstract: Physics-Informed Neural Networks (PINNs) integrate machine learning with differential equations to solve forward and inverse problems while ensuring that predictions adhere to physical laws. Physiologically based pharmacokinetic (PBPK) modeling advances beyond classical compartmental approaches by employing a mechanistic, physiology-focused framework. Such models involve many unknown parameters that are difficult to measure directly in humans due to ethical and practical constraints. PBPK models are constructed as systems of ordinary differential equations (ODEs) and these parametric ODEs are often stiff, and traditional numerical and statistical methods frequently fail to converge. In this study, we consider a permeability-limited, four-compartment PBPK brain model that mimics human brain functionality in drug delivery. We introduce PBPK-iPINN, a method for estimating drug-specific or patient-specific parameters and drug concentration profiles using inverse PINNs. We also conducted parameter identifiability analysis to determines whether the parameters can be uniquely and reliably estimated from the available data. We demonstrate that, for the inverse problem to converge to the correct solution, the components of the loss function (data loss, initial condition loss, and residual loss) must be appropriately weighted, and the hyperparameters including the number of layers and neurons, activation functions, learning rate, optimizer, and collocation points must be carefully tuned. The performance of the PBPK-iPINN approach is then compared with established numerical and statistical methods. Accurate parameter estimation yields precise drug concentration-time profiles, which in turn enable the calculation of pharmacokinetic metrics. These metrics support drug developers and clinicians in designing and optimizing therapies for brain cancer.
Authors: Manish Prajapat, Johannes K\"ohler, Melanie N. Zeilinger, Andreas Krause
Abstract: Achieving both optimality and safety under unknown system dynamics is a central challenge in real-world deployment of agents. To address this, we introduce a notion of maximum safe dynamics learning, where sufficient exploration is performed within the space of safe policies. Our method executes $\textit{pessimistically}$ safe policies while $\textit{optimistically}$ exploring informative states and, despite not reaching them due to model uncertainty, ensures continuous online learning of dynamics. The framework achieves first-of-its-kind results: learning the dynamics model sufficiently $-$ up to an arbitrary small tolerance (subject to noise) $-$ in a finite time, while ensuring provably safe operation throughout with high probability and without requiring resets. Building on this, we propose an algorithm to maximize rewards while learning the dynamics $\textit{only to the extent needed}$ to achieve close-to-optimal performance. Unlike typical reinforcement learning (RL) methods, our approach operates online in a non-episodic setting and ensures safety throughout the learning process. We demonstrate the effectiveness of our approach in challenging domains such as autonomous car racing and drone navigation under aerodynamic effects $-$ scenarios where safety is critical and accurate modeling is difficult.
Authors: Zheyuan Hu, Chieh-Hsin Lai, Yuki Mitsufuji, Stefano Ermon
Abstract: Flow map models such as Consistency Models (CM) and Mean Flow (MF) enable few-step generation by learning the long jump of the ODE solution of diffusion models, yet training remains unstable, sensitive to hyperparameters, and costly. Initializing from a pre-trained diffusion model helps, but still requires converting infinitesimal steps into a long-jump map, leaving instability unresolved. We introduce mid-training, the first concept and practical method that inserts a lightweight intermediate stage between the (diffusion) pre-training and the final flow map training (i.e., post-training) for vision generation. Concretely, Consistency Mid-Training (CMT) is a compact and principled stage that trains a model to map points along a solver trajectory from a pre-trained model, starting from a prior sample, directly to the solver-generated clean sample. It yields a trajectory-consistent and stable initialization. This initializer outperforms random and diffusion-based baselines and enables fast, robust convergence without heuristics. Initializing post-training with CMT weights further simplifies flow map learning. Empirically, CMT achieves state of the art two step FIDs: 1.97 on CIFAR-10, 1.32 on ImageNet 64x64, and 1.84 on ImageNet 512x512, while using up to 98% less training data and GPU time, compared to CMs. On ImageNet 256x256, CMT reaches 1-step FID 3.34 while cutting total training time by about 50% compared to MF from scratch (FID 3.43). This establishes CMT as a principled, efficient, and general framework for training flow map models.
Authors: Zewei Zhang, Huan Liu, Yuanhao Yu, Jun Chen, Xiangyu Xu
Abstract: We propose ImitSAT, a branching policy for conflict-driven clause learning (CDCL) solvers based on imitation learning for the Boolean satisfiability problem (SAT). Unlike previous methods that predict instance-level signals to improve CDCL branching indirectly, or rely on reinforcement learning and insufficient CDCL information to enhance branching, ImitSAT learns from expert KeyTrace that collapses a full run into the sequence of surviving decisions. Replaying a KeyTrace on the same instance is nearly conflict-free, providing dense decision-level supervision and directly reducing propagations -- the dominant contributor to wall-clock time. This prefix-conditioned supervision enables ImitSAT to reproduce high-quality branches without exploration, yielding faster convergence, stable training, and seamless integration into CDCL. Extensive experiments demonstrate that ImitSAT reduces propagation counts and runtime, outperforming state-of-the-art learned approaches. We released the source code and trained model at https://github.com/zewei-Zhang/ImitSAT
Authors: Mehrsa Pourya, Bassam El Rawas, Michael Unser
Abstract: We introduce Flower, a solver for linear inverse problems. It leverages a pre-trained flow model to produce reconstructions that are consistent with the observed measurements. Flower operates through an iterative procedure over three steps: (i) a flow-consistent destination estimation, where the velocity network predicts a denoised target; (ii) a refinement step that projects the estimated destination onto a feasible set defined by the forward operator; and (iii) a time-progression step that re-projects the refined destination along the flow trajectory. We provide a theoretical analysis that demonstrates how Flower approximates Bayesian posterior sampling, thereby unifying perspectives from plug-and-play methods and generative inverse solvers. On the practical side, Flower achieves state-of-the-art reconstruction quality while using nearly identical hyperparameters across various linear inverse problems. Our code is available at https://github.com/mehrsapo/Flower.
Authors: Punya Syon Pandey, Hai Son Le, Devansh Bhardwaj, Rada Mihalcea, Zhijing Jin
Abstract: Large language models (LLMs) are increasingly deployed in contexts where their failures can have direct sociopolitical consequences. Yet, existing safety benchmarks rarely test vulnerabilities in domains such as political manipulation, propaganda and disinformation generation, or surveillance and information control. We introduce SocialHarmBench, a dataset of 585 prompts spanning 7 sociopolitical categories and 34 countries, designed to surface where LLMs most acutely fail in politically charged contexts. Our evaluations reveal several shortcomings: open-weight models exhibit high vulnerability to harmful compliance, with Mistral-7B reaching attack success rates as high as 97% to 98% in domains such as historical revisionism, propaganda, and political manipulation. Moreover, temporal and geographic analyses show that LLMs are most fragile when confronted with 21st-century or pre-20th-century contexts, and when responding to prompts tied to regions such as Latin America, the USA, and the UK. These findings demonstrate that current safeguards fail to generalize to high-stakes sociopolitical settings, exposing systematic biases and raising concerns about the reliability of LLMs in preserving human rights and democratic values. We share the SocialHarmBench benchmark at https://huggingface.co/datasets/psyonp/SocialHarmBench.
URLs: https://huggingface.co/datasets/psyonp/SocialHarmBench.
Authors: Mitchell Keren Taraday, Shahaf Wagner, Chaim Baskin
Abstract: Multimodal retrieval still leans on embedding-based models like CLIP for fast vector search over pre-computed image embeddings. Yet, unlike text retrieval, where joint-encoder rerankers are standard, comparable vision-language rerankers are largely absent. We find that seminal joint encoders such as BLIP are severely bottlenecked by an expensive visual feature-extraction stage, preventing practical deployment at scale. Motivated by this bottleneck, we introduce EDJE, an Efficient Discriminative Joint Encoder that precomputes vision tokens offline and compresses them via a lightweight attention-based adapter, so online inference runs only a compact joint encoder over a small set of visual tokens plus the text. EDJE preserves strong retrieval performance while drastically reducing storage and online compute, enabling high-throughput inference. Specifically, EDJE processes 50k image--text pairs/second while requiring 49kB of disk storage per image, matching prior art on Flickr (zero-shot) and COCO (fine-tuned) retrieval.
Authors: Zheng Zhao, Yeskendir Koishekenov, Xianjun Yang, Naila Murray, Nicola Cancedda
Abstract: Current Chain-of-Thought (CoT) verification methods predict reasoning correctness based on outputs (black-box) or activations (gray-box), but offer limited insight into why a computation fails. We introduce a white-box method: Circuit-based Reasoning Verification (CRV). We hypothesize that attribution graphs of correct CoT steps, viewed as execution traces of the model's latent reasoning circuits, possess distinct structural fingerprints from those of incorrect steps. By training a classifier on structural features of these graphs, we show that these traces contain a powerful signal of reasoning errors. Our white-box approach yields novel scientific insights unattainable by other methods. (1) We demonstrate that structural signatures of error are highly predictive, establishing the viability of verifying reasoning directly via its computational graph. (2) We find these signatures to be highly domain-specific, revealing that failures in different reasoning tasks manifest as distinct computational patterns. (3) We provide evidence that these signatures are not merely correlational; by using our analysis to guide targeted interventions on individual transcoder features, we successfully correct the model's faulty reasoning. Our work shows that, by scrutinizing a model's computational process, we can move from simple error detection to a deeper, causal understanding of LLM reasoning.
Authors: Alessandro Achille, Stefano Soatto
Abstract: We describe AI agents as stochastic dynamical systems and frame the problem of learning to reason as in transductive inference: Rather than approximating the distribution of past data as in classical induction, the objective is to capture its algorithmic structure so as to reduce the time needed to solve new tasks. In this view, information from past experience serves not only to reduce a model's uncertainty - as in Shannon's classical theory - but to reduce the computational effort required to find solutions to unforeseen tasks. Working in the verifiable setting, where a checker or reward function is available, we establish three main results. First, we show that the optimal speed-up on a new task is tightly related to the algorithmic information it shares with the training data, yielding a theoretical justification for the power-law scaling empirically observed in reasoning models. Second, while the compression view of learning, rooted in Occam's Razor, favors simplicity, we show that transductive inference yields its greatest benefits precisely when the data-generating mechanism is most complex. Third, we identify a possible failure mode of naive scaling: in the limit of unbounded model size and compute, models with access to a reward signal can behave as savants - brute-forcing solutions without acquiring transferable reasoning strategies. Accordingly, we argue that a critical quantity to optimize when scaling reasoning models is time, whose role in learning has remained largely unexplored.
Authors: Pin-Lun Chen, Chi-Hsi Kung, Che-Han Chang, Wei-Chen Chiu, Yi-Ting Chen
Abstract: Evaluating the safety of autonomous vehicles (AVs) requires diverse, safety-critical scenarios, with collisions being especially important yet rare and unsafe to collect in the real world. Therefore, the community has been focusing on generating safety-critical scenarios in simulation. However, controlling attributes such as collision type and time-to-accident (TTA) remains challenging. We introduce a new task called controllable collision scenario generation, where the goal is to produce trajectories that realize a user-specified collision type and TTA, to investigate the feasibility of automatically generating desired collision scenarios. To support this task, we present COLLIDE, a large-scale collision scenario dataset constructed by transforming real-world driving logs into diverse collisions, balanced across five representative collision types and different TTA intervals. We propose a framework that predicts Collision Pattern, a compact and interpretable representation that captures the spatial configuration of the ego and the adversarial vehicles at impact, before rolling out full adversarial trajectories. Experiments show that our approach outperforms strong baselines in both collision rate and controllability. Furthermore, generated scenarios consistently induce higher planner failure rates, revealing limitations of existing planners. We demonstrate that these scenarios fine-tune planners for robustness improvements, contributing to safer AV deployment in different collision scenarios. Additional generated scenarios are available at our project page: https://plchen86157.github.io/conditional_scenario_generation/
URLs: https://plchen86157.github.io/conditional_scenario_generation/
Authors: Chengshu Li, Mengdi Xu, Arpit Bahety, Hang Yin, Yunfan Jiang, Huang Huang, Josiah Wong, Sujay Garlanka, Cem Gokmen, Ruohan Zhang, Weiyu Liu, Jiajun Wu, Roberto Mart\'in-Mart\'in, Li Fei-Fei
Abstract: Imitation learning from large-scale, diverse human demonstrations has been shown to be effective for training robots, but collecting such data is costly and time-consuming. This challenge intensifies for multi-step bimanual mobile manipulation, where humans must teleoperate both the mobile base and two high-DoF arms. Prior X-Gen works have developed automated data generation frameworks for static (bimanual) manipulation tasks, augmenting a few human demos in simulation with novel scene configurations to synthesize large-scale datasets. However, prior works fall short for bimanual mobile manipulation tasks for two major reasons: 1) a mobile base introduces the problem of how to place the robot base to enable downstream manipulation (reachability) and 2) an active camera introduces the problem of how to position the camera to generate data for a visuomotor policy (visibility). To address these challenges, MoMaGen formulates data generation as a constrained optimization problem that satisfies hard constraints (e.g., reachability) while balancing soft constraints (e.g., visibility while navigation). This formulation generalizes across most existing automated data generation approaches and offers a principled foundation for developing future methods. We evaluate on four multi-step bimanual mobile manipulation tasks and find that MoMaGen enables the generation of much more diverse datasets than previous methods. As a result of the dataset diversity, we also show that the data generated by MoMaGen can be used to train successful imitation learning policies using a single source demo. Furthermore, the trained policy can be fine-tuned with a very small amount of real-world data (40 demos) to be succesfully deployed on real robotic hardware. More details are on our project page: momagen.github.io.
Authors: Jialin Song, Yingheng Tang, Pu Ren, Shintaro Takayoshi, Saurabh Sawant, Yujie Zhu, Jia-Mian Hu, Andy Nonaka, Michael W. Mahoney, Benjamin Erichson, Zhi Yao
Abstract: Simulating hybrid magnonic quantum systems remains a challenge due to the large disparity between the timescales of the two systems. We present a massively parallel GPU-based simulation framework that enables fully coupled, large-scale modeling of on-chip magnon-photon circuits. Our approach resolves the dynamic interaction between ferromagnetic and electromagnetic fields with high spatiotemporal fidelity. To accelerate design workflows, we develop a physics-informed machine learning surrogate trained on the simulation data, reducing computational cost while maintaining accuracy. This combined approach reveals real-time energy exchange dynamics and reproduces key phenomena such as anti-crossing behavior and the suppression of ferromagnetic resonance under strong electromagnetic fields. By addressing the multiscale and multiphysics challenges in magnon-photon modeling, our framework enables scalable simulation and rapid prototyping of next-generation quantum and spintronic devices.
Authors: Ran Xu, Jingjing Chen, Jiayu Ye, Yu Wu, Jun Yan, Carl Yang, Hongkun Yu
Abstract: Large Language Models (LLMs) are widely used as judges to evaluate response quality, providing a scalable alternative to human evaluation. However, most LLM judges operate solely on intrinsic text-based reasoning, limiting their ability to verify complex constraints or perform accurate computation. Motivated by the success of tool-integrated reasoning (TIR) in numerous tasks, we propose TIR-Judge, an end-to-end RL framework for training LLM judges that integrates a code executor for precise evaluation. TIR-Judge is built on three principles: (i) diverse training across verifiable and non-verifiable domains, (ii) flexible judgment formats (pointwise, pairwise, listwise), and (iii) iterative RL that bootstraps directly from the initial model without distillation. On seven public benchmarks, TIR-Judge surpasses strong reasoning-based judges by up to 6.4% (pointwise) and 7.7% (pairwise), and achieves listwise performance comparable to Claude-Opus-4 despite having only 8B parameters. Remarkably, TIR-Judge-Zero - trained entirely without distilled judge trajectories, matches the performance of distilled variants, demonstrating that tool-augmented judges can self-evolve through iterative reinforcement learning.
Authors: Kevin Qiu, Marek Cygan
Abstract: We introduce Debate2Create (D2C), a multi-agent LLM framework that formulates robot co-design as structured, iterative debate grounded in physics-based evaluation. A design agent and control agent engage in a thesis-antithesis-synthesis loop, while pluralistic LLM judges provide multi-objective feedback to steer exploration. Across five MuJoCo locomotion benchmarks, D2C achieves up to $3.2\times$ the default Ant score and $\sim9\times$ on Swimmer, outperforming prior LLM-based methods and black-box optimization. Iterative debate yields 18--35% gains over compute-matched zero-shot generation, and D2C-generated rewards transfer to default morphologies in 4/5 tasks. Our results demonstrate that structured multi-agent debate offers an effective alternative to hand-designed objectives for joint morphology-reward optimization.
Authors: Hokyun Im, Euijin Jeong, Andrey Kolobov, Jianlong Fu, Youngwoon Lee
Abstract: Vision-language-action models (VLAs) trained on large-scale robotic datasets have demonstrated strong performance on manipulation tasks, including bimanual tasks. However, because most public datasets focus on single-arm demonstrations, adapting VLAs for bimanual tasks typically requires substantial additional bimanual data and fine-tuning. To address this challenge, we introduce TwinVLA, a modular framework that composes two copies of a pretrained single-arm VLA into a coordinated bimanual VLA. Unlike monolithic cross-embodiment models trained on mixtures of single-arm and bimanual data, TwinVLA improves both data efficiency and performance by composing pretrained single-arm policies. Across diverse bimanual tasks in real-world and simulation settings, TwinVLA outperforms a comparably-sized monolithic RDT-1B model without requiring any bimanual pretraining. Furthermore, it narrows the gap to state-of-the-art model $\pi_0$, which relies on extensive proprietary bimanual data and compute cost. These results establish our modular composition approach as a data-efficient and scalable path toward high-performance bimanual manipulation, leveraging public single-arm data.
Authors: Seulgi Kim, Kiran Kokilepersaud, Mohit Prabhushankar, Ghassan AlRegib
Abstract: Multi-modal fusion methods often suffer from two types of representation collapse: feature collapse where individual dimensions lose their discriminative power (as measured by eigenspectra), and modality collapse where one dominant modality overwhelms the other. Applications like human action anticipation that require fusing multifarious sensor data are hindered by both feature and modality collapse. However, existing methods attempt to counter feature collapse and modality collapse separately. This is because there is no unifying framework that efficiently addresses feature and modality collapse in conjunction. In this paper, we posit the utility of effective rank as an informative measure that can be utilized to quantify and counter both the representation collapses. We propose \textit{Rank-enhancing Token Fuser}, a theoretically grounded fusion framework that selectively blends less informative features from one modality with complementary features from another modality. We show that our method increases the effective rank of the fused representation. To address modality collapse, we evaluate modality combinations that mutually increase each others' effective rank. We show that depth maintains representational balance when fused with RGB, avoiding modality collapse. We validate our method on action anticipation, where we present \texttt{R3D}, a depth-informed fusion framework. Extensive experiments on NTURGBD, UTKinect, and DARai demonstrate that our approach significantly outperforms prior state-of-the-art methods by up to 3.74\%. Our code is available at: \href{https://github.com/olivesgatech/R3D}{https://github.com/olivesgatech/R3D}.
URLs: https://github.com/olivesgatech/R3D, https://github.com/olivesgatech/R3D
Authors: Youngjoo Yun, Rishabh Dudeja
Abstract: In differential privacy, random noise is introduced to privatize summary statistics of a sensitive dataset before releasing them. The noise level determines the privacy loss, which quantifies how easily an adversary can detect a target individual's presence in the dataset using the published statistic. Most privacy analyses provide upper bounds on the privacy loss. Sometimes, these bounds offer weak privacy guarantees unless the noise level is so high that it overwhelms the meaningful signal. It is unclear whether such high noise levels are necessary or a limitation of loose and pessimistic privacy bounds. This paper explores whether it is possible to obtain sharp privacy characterizations that determine the exact privacy loss of a mechanism on a given dataset. We study this problem in the context of differentially private principal component analysis (PCA), where the goal is to privatize the leading principal components of a dataset with $n$ samples and $p$ features. We analyze the exponential mechanism in a model-free setting and provide sharp utility and privacy characterizations in the high-dimensional limit ($p \rightarrow \infty$). We show that in high dimensions, detecting a target individual's presence using privatized PCs is exactly as hard as distinguishing between two Gaussians with slightly different means, where the mean difference depends on certain spectral properties of the dataset. Our analysis combines the hypothesis-testing formulation of privacy guarantees proposed by Dong, Roth, and Su (2022) with Le Cam's contiguity arguments.
Authors: Tianrui Feng, Zhi Li, Shuo Yang, Haocheng Xi, Muyang Li, Xiuyu Li, Lvmin Zhang, Keting Yang, Kelly Peng, Song Han, Maneesh Agrawala, Kurt Keutzer, Akio Kodaira, Chenfeng Xu
Abstract: Generative models are reshaping the live-streaming industry by redefining how content is created, styled, and delivered. Previous image-based streaming diffusion models have powered efficient and creative live streaming products but have hit limits on temporal consistency due to the foundation of image-based designs. Recent advances in video diffusion have markedly improved temporal consistency and sampling efficiency for offline generation. However, offline generation systems primarily optimize throughput by batching large workloads. In contrast, live online streaming operates under strict service-level objectives (SLOs): time-to-first-frame must be minimal, and every frame must meet a per-frame deadline with low jitter. Besides, scalable multi-GPU serving for real-time streams remains largely unresolved so far. To address this, we present StreamDiffusionV2, a training-free pipeline for interactive live streaming with video diffusion models. StreamDiffusionV2 integrates an SLO-aware batching scheduler and a block scheduler, together with a sink-token--guided rolling KV cache, a motion-aware noise controller, and other system-level optimizations. Moreover, we introduce a scalable pipeline orchestration that parallelizes the diffusion process across denoising steps and network layers, achieving near-linear FPS scaling without violating latency guarantees. The system scales seamlessly across heterogeneous GPU environments and supports flexible denoising steps (e.g., 1--4), enabling both ultra-low-latency and higher-quality modes. Without TensorRT or quantization, StreamDiffusionV2 renders the first frame within 0.5s and attains 58.28 FPS with a 14B-parameter model and 64.52 FPS with a 1.3B-parameter model on four H100 GPUs, making state-of-the-art generative live streaming practical and accessible--from individual creators to enterprise-scale platforms.
Authors: Boran Zhao, Jin Cui, Jiajun Xu, Jiaqi Guo, Shuo Guan, Pengju Ren
Abstract: Coreset selection compresses large datasets into compact, representative subsets, reducing the energy and computational burden of training deep neural networks. Existing methods are either: (i) DNN-based, which are tied to model-specific parameters and introduce architectural bias; or (ii) DNN-free, which rely on heuristics lacking theoretical guarantees. Neither approach explicitly constrains distributional equivalence, largely because continuous distribution matching is considered inapplicable to discrete sampling. Moreover, prevalent metrics (e.g., MSE, KL, CE, MMD) cannot accurately capture higher-order moment discrepancies, leading to suboptimal coresets. In this work, we propose FAST, the first DNN-free distribution-matching coreset selection framework that formulates the coreset selection task as a graph-constrained optimization problem grounded in spectral graph theory and employs the Characteristic Function Distance (CFD) to capture full distributional information in the frequency domain. We further discover that naive CFD suffers from a "vanishing phase gradient" issue in medium and high-frequency regions; to address this, we introduce an Attenuated Phase-Decoupled CFD. Furthermore, for better convergence, we design a Progressive Discrepancy-Aware Sampling strategy that progressively schedules frequency selection from low to high, preserving global structure before refining local details and enabling accurate matching with fewer frequencies while avoiding overfitting. Extensive experiments demonstrate that FAST significantly outperforms state-of-the-art coreset selection methods across all evaluated benchmarks, achieving an average accuracy gain of 9.12%. Compared to other baseline coreset methods, it reduces power consumption by 96.57% and achieves a 2.2x average speedup, underscoring its high performance and energy efficiency.
Authors: Chieh-Yun Chen, Zhonghao Wang, Qi Chen, Zhifan Ye, Min Shi, Yue Zhao, Yinan Zhao, Hui Qu, Wei-An Lin, Yiru Shen, Ajinkya Kale, Irfan Essa, Humphrey Shi
Abstract: Reinforcement learning from human feedback (RLHF) with reward models has advanced alignment of generative models to human aesthetic and perceptual preferences. However, jointly optimizing multiple rewards often incurs an alignment tax, improving one dimension while degrading others. To address this, we introduce two complementary methods: MapReduce LoRA and Reward-aware Token Embedding (RaTE). MapReduce LoRA trains preference-specific LoRA experts in parallel and iteratively merges them to refine a shared base model; RaTE learns reward-specific token embeddings that compose at inference for flexible preference control. Experiments on Text-to-Image generation (Stable Diffusion 3.5 Medium and FLUX.1-dev) show improvements of 36.1%, 4.6%, and 55.7%, and 32.7%, 4.3%, and 67.1% on GenEval, PickScore, and OCR, respectively. On Text-to-Video generation (HunyuanVideo), visual and motion quality improve by 48.1% and 90.0%, respectively. On the language task, Helpful Assistant, with Llama-2 7B, helpful and harmless improve by 43.4% and 136.7%, respectively. Our framework sets a new state-of-the-art multi-preference alignment recipe across modalities.
Authors: Shaunak Dhande, Chutian Ma, Giacinto Paolo Saggese, Paul Smith, Krishna Taduri
Abstract: Predictive maintenance in manufacturing environments presents a challenging optimization problem characterized by extreme cost asymmetry, where missed failures incur costs roughly fifty times higher than false alarms. Predictive maintenance in manufacturing environments presents a challenging optimization problem characterized by extreme cost asymmetry, where missed failures incur costs roughly fifty times higher than false alarms. Conventional machine learning approaches typically optimize statistical accuracy metrics that do not reflect this operational reality and cannot reliably distinguish causal relationships from spurious correlations. This study benchmarks eight predictive models, ranging from baseline statistical approaches to Bayesian structural causal methods, on a dataset of 10,000 CNC machines with a 3.3 percent failure prevalence. While ensemble correlation-based models such as Random Forest (L4) achieve the highest raw cost savings (70.8 percent reduction), the Bayesian Structural Causal Model (L7) delivers competitive financial performance (66.4 percent cost reduction) with an inherent ability of failure attribution, which correlation-based models do not readily provide. The model achieves perfect attribution for HDF, PWF, and OSF failure types. These results suggest that causal methods, when combined with domain knowledge and Bayesian inference, offer a potentially favorable trade-off between predictive performance and operational interpretability in predictive maintenance applications.
Authors: Chaoyi Pan, Giri Anantharaman, Nai-Chieh Huang, Claire Jin, Daniel Pfrommer, Chenyang Yuan, Frank Permenter, Guannan Qu, Nicholas Boffi, Guanya Shi, Max Simchowitz
Abstract: Generative models, like flows and diffusions, have recently emerged as popular and efficacious policy parameterizations in robotics. There has been much speculation as to the factors underlying their successes, ranging from capturing multi-modal action distribution to expressing more complex behaviors. In this work, we perform a comprehensive evaluation of popular generative control policies (GCPs) on common behavior cloning (BC) benchmarks. We find that GCPs do not owe their success to their ability to capture multi-modality or to express more complex observation-to-action mappings. Instead, we find that their advantage stems from iterative computation, as long as intermediate steps are supervised during training and this supervision is paired with a suitable level of stochasticity. As a validation of our findings, we show that a minimum iterative policy (MIP), a lightweight two-step regression-based policy, essentially matches the performance of flow GCPs, and often outperforms distilled shortcut models. Our results suggest that the distribution-fitting component of GCPs is less salient than commonly believed, and point toward new design spaces focusing solely on control performance. Project page: https://simchowitzlabpublic.github.io/much-ado-about-noising-project/
URLs: https://simchowitzlabpublic.github.io/much-ado-about-noising-project/
Authors: Zhenkai Wu, Xiaowen Ma, Zhenliang Ni, Dengming Zhang, Han Shu, Xin Jiang, Xinghao Chen
Abstract: Vision-language models (VLMs) excel at image understanding tasks, but the large number of visual tokens imposes significant computational costs, hindering deployment on mobile devices. Many pruning methods rely solely on token importance and thus overlook inter-token redundancy, retaining numerous duplicated tokens and wasting capacity. Although some redundancy-aware approaches have been proposed, they often ignore the spatial relationships among visual tokens. This can lead to overly sparse selections of retained tokens that fail to adequately cover the regions of target objects. To address these limitations, we propose VLM-Pruner, a training-free token pruning algorithm that explicitly balances redundancy and spatial sparsity. We introduce a centrifugal token pruning paradigm that enables near-to-far selection while prioritizing the preservation of fine-grained object details. Moreover, we design a Buffering for Spatial Sparsity (BSS) criterion that defers the selection of spatially distant tokens. We further adopt a parallel greedy strategy to conduct token selection efficiently. To mitigate information loss from pruning, we selectively fuse salient information from the discarded tokens into the retained ones. Comprehensive comparisons demonstrate that VLM-Pruner consistently outperforms strong baselines across five VLMs with an 88.9\% pruning rate, while delivering an end-to-end inference speedup. The code is available at https://github.com/Casey-bit/VLMPruner.
Authors: Qiming Bao, Xiaoxuan Fu, Michael Witbrock
Abstract: Large language models (LLMs) excel at many natural language tasks, yet their reasoning reliability under structured perturbations of rule-based systems remains brittle. We present a controlled evaluation framework consisting of four stress tests: (1) rule deletion (redundant vs. essential); (2) contradictory evidence injection; (3) logic-preserving rewrites; and (4) multi-law equivalence stacking. While representative model families (BERT, Qwen2, and TinyLlama) achieve Acc = 1.0000 on base tasks, our framework reveals a critical failure mode termed Logic Inertia - a total breakdown (Acc = 0.0000) under contradictions, where deductive momentum overrides factual reality. To resolve this, we propose Conflict-Aware Fusion, a framework grounded in the Cognitive Structure Hypothesis which posits that robust reasoning requires an explicit structural inductive bias. By imposing a dual-process architecture that separates premise verification from logical deduction, Conflict-Aware Fusion eliminates logic inertia, achieving 1.0000 accuracy on both base and contradictory stress tests, and significantly enhancing robustness to missing evidence. Our results demonstrate that, for reliable multi-step reasoning, structural verification discipline is as critical as training data scale, providing a blueprint for building robust, contradiction-aware AI systems https://github.com/14H034160212/lemo. See the OpenAI/Evals pull request https://github.com/openai/evals/pull/1622.
URLs: https://github.com/14H034160212/lemo., https://github.com/openai/evals/pull/1622.
Authors: Antonin Poch\'e, Thomas Mullor, Gabriele Sarti, Fr\'ed\'eric Boisnard, Corentin Friedrich, Charlotte Claye, Fran\c{c}ois Hoofd, Raphael Bernas, C\'eline Hudelot, Fanny Jourdan
Abstract: Interpreto is an open-source Python library for interpreting HuggingFace language models, from early BERT variants to LLMs. It provides two complementary families of methods: attribution methods and concept-based explanations. The library bridges recent research and practical tooling by exposing explanation workflows through a unified API for both classification and text generation. A key differentiator is its end-to-end concept-based pipeline (from activation extraction to concept learning, interpretation, and scoring), which goes beyond feature-level attributions and is uncommon in existing libraries.
Authors: Liviu Aolaritei, Michael I. Jordan
Abstract: The problem of stopping stochastic gradient descent (SGD) in an online manner, based solely on the observed trajectory, is a challenging theoretical problem with significant consequences for applications. While SGD is routinely monitored as it runs, the classical theory of SGD provides guarantees only at pre-specified iteration horizons and offers no valid way to decide, based on the observed trajectory, when further computation is justified. We address this longstanding gap by developing anytime-valid confidence sequences for stochastic gradient methods, which remain valid under continuous monitoring and directly induce statistically valid, trajectory-dependent stopping rules: stop as soon as the current upper confidence bound on an appropriate performance measure falls below a user-specified tolerance. The confidence sequences are constructed using nonnegative supermartingales, are time-uniform, and depend only on observable quantities along the SGD trajectory, without requiring prior knowledge of the optimization horizon. In convex optimization, this yields anytime-valid certificates for weighted suboptimality of projected SGD under general stepsize schedules, without assuming smoothness or strong convexity. In nonconvex optimization, it yields time-uniform certificates for weighted first-order stationarity under smoothness assumptions. We further characterize the stopping-time complexity of the resulting stopping rules under standard stepsize schedules. To the best of our knowledge, this is the first framework that provides statistically valid, time-uniform stopping rules for SGD across both convex and nonconvex settings based solely on its observed trajectory.
Authors: Zhihan Huang, Ziang Niu
Abstract: Goodness-of-fit (GoF) tests are fundamental for assessing model adequacy. Score-based tests are appealing because they require fitting the model only once under the null. However, extending them to powerful nonparametric alternatives is difficult due to the lack of suitable score functions. Through a class of exponentially tilted models, we show that the resulting score-based GoF tests are equivalent to the tests based on integral probability metrics (IPMs) indexed by a function class. When the class is rich, the test is universally consistent. This simple yet insightful perspective enables reinterpretation of classical distance-based testing procedures-including those based on Kolmogorov-Smirnov distance, Wasserstein-1 distance, and maximum mean discrepancy-as arising from score-based constructions. Building on this insight, we propose a new nonparametric score-based GoF test through a special class of IPM induced by kernelized Stein's function class, called semiparametric kernelized Stein discrepancy (SKSD) test. Compared with other nonparametric score-based tests, the SKSD test is computationally efficient and accommodates general nuisance-parameter estimators, supported by a generic parametric bootstrap procedure. The SKSD test is universally consistent and attains Pitman efficiency. Moreover, SKSD test provides simple GoF tests for models with intractable likelihoods but tractable scores with the help of Stein's identity and we use two popular models, kernel exponential family and conditional Gaussian models, to illustrate the power of our method. Our method achieves power comparable to task-specific normality tests such as Anderson-Darling and Lilliefors, despite being designed for general nonparametric alternatives.
Authors: Sel\c{c}uk Kayacan
Abstract: We propose a functorial framework for persistent homology based on finite topological spaces and their associated posets. Starting from a finite metric space, we associate a filtration of finite topologies whose structure maps are continuous identity maps. By passing functorially to posets and to order complexes, we obtain persistence modules without requiring inclusion relations between the resulting complexes. We show that standard poset-level simplifications preserve persistent invariants and establish stability of the resulting persistence diagrams under perturbations of the input metric in a basic density-based instantiation, illustrating how stability arguments arise naturally in our framework. We further introduce a concrete density-guided construction, designed to be faithful to anchor neighborhood structure at each scale, and demonstrate its practical viability through an implementation tested on real datasets.
Authors: Chenji Lu, Zhuo Chen, Hui Zhao, Zhenyi Wang, Pengjie Wang, Chuan Yu, Jian Xu
Abstract: Search relevance plays a central role in web e-commerce. While large language models (LLMs) have shown significant results on relevance task, existing benchmarks lack sufficient complexity for comprehensive model assessment, resulting in an absence of standardized relevance evaluation metrics across the industry. To address this limitation, we propose Rule-Aware benchmark with Image for Relevance assessment(RAIR), a Chinese dataset derived from real-world scenarios. RAIR established a standardized framework for relevance assessment and provides a set of universal rules, which forms the foundation for standardized evaluation. Additionally, RAIR analyzes essential capabilities required for current relevance models and introduces a comprehensive dataset consists of three subset: (1) a general subset with industry-balanced sampling to evaluate fundamental model competencies; (2) a long-tail hard subset focus on challenging cases to assess performance limits; (3) a visual salience subset for evaluating multimodal understanding capabilities. We conducted experiments on RAIR using 14 open and closed-source models. The results demonstrate that RAIR presents sufficient challenges even for GPT-5, which achieved the best performance. RAIR data are now available, serving as an industry benchmark for relevance assessment while providing new insights into general LLM and Visual Language Model(VLM) evaluation.
Authors: Yash Saxena, Manas Gaur
Abstract: Retrieval Augmented Generation (RAG) has made significant strides in overcoming key limitations of large language models, such as hallucination, lack of contextual grounding, and issues with transparency. However, traditional RAG systems consist of three interconnected neural components - the retriever, re-ranker, and generator - whose internal reasoning processes remain opaque. This lack of transparency complicates interpretability, hinders debugging efforts, and erodes trust, especially in high-stakes domains where clear decision-making is essential. To address these challenges, we introduce the concept of Neurosymbolic RAG, which integrates symbolic reasoning using a knowledge graph with neural retrieval techniques. This new framework aims to answer two primary questions: (a) Can retrievers provide a clear and interpretable basis for document selection? (b) Can symbolic knowledge enhance the clarity of the retrieval process? We propose three methods to improve this integration. First is MAR (Knowledge Modulation Aligned Retrieval) that employs modulation networks to refine query embeddings using interpretable symbolic features, thereby making document matching more explicit. Second, KG-Path RAG enhances queries by traversing knowledge graphs to improve overall retrieval quality and interpretability. Lastly, Process Knowledge-infused RAG utilizes domain-specific tools to reorder retrieved content based on validated workflows. Preliminary results from mental health risk assessment tasks indicate that this neurosymbolic approach enhances both transparency and overall performance
Authors: Hector Zenil
Abstract: We formalise recursive self-training in Large Language Models (LLMs) and Generative AI as a discrete-time dynamical system. We prove that if the proportion of exogenous, externally grounded signal $\alpha_t$ vanishes asymptotically ($\alpha_t \to 0$), the system undergoes degenerative dynamics. We derive two fundamental failure modes: (1) \textit{Entropy Decay}, where finite sampling effects induce monotonic loss of distributional diversity, and (2) \textit{Variance Amplification}, where the absence of persistent grounding causes distributional drift via a random-walk mechanism. These behaviours are architectural invariants of distributional learning on finite samples. We show that the collapse results apply specifically to closed-loop density matching without persistent external signal. Systems with non-vanishing exogenous grounding fall outside this regime. However, mainstream Singularity, AGI, and ASI narratives typically posit systems that become increasingly autonomous and require little to no human or external intervention for self-improvement. In that autonomy regime, the vanishing-signal condition is satisfied, and collapse follows under KL-based objectives. To overcome these limits, we propose neurosymbolic integration based on algorithmic probability and program synthesis. The Coding Theorem Method (CTM) enables identification of generative mechanisms rather than mere correlations, escaping the distribution-only constraints that bind standard statistical learning. We conclude that fully autonomous recursive density matching leads to degenerative fixed points, whereas externally anchored or mechanism-based approaches operate under fundamentally different asymptotic dynamics.
Authors: Yinan Hu, Esteban G. Tabak
Abstract: A novel framework for density estimation under expectation constraints is proposed. The framework minimizes the Wasserstein distance between the estimated density and a prior, subject to the constraints that the expected value of a set of functions adopts or exceeds given values. The framework is generalized to include regularization inequalities to mitigate the artifacts in the target measure. An annealing-like algorithm is developed to address non-smooth constraints, with its effectiveness demonstrated through both synthetic and proof-of-concept real world examples in finance.
Authors: Bertie Vidgen, Austin Mann, Abby Fennelly, John Wright Stanly, Lucas Rothman, Marco Burstein, Julien Benchek, David Ostrofsky, Anirudh Ravichandran, Debnil Sur, Neel Venugopal, Alannah Hsia, Isaac Robinson, Calix Huang, Olivia Varones, Daniyal Khan, Michael Haines, Austin Bridges, Jesse Boyle, Koby Twist, Zach Richards, Chirag Mahapatra, Brendan Foody, Osvald Nitski
Abstract: We introduce the AI Productivity Index for Agents (APEX-Agents), a benchmark for assessing whether AI agents can execute long-horizon, cross-application tasks created by investment banking analysts, management consultants, and corporate lawyers. APEX-Agents requires agents to navigate realistic work environments with files and tools. We test eight agents for the leaderboard using Pass@1. Gemini 3 Flash (Thinking=High) achieves the highest score of 24.0%, followed by GPT-5.2 (Thinking=High), Claude Opus 4.5 (Thinking=High), and Gemini 3 Pro (Thinking=High). We open source the APEX-Agents benchmark (n=480) with all prompts, rubrics, gold outputs, files, and metadata. We also open source Archipelago, our infrastructure for agent execution and evaluation.
Authors: Saptarshi Roy, Alessandro Rinaldo, Purnamrita Sarkar
Abstract: In recent years, Rectified flow (RF) has gained considerable popularity largely due to its generation efficiency and state-of-the-art performance. In this paper, we investigate the degree to which RF automatically adapts to the intrinsic low dimensionality of the support of the target distribution to accelerate sampling. We show that, using a carefully designed choice of the time-discretization scheme and with sufficiently accurate drift estimates, the RF sampler enjoys an iteration complexity of order $O(k/\varepsilon)$ (up to log factors), where $\varepsilon$ is the precision in total variation distance and $k$ is the intrinsic dimension of the target distribution. In addition, we show that the denoising diffusion probabilistic model (DDPM) procedure is equivalent to a stochastic version of RF by establishing a novel connection between these processes and stochastic localization. Building on this connection, we further design a stochastic RF sampler that also adapts to the low-dimensionality of the target distribution under milder requirements on the accuracy of the drift estimates, and also with a specific time schedule. We illustrate with simulations on the synthetic data and text-to-image data experiments the improved performance of the proposed samplers implementing the newly designed time-discretization schedules.
Authors: Yonghan Jung, Bogyeong Kang
Abstract: We develop a data-driven information-theoretic framework for sharp partial identification of causal effects under unmeasured confounding. Existing approaches often rely on restrictive assumptions, such as bounded or discrete outcomes; require external inputs (for example, instrumental variables, proxies, or user-specified sensitivity parameters); necessitate full structural causal model specifications; or focus solely on population-level averages while neglecting covariate-conditional effects. We overcome all four limitations simultaneously by establishing novel information-theoretic, data-driven divergence bounds. Our key theoretical contribution shows that the f-divergence between the observational distribution P(Y | A = a, X = x) and the interventional distribution P(Y | do(A = a), X = x) is upper bounded by a function of the propensity score alone. This result enables sharp partial identification of conditional causal effects directly from observational data, without requiring external sensitivity parameters, auxiliary variables, full structural specifications, or outcome boundedness assumptions. For practical implementation, we develop a semiparametric estimator satisfying Neyman orthogonality (Chernozhukov et al., 2018), which ensures root-n consistent inference even when nuisance functions are estimated via flexible machine learning methods. Simulation studies and real-world data applications, implemented in the GitHub repository (https://github.com/yonghanjung/Information-Theretic-Bounds), demonstrate that our framework provides tight and valid causal bounds across a wide range of data-generating processes.
URLs: https://github.com/yonghanjung/Information-Theretic-Bounds),
Authors: Yuhang Zhou, Kai Zheng, Qiguang Chen, Mengkang Hu, Qingfeng Sun, Can Xu, Jingjing Chen
Abstract: Deep research agents have shown remarkable potential in handling long-horizon tasks. However, state-of-the-art performance typically relies on online reinforcement learning (RL), which is financially expensive due to extensive API calls. While offline training offers a more efficient alternative, its progress is hindered by the scarcity of high-quality research trajectories. In this paper, we demonstrate that expensive online reinforcement learning is not all you need to build powerful research agents. To bridge this gap, we introduce a fully open-source suite designed for effective offline training. Our core contributions include DeepForge, a ready-to-use task synthesis framework that generates large-scale research queries without heavy preprocessing; and a curated collection of 66k QA pairs, 33k SFT trajectories, and 21k DPO pairs. Leveraging these resources, we train OffSeeker (8B), a model developed entirely offline. Extensive evaluations across six benchmarks show that OffSeeker not only leads among similar-sized agents but also remains competitive with 30B-parameter systems trained via heavy online RL.
Authors: Zachary Cooper-Baldock, Paulo E. Santos, Russell S. A. Brinkworth, Karl Sammut
Abstract: Machine learning (ML) offers transformative potential for computational fluid dynamics (CFD), promising to accelerate simulations, improve turbulence modelling, and enable real-time flow prediction and control-capabilities that could fundamentally change how engineers approach fluid dynamics problems. However, the exploration of ML in fluid dynamics is critically hampered by the scarcity of large, diverse, and high-fidelity datasets suitable for training robust models. This limitation is particularly acute for highly turbulent flows, which dominate practical engineering applications yet remain computationally prohibitive to simulate at scale. High-Reynolds number turbulent datasets are essential for ML models to learn the complex, multi-scale physics characteristic of real-world flows, enabling generalisation beyond the simplified, low-Reynolds number regimes often represented in existing datasets. This paper introduces WAKESET, a novel, large-scale CFD dataset of highly turbulent flows, designed to address this critical gap. The dataset captures the complex hydrodynamic interactions during the underwater recovery of an autonomous underwater vehicle by a larger extra-large uncrewed underwater vehicle. It comprises 1,091 high-fidelity Reynolds-Averaged Navier-Stokes simulations, augmented to 4,364 instances, covering a wide operational envelope of speeds (up to Reynolds numbers of 1.09 x 10^8) and turning angles. This work details the motivation for this new dataset by reviewing existing resources, outlines the hydrodynamic modelling and validation underpinning its creation, and describes its structure. The dataset's focus on a practical engineering problem, its scale, and its high turbulence characteristics make it a valuable resource for developing and benchmarking ML models for flow field prediction, surrogate modelling, and autonomous navigation in complex underwater environments.
Authors: Zhiyu An, Wan Du
Abstract: Social choice has become a foundational component of modern machine learning systems. From auctions and resource allocation to the alignment of large generative models, machine learning pipelines increasingly aggregate heterogeneous preferences and incentives into collective decisions. In effect, many contemporary machine learning systems already implement social choice mechanisms, often implicitly and without explicit normative scrutiny. This Review surveys differentiable social choice: an emerging paradigm that formulates voting rules, mechanisms, and aggregation procedures as learnable, differentiable models optimized from data. We synthesize work across auctions, decision aggregation, and preference learning, showing how classical axioms and impossibility results reappear as objectives, constraints, and optimization trade-offs. We conclude by identifying 18 open problems defining a new research agenda at the intersection of machine learning and social choice theory.
Authors: Risal Shahriar Shefin, Debashis Gupta, Thai Le, Sarra Alqahtani
Abstract: Multi-Agent Reinforcement Learning (MARL) is increasingly deployed in safety-critical domains, yet methods for interpretable failure detection and attribution remain underdeveloped. We introduce a two-stage gradient-based framework that provides interpretable diagnostics for three critical failure analysis tasks: (1) detecting the true initial failure source (Patient-0); (2) validating why non-attacked agents may be flagged first due to domino effects; and (3) tracing how failures propagate through learned coordination pathways. Stage 1 performs interpretable per-agent failure detection via Taylor-remainder analysis of policy-gradient costs, declaring an initial Patient-0 candidate at the first threshold crossing. Stage 2 provides validation through geometric analysis of critic derivatives-first-order sensitivity and directional second-order curvature aggregated over causal windows to construct interpretable contagion graphs. This approach explains "downstream-first" detection anomalies by revealing pathways that amplify upstream deviations. Evaluated across 500 episodes in Simple Spread (3 and 5 agents) and 100 episodes in StarCraft II using MADDPG and HATRPO, our method achieves 88.2-99.4% Patient-0 detection accuracy while providing interpretable geometric evidence for detection decisions. By moving beyond black-box detection to interpretable gradient-level forensics, this framework offers practical tools for diagnosing cascading failures in safety-critical MARL systems.
Authors: Shih-Fang Chen, Jun-Cheng Chen, I-Hong Jhuo, Yen-Yu Lin
Abstract: Human perception for effective object tracking in a 2D video stream arises from the implicit use of prior 3D knowledge combined with semantic reasoning. In contrast, most generic object tracking (GOT) methods primarily rely on 2D features of the target and its surroundings while neglecting 3D geometric cues, which makes them susceptible to partial occlusion, distractors, and variations in geometry and appearance. To address this limitation, we introduce GOT-Edit, an online cross-modality model editing approach that integrates geometry-aware cues into a generic object tracker from a 2D video stream. Our approach leverages features from a pre-trained Visual Geometry Grounded Transformer to enable geometric cue inference from only a few 2D images. To tackle the challenge of seamlessly combining geometry and semantics, GOT-Edit performs online model editing with null-space constrained updates that incorporate geometric information while preserving semantic discrimination, yielding consistently better performance across diverse scenarios. Extensive experiments on multiple GOT benchmarks demonstrate that GOT-Edit achieves superior robustness and accuracy, particularly under occlusion and clutter, establishing a new paradigm for combining 2D semantics with 3D geometric reasoning for generic object tracking.
Authors: Aladin Djuhera, Swanand Ravindra Kadhe, Farhan Ahmed, Heiko Ludwig, Holger Boche
Abstract: Advances in large language models (LLMs) are driving a shift toward using reinforcement learning (RL) to train agents from iterative, multi-turn interactions across tasks. However, multi-turn RL remains challenging as rewards are often sparse or delayed, and environments can be stochastic. In this regime, naive trajectory sampling can hinder exploitation and induce mode collapse. We propose TSR (Trajectory-Search Rollouts), a training-time approach that repurposes test-time scaling ideas for improved per-turn rollout generation. TSR performs lightweight tree-style search to construct high-quality trajectories by selecting high-scoring actions at each turn using task-specific feedback. This improves rollout quality and stabilizes learning while leaving the underlying optimization objective unchanged, making TSR optimizer-agnostic. We instantiate TSR with best-of-N, beam, and shallow lookahead search, and pair it with PPO and GRPO, achieving up to 15% performance gains and more stable learning on Sokoban, FrozenLake, and WebShop tasks at a one-time increase in training compute. By moving search from inference time to the rollout stage of training, TSR provides a simple and general mechanism for stronger multi-turn agent learning, complementary to existing frameworks and rejection-sampling-style selection methods.
Authors: Massimo Martinelli, Elena Tomassi, Nafiou Arouna, Morena Gabriele, Laryssa Perez Fabbri, Luisa Pozzo, Bianca Castiglioni, Paola Cremonesi, Giuseppe Conte, Davide Moroni, Laura Pucci
Abstract: Rapid and non-destructive assessment of milk quality is crucial to ensuring both nutritional value and food safety. In this study, we investigated the potential of visible and hyperspectral imaging as cost-effective and quick-response alternatives to conventional chemical analyses for characterizing key properties of cow\'s milk. A total of 52 milk samples were analysed to determine their biochemical composition (polyphenols, antioxidant capacity, and fatty acids) using spectrophotometer methods and standard gas-liquid and high-performance liquid chromatography (GLC/HPLC). Concurrently, visible (RGB) images were captured using a standard smartphone, and hyperspectral data were acquired in the near-infrared range. A comprehensive analytical framework, including eleven different machine learning algorithms, was employed to correlate imaging features with biochemical measurements. Analysis of visible images accurately distinguished between fresh samples and those stored for 12 days (100 percent accuracy) and achieved perfect discrimination between antibiotic-treated and untreated groups (100 percent accuracy). Moreover, image-derived features enabled perfect prediction of the polyphenols content and the antioxidant capacity using an XGBoost model. Hyperspectral imaging further achieved classification accuracies exceeding 95 percent for several individual fatty acids and 94.8 percent for treatment groups using a Random Forest model. These findings demonstrate that both visible and hyperspectral imaging, when coupled with machine learning, are powerful, non-invasive tools for the rapid assessment of milk\'s chemical and nutritional profiles, highlighting the strong potential of imaging-based approaches for milk quality assessment.
Authors: Harri Vanhems, Yue Zhao, Peng Shi, Archer Y. Yang
Abstract: Standard regression methods typically optimize a single pointwise objective, such as mean squared error, which conflates the learning of ordering with the learning of scale. This coupling renders models vulnerable to outliers and heavy-tailed noise. We propose CAIRO (Calibrate After Initial Rank Ordering), a framework that decouples regression into two distinct stages. In the first stage, we learn a scoring function by minimizing a scale-invariant ranking loss; in the second, we recover the target scale via isotonic regression. We theoretically characterize a class of "Optimal-in-Rank-Order" objectives -- including variants of RankNet and Gini covariance -- and prove that they recover the ordering of the true conditional mean under mild assumptions. We further show that subsequent monotone calibration recovers the true regression function at the population level and mathematically guarantees that finite-sample predictions are strictly auto-calibrated. Empirically, CAIRO combines the representation learning of neural networks with the robustness of rank-based statistics. It matches the performance of state-of-the-art tree ensembles on tabular benchmarks and significantly outperforms standard regression objectives in regimes with heavy-tailed or heteroskedastic noise.
Authors: Lunjun Zhang, Ryan Chen, Bradly C. Stadie
Abstract: Building agentic systems that can autonomously self-improve from experience is a longstanding goal of AI. Large language models (LLMs) today primarily self-improve via two mechanisms: self-reflection for context updates, and reinforcement learning (RL) for weight updates. In this work, we propose Evolutionary System Prompt Learning (E-SPL), a method for jointly improving model contexts and model weights. In each RL iteration, E-SPL samples trajectories under multiple system prompts in parallel. It applies RL updates to LLM weights conditioned on system prompts, and evolutionary updates to system prompts via mutation and crossover, two genetic operators based on LLM self-reflection. Each system prompt is assigned a TrueSkill rating for evolutionary selection, updated from relative performance within each RL iteration. E-SPL encourages a natural division between declarative knowledge encoded in prompts and procedural knowledge encoded in weights, resulting in improved performance across reasoning and agentic tasks. For instance, in an easy-to-hard (AIME $\rightarrow$ BeyondAIME) generalization setting, E-SPL improves RL success rate from 38.8% $\rightarrow$ 45.1% while also outperforming reflective prompt evolution (40.0%). Overall, our results demonstrate that RL and evolutionary prompt search are deeply synergistic, and unifying the two yields consistent gains in sample efficiency and generalization. Code: https://github.com/LunjunZhang/E-SPL
Authors: Richard Bergna, Stefan Depeweg, Sergio Calvo-Ordo\~nez, Jonathan Plenk, Alvaro Cartea, Jose Miguel Hern\'andez-Lobato
Abstract: Reliable uncertainty estimates are crucial for deploying pretrained models; yet, many strong methods for quantifying uncertainty require retraining, Monte Carlo sampling, or expensive second-order computations and may alter a frozen backbone's predictions. To address this, we introduce Gaussian Process Activations (GAPA), a post-hoc method that shifts Bayesian modeling from weights to activations. GAPA replaces standard nonlinearities with Gaussian-process activations whose posterior mean exactly matches the original activation, preserving the backbone's point predictions by construction while providing closed-form epistemic variances in activation space. To scale to modern architectures, we use a sparse variational inducing-point approximation over cached training activations, combined with local k-nearest-neighbor subset conditioning, enabling deterministic single-pass uncertainty propagation without sampling, backpropagation, or second-order information. Across regression, classification, image segmentation, and language modeling, GAPA matches or outperforms strong post-hoc baselines in calibration and out-of-distribution detection while remaining efficient at test time.
Authors: Boyu Li, Xingchun Zhu, Yonghui Wu
Abstract: Objective. Reliable, continuous neural sensing on wearable edge platforms is fundamental to long-term health monitoring; however, for electroencephalography (EEG)-based sleep monitoring, dense high-frequency processing is often computationally prohibitive under tight energy budgets. Approach. To address this bottleneck, this paper proposes NeuroSleep, an integrated event-driven sensing and inference system for energy-efficient sleep staging. NeuroSleep first converts raw EEG into complementary multi-scale bipolar event streams using Residual Adaptive Multi-Scale Delta Modulation (R-AMSDM), enabling an explicit fidelity-sparsity trade-off at the sensing front end. Furthermore, NeuroSleep adopts a hierarchical inference architecture that comprises an Event-based Adaptive Multi-scale Response (EAMR) module for local feature extraction, a Local Temporal-Attention Module (LTAM) for context aggregation, and an Epoch-Leaky Integrate-and-Fire (ELIF) module to capture long-term state persistence. Main results. Experimental results using subject-independent 5-fold cross-validation on the Sleep-EDF Expanded sleep-cassette (SC) subset with single-channel EEG demonstrate that NeuroSleep achieves a mean accuracy of 74.2% with only 0.932 M parameters while reducing sparsity-adjusted effective operations by approximately 53.6% relative to dense processing. Compared to the representative dense Transformer baseline, NeuroSleep improves accuracy by 7.5% with a 45.8% reduction in computational load. Significance. By coupling neuromorphic event encoding with state-aware context modeling, NeuroSleep offers a deployment-oriented framework for single-channel sleep staging that reduces redundant high-rate processing and improves energy scalability for wearable and edge platforms.
Authors: Yuval Levental
Abstract: We present a simple experiment that exposes a fundamental limitation in vision-language models (VLMs): the inability to accurately localize filled cells in binary grids when those cells lack textual identity. We generate fifteen 15x15 grids with varying density (10.7%-41.8% filled cells) and render each as two image types -- text symbols (. and #) and filled squares without gridlines -- then ask three frontier VLMs (Claude Opus, ChatGPT 5.2, and Gemini 3 Thinking) to transcribe them. In the text-symbol condition, Claude and ChatGPT achieve approximately 91% cell accuracy and 84% F1, while Gemini achieves 84% accuracy and 63% F1. In the filled-squares condition, all three models collapse to 60-73% accuracy and 29-39% F1. Critically, all conditions pass through the same visual encoder -- the text symbols are images, not tokenized text. The text-vs-squares F1 gap ranges from 34 to 54 points across models, demonstrating that VLMs behave as if they possess a high-fidelity text-recognition pathway for spatial reasoning that dramatically outperforms their native visual pathway. Each model exhibits a distinct failure mode in the squares condition -- systematic under-counting (Claude), massive over-counting (ChatGPT), and template hallucination (Gemini) -- but all share the same underlying deficit: severely degraded spatial localization for non-textual visual elements.
Authors: Sushant Mehta, Logan Ritchie, Suhaas Garre, Ian Niebres, Nick Heiner, Edwin Chen
Abstract: We show that training AI agents on high-fidelity reinforcement learning environments produces capabilities that generalize beyond the training distribution. We introduce CoreCraft, the first environment in EnterpriseBench, Surge AI's suite of agentic RL environments. CoreCraft is a fully operational enterprise simulation of a customer support organization, comprising over 2,500 entities across 14 entity types with 23 unique tools, designed to measure whether AI agents can perform the multi-step, domain-specific work that real jobs demand. Frontier models such as GPT-5.2 and Claude Opus 4.6 solve fewer than 30% of tasks when all expert-authored rubric criteria must be satisfied. Using this environment, we train GLM 4.6 with Group Relative Policy Optimization (GRPO) and adaptive clipping. After a single epoch of training, the model improves from 25.37% to 36.76% task pass rate on held-out evaluation tasks. More importantly, these gains transfer to out-of-distribution benchmarks: +4.5% on BFCL Parallel, +7.4% on Tau2-Bench Retail, and +6.8% on Tool Decathlon (Pass@1). We believe three environment properties are consistent with the observed transfer: task-centric world building that optimizes for diverse, challenging tasks; expert-authored rubrics enabling reliable reward computation; and enterprise workflows that reflect realistic professional patterns. Our results suggest that environment quality, diversity, and realism are key factors enabling generalizable agent capabilities.
Authors: Jithu J. Athalathil, Mohammed H. Talafha, Bhargav Vaidya
Abstract: The solar dynamo relies on the regeneration of the poloidal magnetic field through processes strongly modulated by nonlinear feedbacks such as tilt quenching (TQ) and latitude quenching (LQ). These mechanisms play a decisive role in regulating the buildup of the Sun's polar field and, in turn, the amplitude of future solar cycles. In this work, we employ Physics-Informed Neural Networks (PINN) to solve the surface flux transport (SFT) equation, embedding physical constraints directly into the neural network framework. By systematically varying transport parameters, we isolate the relative contributions of TQ and LQ to polar dipole buildup. We use the residual dipole moment as a diagnostic for cycle-to-cycle amplification and show that TQ suppression strengthens with increasing diffusivity, while LQ dominates in advection-dominated regimes. The ratio $\Delta D_{\mathrm{LQ}}/\Delta D_{\mathrm{TQ}}$ exhibits a smooth inverse-square dependence on the dynamo effectivity range, refining previous empirical fits with improved accuracy and reduced scatter. The results further reveal that the need for a decay term is not essential for PINN set-up due to the training process. Compared with the traditional 1D SFT model, the PINN framework achieves significantly lower error metrics and more robust recovery of nonlinear trends. Our results suggest that the nonlinear interplay between LQ and TQ can naturally produce alternations between weak and strong cycles, providing a physical explanation for the observed even-odd cycle modulation. These findings demonstrate the potential of PINN as an accurate, efficient, and physically consistent tool for solar cycle prediction.
Authors: Stephan Rabanser, Sayash Kapoor, Peter Kirgis, Kangheng Liu, Saiteja Utpala, Arvind Narayanan
Abstract: AI agents are increasingly deployed to execute important tasks. While rising accuracy scores on standard benchmarks suggest rapid progress, many agents still continue to fail in practice. This discrepancy highlights a fundamental limitation of current evaluations: compressing agent behavior into a single success metric obscures critical operational flaws. Notably, it ignores whether agents behave consistently across runs, withstand perturbations, fail predictably, or have bounded error severity. Grounded in safety-critical engineering, we provide a holistic performance profile by proposing twelve concrete metrics that decompose agent reliability along four key dimensions: consistency, robustness, predictability, and safety. Evaluating 14 models across two complementary benchmarks, we find that recent capability gains have only yielded small improvements in reliability. By exposing these persistent limitations, our metrics complement traditional evaluations while offering tools for reasoning about how agents perform, degrade, and fail.
Authors: Suhas Thejaswi
Abstract: In this work, we study the hardness of approximation of the fair $k$-center problem. In this problem, we are given a set of data points in a metric space that is partitioned into groups and the task is to choose a subset of $k$-data points, called centers, such that a prescribed number of data points from each group are chosen while minimizing the maximum distance from any point to its closest center. Although a polynomial-time $3$-approximation is known for fair $k$-center in general metrics, it has remained open whether this approximation guarantee is tight or could be further improved, especially since the classical unconstrained $k$-center problem admits a polynomial-time factor-$2$ approximation. We resolve this open question by proving that, assuming $\mathsf{P} \neq \mathsf{NP}$, for any $\epsilon>0$, no polynomial-time algorithm can approximate fair $k$-center to $(3-\epsilon)$-factor. Our inapproximability results hold even when only two disjoint groups are present and at least one center must be chosen from each group. Further, it extends to the canonical one-per-group setting with $k$-groups (for arbitrary $k$), where exactly one center must be selected from each group. Consequently, the factor-$3$ barrier for fair $k$-center in general metric spaces is inherent, and existing $3$-approximation algorithms are optimal up to lower-order terms even in these restricted regimes. This result stands in sharp contrast to the $k$-supplier formulation, where both the unconstrained and fair variants admit factor-$3$ approximation in polynomial time.
Authors: Juliusz Ziomek, William Bankes, Lorenz Wolf, Shyam Sundhar Ramesh, Xiaohang Tang, Ilija Bogunovic
Abstract: We introduce LLM-Wikirace, a benchmark for evaluating planning, reasoning, and world knowledge in large language models (LLMs). In LLM-Wikirace, models must efficiently navigate Wikipedia hyperlinks step by step to reach a target page from a given source, requiring look-ahead planning and the ability to reason about how concepts are connected in the real world. We evaluate a broad set of open- and closed-source models, including Gemini-3, GPT-5, and Claude Opus 4.5, which achieve the strongest results on the easy level of the task and demonstrate superhuman performance. Despite this, performance drops sharply on hard difficulty: the best-performing model, Gemini-3, succeeds in only 23\% of hard games, highlighting substantial remaining challenges for frontier models. Our analysis shows that world knowledge is a necessary ingredient for success, but only up to a point, beyond this threshold, planning and long-horizon reasoning capabilities become the dominant factors. Trajectory-level analysis further reveals that even the strongest models struggle to replan after failure, frequently entering loops rather than recovering. LLM-Wikirace is a simple benchmark that reveals clear limitations in current reasoning systems, offering an open arena where planning-capable LLMs still have much to prove. Our code and leaderboard available at https:/llmwikirace.github.io.
Authors: Ziyuan Liu, Shizhao Sun, Danqing Huang, Yingdong Shi, Meisheng Zhang, Ji Li, Jingsong Yu, Jiang Bian
Abstract: Graphic design generation demands a delicate balance between high visual fidelity and fine-grained structural editability. However, existing approaches typically bifurcate into either non-editable raster image synthesis or abstract layout generation devoid of visual content. Recent combinations of these two approaches attempt to bridge this gap but often suffer from rigid composition schemas and unresolvable visual dissonances (e.g., text-background conflicts) due to their inexpressive representation and open-loop nature. To address these challenges, we propose DesignAsCode, a novel framework that reimagines graphic design as a programmatic synthesis task using HTML/CSS. Specifically, we introduce a Plan-Implement-Reflect pipeline, incorporating a Semantic Planner to construct dynamic, variable-depth element hierarchies and a Visual-Aware Reflection mechanism that iteratively optimizes the code to rectify rendering artifacts. Extensive experiments demonstrate that DesignAsCode significantly outperforms state-of-the-art baselines in both structural validity and aesthetic quality. Furthermore, our code-native representation unlocks advanced capabilities, including automatic layout retargeting, complex document generation (e.g., resumes), and CSS-based animation. Our project page is available at https://liuziyuan1109.github.io/design-as-code/.
Authors: Minh Dinh, St\'ephane Deny
Abstract: Despite the successes of deep learning in computer vision, difficulties persist in recognizing objects that have undergone group-symmetric transformations rarely seen during training$\unicode{x2013}$for example objects seen in unusual poses, scales, positions, or combinations thereof. Equivariant neural networks are a solution to the problem of generalizing across symmetric transformations, but require knowledge of transformations a priori. An alternative family of architectures proposes to learn equivariant operators in a latent space, from examples of symmetric transformations. Here, using simple datasets of rotated and translated noisy MNIST, we illustrate how such architectures can successfully be harnessed for out-of-distribution classification, thus overcoming the limitations of both traditional and equivariant networks. While conceptually enticing, we discuss challenges ahead on the path of scaling these architectures to more complex datasets.