Authors: Yoontae Hwang, Dongwoo Lee, Minseok Choi, Yong Sup Ihn, Daham Kim, Deok-Young Lee
Abstract: Triad magnetometer components change with sensor attitude even when the IGRF total intensity target stays invariant. NavFormer forecasts this invariant target with rotation invariant scalar features and a Canonical SPD module that stabilizes the spectrum of window level second moments of the triads without sign discontinuities. The module builds a canonical frame from a Gram matrix per window and applies state dependent spectral scaling in the original coordinates. Experiments across five flights show lower error than strong baselines in standard training, few shot training, and zero shot transfer. The code is available at: https://anonymous.4open.science/r/NavFormer-Robust-IGRF-Forecasting-for-Autonomous-Navigators-0765
URLs: https://anonymous.4open.science/r/NavFormer-Robust-IGRF-Forecasting-for-Autonomous-Navigators-0765
Authors: Olusegun Owoeye
Abstract: This paper proposes a task-agnostic discovery layer for multivariate time series that constructs a relational hypothesis graph over entities without assuming linearity, stationarity, or a downstream objective. The method learns window-level sequence representations using an unsupervised sequence-to-sequence autoencoder, aggregates these representations into entity-level embeddings, and induces a sparse similarity network by thresholding a latent-space similarity measure. This network is intended as an analyzable abstraction that compresses the pairwise search space and exposes candidate relationships for further investigation, rather than as a model optimized for prediction, trading, or any decision rule. The framework is demonstrated on a challenging real-world dataset of hourly cryptocurrency returns, illustrating how latent similarity induces coherent network structure; a classical econometric relation is also reported as an external diagnostic lens to contextualize discovered edges.
Authors: Vincent Gurgul, Ying Chen, Stefan Lessmann
Abstract: This paper presents a Quantum Reinforcement Learning (QRL) solution to the dynamic portfolio optimization problem based on Variational Quantum Circuits. The implemented QRL approaches are quantum analogues of the classical neural-network-based Deep Deterministic Policy Gradient and Deep Q-Network algorithms. Through an empirical evaluation on real-world financial data, we show that our quantum agents achieve risk-adjusted performance comparable to, and in some cases exceeding, that of classical Deep RL models with several orders of magnitude more parameters. In addition to improved parameter efficiency, quantum agents exhibit reduced variability across market regimes, indicating robust behaviour under changing conditions. However, while quantum circuit execution is inherently fast at the hardware level, practical deployment on cloud-based quantum systems introduces substantial latency, making end-to-end runtime currently dominated by infrastructural overhead and limiting practical applicability. Taken together, our results suggest that QRL is theoretically competitive with state-of-the-art classical reinforcement learning and may become practically advantageous as deployment overheads diminish. This positions QRL as a promising paradigm for dynamic decision-making in complex, high-dimensional, and non-stationary environments such as financial markets. The complete codebase is released as open source at: https://github.com/VincentGurgul/qrl-dpo-public
Authors: Alejandro Ascarate, Leo Lebrat, Rodrigo Santa Cruz, Clinton Fookes, Olivier Salvado
Abstract: Variational autoencoders (VAE) encode data into lower-dimensional latent vectors before decoding those vectors back to data. Once trained, one can hope to detect out-of-distribution (abnormal) latent vectors, but several issues arise when the latent space is high dimensional. This includes an exponential growth of the hypervolume with the dimension, which severely affects the generative capacity of the VAE. In this paper, we draw insights from high dimensional statistics: in these regimes, the latent vectors of a standard VAE are distributed on the `equators' of a hypersphere, challenging the detection of anomalies. We propose to formulate the latent variables of a VAE using hyperspherical coordinates, which allows compressing the latent vectors towards a given direction on the hypersphere, thereby allowing for a more expressive approximate posterior. We show that this improves both the fully unsupervised and OOD anomaly detection ability of the VAE, achieving the best performance on the datasets we considered, outperforming existing methods. For the unsupervised and OOD modalities, respectively, these are: i) detecting unusual landscape from the Mars Rover camera and unusual Galaxies from ground based imagery (complex, real world datasets); ii) standard benchmarks like Cifar10 and subsets of ImageNet as the in-distribution (ID) class.
Authors: Mohammad Zare
Abstract: High-dimensional datasets are increasingly common across scientific and industrial domains, yet they remain difficult to cluster effectively due to the diminishing usefulness of distance metrics and the tendency of clusters to collapse or overlap when projected into lower dimensions. Traditional dimensionality reduction techniques generate static 2D or 3D embeddings that provide limited interpretability and do not offer a mechanism to leverage the analyst's intuition during exploration. To address this gap, we propose Interactive Project-Based Clustering (IPBC), a framework that reframes clustering as an iterative human-guided visual analysis process. IPBC integrates a nonlinear projection module with a feedback loop that allows users to modify the embedding by adjusting viewing angles and supplying simple constraints such as must-link or cannot-link relationships. These constraints reshape the objective of the projection model, gradually pulling semantically related points closer together and pushing unrelated points further apart. As the projection becomes more structured and expressive through user interaction, a conventional clustering algorithm operating on the optimized 2D layout can more reliably identify distinct groups. An additional explainability component then maps each discovered cluster back to the original feature space, producing interpretable rules or feature rankings that highlight what distinguishes each cluster. Experiments on various benchmark datasets show that only a small number of interactive refinement steps can substantially improve cluster quality. Overall, IPBC turns clustering into a collaborative discovery process in which machine representation and human insight reinforce one another.
Authors: Yaohua Zha, Chunlin Fan, Peiyuan Liu, Yong Jiang, Tao Dai, Hai Wu, Shu-Tao Xia
Abstract: Multi-channel time-series data, prevalent across diverse applications, is characterized by significant heterogeneity in its different channels. However, existing forecasting models are typically guided by channel-agnostic loss functions like MSE, which apply a uniform metric across all channels. This often leads to fail to capture channel-specific dynamics such as sharp fluctuations or trend shifts. To address this, we propose a Channel-wise Perceptual Loss (CP Loss). Its core idea is to learn a unique perceptual space for each channel that is adapted to its characteristics, and to compute the loss within this space. Specifically, we first design a learnable channel-wise filter that decomposes the raw signal into disentangled multi-scale representations, which form the basis of our perceptual space. Crucially, the filter is optimized jointly with the main forecasting model, ensuring that the learned perceptual space is explicitly oriented towards the prediction task. Finally, losses are calculated within these perception spaces to optimize the model. Code is available at https://github.com/zyh16143998882/CP_Loss.
Authors: Alireza Jafari, Fatemeh Jafari
Abstract: Accurate multi-label classification of electrocardiogram (ECG) signals remains challenging due to the coexistence of multiple cardiac conditions, pronounced class imbalance, and long-range temporal dependencies in multi-lead recordings. Although recent studies increasingly rely on deep and stacked recurrent architectures, the necessity and clinical justification of such architectural complexity have not been rigorously examined. In this work, we perform a systematic comparative evaluation of convolutional neural networks (CNNs) combined with multiple recurrent configurations, including LSTM, GRU, Bidirectional LSTM (BiLSTM), and their stacked variants, for multi-label ECG classification on the PTB-XL dataset comprising 23 diagnostic categories. The CNN component serves as a morphology-driven baseline, while recurrent layers are progressively integrated to assess their contribution to temporal modeling and generalization performance. Experimental results indicate that a CNN integrated with a single BiLSTM layer achieves the most favorable trade-off between predictive performance and model complexity. This configuration attains superior Hamming loss (0.0338), macro-AUPRC (0.4715), micro-F1 score (0.6979), and subset accuracy (0.5723) compared with deeper recurrent combinations. Although stacked recurrent models occasionally improve recall for specific rare classes, our results provide empirical evidence that increasing recurrent depth yields diminishing returns and may degrade generalization due to reduced precision and overfitting. These findings suggest that architectural alignment with the intrinsic temporal structure of ECG signals, rather than increased recurrent depth, is a key determinant of robust performance and clinically relevant deployment.
Authors: Ren Zhuang, Ben Wang, Shuifa Sun
Abstract: Scaling test-time compute enhances long chain-of-thought (CoT) reasoning, yet existing approaches face a fundamental trade-off between computational cost and coverage quality: either incurring high training expense or yielding redundant trajectories. We introduce The Geometric Reasoner (TGR), a training-free framework that performs manifold-informed latent foresight search under strict memory bounds. At each chunk boundary, TGR scores candidate latent anchors via a lightweight look-ahead estimate combined with soft geometric regularizers that encourage smooth trajectories and diverse exploration. Chunk-wise KV cache resets keep memory linear in chunk length. On challenging math and code benchmarks, TGR improves robust trajectory coverage, measured by the area under the Pass@$k$ curve (AUC), by up to 13 points on Qwen3-8B, with negligible overhead of about 1.1--1.3 times.
Authors: Md Zahidul Hasan, A. Ben Hamza, Nizar Bouguila
Abstract: Recent Transformer- and MLP-based models have demonstrated strong performance in long-term time series forecasting, yet Transformers remain limited by their quadratic complexity and permutation-equivariant attention, while MLPs exhibit spectral bias. We propose HaKAN, a versatile model based on Kolmogorov-Arnold Networks (KANs), leveraging Hahn polynomial-based learnable activation functions and providing a lightweight and interpretable alternative for multivariate time series forecasting. Our model integrates channel independence, patching, a stack of Hahn-KAN blocks with residual connections, and a bottleneck structure comprised of two fully connected layers. The Hahn-KAN block consists of inter- and intra-patch KAN layers to effectively capture both global and local temporal patterns. Extensive experiments on various forecasting benchmarks demonstrate that our model consistently outperforms recent state-of-the-art methods, with ablation studies validating the effectiveness of its core components.
Authors: Donghwan Lee, Hyukjun Yang
Abstract: Markov decision problems are most commonly solved via dynamic programming. Another approach is Bellman residual minimization, which directly minimizes the squared Bellman residual objective function. However, compared to dynamic programming, this approach has received relatively less attention, mainly because it is often less efficient in practice and can be more difficult to extend to model-free settings such as reinforcement learning. Nonetheless, Bellman residual minimization has several advantages that make it worth investigating, such as more stable convergence with function approximation for value functions. While Bellman residual methods for policy evaluation have been widely studied, methods for policy optimization (control tasks) have been scarcely explored. In this paper, we establish foundational results for the control Bellman residual minimization for policy optimization.
Authors: Zhiyu An, Wan Du
Abstract: Compositional generalization-the ability to interpret novel combinations of familiar components-remains a persistent challenge for neural networks. Behavioral evaluations reveal when models fail but offer limited insight into why failures arise at the representational level. We introduce Homomorphism Error (HE), a structural metric that quantifies deviations from approximate homomorphisms between the expression algebra and a model's hidden-state space. We instantiate HE for two compositional operators in SCAN-style tasks: modifier HE for unary composition and sequence HE for binary composition, measured by learning representation-level operators that predict composed representations from their parts. Across controlled experiments with small decoder-only Transformers, HE predicts out-of-distribution (OOD) compositional generalization under noise injection, achieving R^2 = 0.73 correlation between modifier HE and OOD accuracy. Ablations show that model depth has minimal effect on either HE or OOD accuracy, training data coverage exhibits threshold effects (insufficient coverage sharply increases HE and degrades OOD performance), and randomly inserted noise tokens systematically increase HE. Finally, we test if HE-regularized training improves OOD accuracy. Experiment shows that explicitly enforcing low modifier HE during training significantly reduces modifier HE (p = 1.1x10-4) and sequence HE (p = 0.001) and yields a statistically significant improvement in OOD accuracy (p = 0.023). Together, these results indicate the potential of HE to be both a diagnostic and an actionable training signal for improving compositional generalization. Code to reproduce our experiments is open-sourced.
Authors: Ziyao Cui, Jian Pei
Abstract: Knowledge distillation transfers behavior from a teacher to a student model, but the process is inherently stochastic: teacher outputs, student training, and student inference can all be random. Collapsing these uncertainties to a single point estimate can distort what is learned. We systematically study how uncertainty propagates through knowledge distillation across three representative model classes--linear regression, feed-forward neural networks, and large language models (LLMs)--and propose simple corrections. We distinguish inter-student uncertainty (variance across independently distilled students) from intra-student uncertainty (variance of a single student's predictive distribution), showing that standard single-response knowledge distillation suppresses intra-student variance while leaving substantial inter-student variability. To address these mismatches, we introduce two variance-aware strategies: averaging multiple teacher responses, which reduces noise at rate $O(1/k)$, and variance-weighting, which combines teacher and student estimates via inverse-variance weighting to yield a minimum-variance estimator. We provide formal guarantees in linear regression, validate the methods in neural networks, and demonstrate empirical gains in LLM distillation, including reduced systematic noise and hallucination. These results reframe knowledge distillation as an uncertainty transformation and show that variance-aware distillation produces more stable students that better reflect teacher uncertainty.
Authors: Shalima Binta Manir, Tim Oates
Abstract: Standard message-passing graph neural networks (GNNs) often struggle on graphs with low homophily, yet homophily alone does not explain this behavior, as graphs with similar homophily levels can exhibit markedly different performance and some heterophilous graphs remain easy for vanilla GCNs. Recent work suggests that label informativeness (LI), the mutual information between labels of adjacent nodes, provides a more faithful characterization of when graph structure is useful. In this work, we develop a unified theoretical framework that connects curvature-guided rewiring and positional geometry through the lens of label informativeness, and instantiate it in a practical geometry-aware architecture, ASEHybrid. Our analysis provides a necessary-and-sufficient characterization of when geometry-aware GNNs can improve over feature-only baselines: such gains are possible if and only if graph structure carries label-relevant information beyond node features. Theoretically, we relate adjusted homophily and label informativeness to the spectral behavior of label signals under Laplacian smoothing, show that degree-based Forman curvature does not increase expressivity beyond the one-dimensional Weisfeiler--Lehman test but instead reshapes information flow, and establish convergence and Lipschitz stability guarantees for a curvature-guided rewiring process. Empirically, we instantiate ASEHybrid using Forman curvature and Laplacian positional encodings and conduct controlled ablations on Chameleon, Squirrel, Texas, Tolokers, and Minesweeper, observing gains precisely on label-informative heterophilous benchmarks where graph structure provides label-relevant information beyond node features, and no meaningful improvement in high-baseline regimes.
Authors: Semih Cant\"urk, Andrei Manolache, Arman Mielke, Chendi Qian, Antoine Siraudin, Christopher Morris, Mathias Niepert, Guy Wolf
Abstract: A wide range of graph learning tasks, such as structure discovery, temporal graph analysis, and combinatorial optimization, focus on inferring graph structures from data, rather than making predictions on given graphs. However, the respective methods to solve such problems are often developed in an isolated, task-specific manner and thus lack a unifying theoretical foundation. Here, we provide a stepping stone towards the formation of such a foundation and further development by introducing the Neural Graph Inverse Problem (GraIP) conceptual framework, which formalizes and reframes a broad class of graph learning tasks as inverse problems. Unlike discriminative approaches that directly predict target variables from given graph inputs, the GraIP paradigm addresses inverse problems, i.e., it relies on observational data and aims to recover the underlying graph structure by reversing the forward process, such as message passing or network dynamics, that produced the observed outputs. We demonstrate the versatility of GraIP across various graph learning tasks, including rewiring, causal discovery, and neural relational inference. We also propose benchmark datasets and metrics for each GraIP domain considered, and characterize and empirically evaluate existing baseline methods used to solve them. Overall, our unifying perspective bridges seemingly disparate applications and provides a principled approach to structural learning in constrained and combinatorial settings while encouraging cross-pollination of existing methods across graph inverse problems.
Authors: Bartosz Szab{\l}owski
Abstract: Inventory planning for retail chains requires translating demand forecasts into ordering decisions, including asymmetric shortages and holding costs. The VN2 Inventory Planning Challenge formalizes this setting as a weekly decision-making cycle with a two-week product delivery lead time, where the total cost is defined as the shortage cost plus the holding cost. This report presents the winning VN2 solution: a two-stage predict-then-optimize pipeline that combines a single global multi-horizon forecasting model with a cost-aware ordering policy. The forecasting model is trained in a global paradigm, jointly using all available time series. A gradient-boosted decision tree (GBDT) model implemented in CatBoost is used as the base learner. The model incorporates stockout-aware feature engineering to address censored demand during out-of-stock periods, per-series scaling to focus learning on time-series patterns rather than absolute levels, and time-based observation weights to reflect shifts in demand patterns. In the decision stage, inventory is projected to the start of the delivery week, and a target stock level is calculated that explicitly trades off shortage and holding costs. Evaluated by the official competition simulation in six rounds, the solution achieved first place by combining a strong global forecasting model with a lightweight cost-aware policy. Although developed for the VN2 setting, the proposed approach can be extended to real-world applications and additional operational constraints.
Authors: Seiji Shaw, Travis Manderson, Chad Kessens, Nicholas Roy
Abstract: We are interested in enabling autonomous agents to learn and reason about systems with hidden states, such as furniture with hidden locking mechanisms. We cast this problem as learning the parameters of a discrete Partially Observable Markov Decision Process (POMDP). The agent begins with knowledge of the POMDP's actions and observation spaces, but not its state space, transitions, or observation models. These properties must be constructed from action-observation sequences. Spectral approaches to learning models of partially observable domains, such as learning Predictive State Representations (PSRs), are known to directly estimate the number of hidden states. These methods cannot, however, yield direct estimates of transition and observation likelihoods, which are important for many downstream reasoning tasks. Other approaches leverage tensor decompositions to estimate transition and observation likelihoods but often assume full state observability and full-rank transition matrices for all actions. To relax these assumptions, we study how PSRs learn transition and observation matrices up to a similarity transform, which may be estimated via tensor methods. Our method learns observation matrices and transition matrices up to a partition of states, where the states in a single partition have the same observation distributions corresponding to actions whose transition matrices are full-rank. Our experiments suggest that these partition-level transition models learned by our method, with a sufficient amount of data, meets the performance of PSRs as models to be used by standard sampling-based POMDP solvers. Furthermore, the explicit observation and transition likelihoods can be leveraged to specify planner behavior after the model has been learned.
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: Xin Qiao, Shijie Sun, Anqi Dong, Cong Hua, Xia Zhao, Longfei Zhang, Guangming Zhu, Liang Zhang
Abstract: Imputing missing node features in graphs is challenging, particularly under high missing rates. Existing methods based on latent representations or global diffusion often fail to produce reliable estimates, and may propagate errors across the graph. We propose FSD-CAP, a two-stage framework designed to improve imputation quality under extreme sparsity. In the first stage, a graph-distance-guided subgraph expansion localizes the diffusion process. A fractional diffusion operator adjusts propagation sharpness based on local structure. In the second stage, imputed features are refined using class-aware propagation, which incorporates pseudo-labels and neighborhood entropy to promote consistency. We evaluated FSD-CAP on multiple datasets. With $99.5\%$ of features missing across five benchmark datasets, FSD-CAP achieves average accuracies of $80.06\%$ (structural) and $81.01\%$ (uniform) in node classification, close to the $81.31\%$ achieved by a standard GCN with full features. For link prediction under the same setting, it reaches AUC scores of $91.65\%$ (structural) and $92.41\%$ (uniform), compared to $95.06\%$ for the fully observed case. Furthermore, FSD-CAP demonstrates superior performance on both large-scale and heterophily datasets when compared to other models.
Authors: Claire O'Brien, Jessica Seto, Dristi Roy, Aditya Dwivedi, Sunishchal Dev, Kevin Zhu, Sean O'Brien, Ashwinee Panda, Ryan Lagasse
Abstract: Behavioral alignment in large language models (LLMs) is often achieved through broad fine-tuning, which can result in undesired side effects like distributional shift and low interpretability. We propose a method for alignment that identifies and updates only the neurons most responsible for a given behavior, a targeted approach that allows for fine-tuning with significantly less data. Using sparse autoencoders (SAEs) and linear probes, we isolate the 3% of MLP neurons most predictive of a target behavior, decode them into residual space, and fine-tune only those neurons using gradient masking. We demonstrate this approach on the task of reducing sycophantic behavior, where our method matches or exceeds state-of-the-art performance on four benchmarks (Syco-Bench, NLP, POLI, PHIL) using Gemma-2-2B and 9B models. Our results show that sparse, neuron-level updates offer a scalable and precise alternative to full-model fine-tuning, remaining effective even in situations when little data is available
Authors: Mehrdad Mohammadi, Qi Zheng, Ruoqing Zhu
Abstract: We propose an (offline) multi-dimensional distributional reinforcement learning framework (KE-DRL) that leverages Hilbert space mappings to estimate the kernel mean embedding of the multi-dimensional value distribution under a proposed target policy. In our setting, the state-action variables are multi-dimensional and continuous. By mapping probability measures into a reproducing kernel Hilbert space via kernel mean embeddings, our method replaces Wasserstein metrics with an integral probability metric. This enables efficient estimation in multi-dimensional state-action spaces and reward settings, where direct computation of Wasserstein distances is computationally challenging. Theoretically, we establish contraction properties of the distributional Bellman operator under our proposed metric involving the Matern family of kernels and provide uniform convergence guarantees. Simulations and empirical results demonstrate robust off-policy evaluation and recovery of the kernel mean embedding under mild assumptions, namely, Lipschitz continuity and boundedness of the kernels, highlighting the potential of embedding-based approaches in complex real-world decision-making scenarios and risk evaluation.
Authors: Utkarsh Pratiush, Austin Houston, Richard Liu, Gerd Duscher, Sergei Kalinin
Abstract: Realizing high-throughput aberration-corrected Scanning Transmission Electron Microscopy (STEM) exploration of atomic structures requires rapid tuning of multipole probe correctors while compensating for the inevitable drift of the optical column. While automated alignment routines exist, conventional approaches rely on serial, gradient-free searches (e.g., Nelder-Mead) that are sample-inefficient and struggle to correct multiple interacting parameters simultaneously. Conversely, emerging deep learning methods offer speed but often lack the flexibility to adapt to varying sample conditions without extensive retraining. Here, we introduce a Multi-Objective Bayesian Optimization (MOBO) framework for rapid, data-efficient aberration correction. Importantly, this framework does not prescribe a single notion of image quality; instead, it enables user-defined, physically motivated reward formulations (e.g., symmetry-induced objectives) and uses Pareto fronts to expose the resulting trade-offs between competing experimental priorities. By using Gaussian Process regression to model the aberration landscape probabilistically, our workflow actively selects the most informative lens settings to evaluate next, rather than performing an exhaustive blind search. We demonstrate that this active learning loop is more robust than traditional optimization algorithms and effectively tunes focus, astigmatism, and higher-order aberrations. By balancing competing objectives, this approach enables "self-optimizing" microscopy by dynamically sustaining optimal performance during experiments.
Authors: Nima Leclerc, Chris Miller, Nicholas Brawand
Abstract: Quantum hardware suffers from intrinsic device heterogeneity and environmental drift, forcing practitioners to choose between suboptimal non-adaptive controllers or costly per-device recalibration. We derive a scaling law lower bound for meta-learning showing that the adaptation gain (expected fidelity improvement from task-specific gradient steps) saturates exponentially with gradient steps and scales linearly with task variance, providing a quantitative criterion for when adaptation justifies its overhead. Validation on quantum gate calibration shows negligible benefits for low-variance tasks but $>40\%$ fidelity gains on two-qubit gates under extreme out-of-distribution conditions (10$\times$ the training noise), with implications for reducing per-device calibration time on cloud quantum processors. Further validation on classical linear-quadratic control confirms these laws emerge from general optimization geometry rather than quantum-specific physics. Together, these results offer a transferable framework for decision-making in adaptive control.
Authors: Ruslan Abdulin, Mohammad Rasoul Narimani
Abstract: The increasing deployment of Internet-of-Things (IoT)-enabled measurement devices in modern power systems has expanded the cyberattack surface of the grid. As a result, this critical infrastructure is increasingly exposed to cyberattacks, including false data injection attacks (FDIAs) that compromise measurement integrity and threaten reliable system operation. Existing FDIA detection methods primarily exploit spatial correlations and network topology using graph-based learning; however, these approaches often rely on high-dimensional representations and shallow classifiers, limiting their ability to capture local structural dependencies and global contextual relationships. Moreover, naively incorporating Transformer architectures can result in overly deep models that struggle to model localized grid dynamics. This paper proposes a joint FDIA detection and localization framework that integrates auto-regressive moving average (ARMA) graph convolutional filters with an Encoder-Only Transformer architecture. The ARMA-based graph filters provide robust, topology-aware feature extraction and adaptability to abrupt spectral changes, while the Transformer encoder leverages self-attention to capture long-range dependencies among grid elements without sacrificing essential local context. The proposed method is evaluated using real-world load data from the New York Independent System Operator (NYISO) applied to the IEEE 14- and 300-bus systems. Numerical results demonstrate that the proposed model effectively exploits both the state and topology of the power grid, achieving high accuracy in detecting FDIA events and localizing compromised nodes.
Authors: Haolin Liu, Dian Yu, Sidi Lu, Yujun Zhou, Rui Liu, Zhenwen Liang, Haitao Mi, Chen-Yu Wei, Dong Yu
Abstract: Reinforcement learning (RL) has emerged as a powerful framework for improving the reasoning capabilities of large language models (LLMs). However, most existing RL approaches rely on sparse outcome rewards, which fail to credit correct intermediate steps in partially successful solutions. Process reward models (PRMs) offer fine-grained step-level supervision, but their scores are often noisy and difficult to evaluate. As a result, recent PRM benchmarks focus on a more objective capability: detecting the first incorrect step in a reasoning path. However, this evaluation target is misaligned with how PRMs are typically used in RL, where their step-wise scores are treated as raw rewards to maximize. To bridge this gap, we propose Verifiable Prefix Policy Optimization (VPPO), which uses PRMs only to localize the first error during RL. Given an incorrect rollout, VPPO partitions the trajectory into a verified correct prefix and an erroneous suffix based on the first error, rewarding the former while applying targeted penalties only after the detected mistake. This design yields stable, interpretable learning signals and improves credit assignment. Across multiple reasoning benchmarks, VPPO consistently outperforms sparse-reward RL and prior PRM-guided baselines on both Pass@1 and Pass@K.
Authors: Fangzhou Wu (Richard), Sandeep Silwal (Richard), Qiuyi (Richard), Zhang
Abstract: KV caching is a fundamental technique for accelerating Large Language Model (LLM) inference by reusing key-value (KV) pairs from previous queries, but its effectiveness under limited memory is highly sensitive to the eviction policy. The default Least Recently Used (LRU) eviction algorithm struggles with dynamic online query arrivals, especially in multi-LLM serving scenarios, where balancing query load across workers and maximizing cache hit rate of each worker are inherently conflicting objectives. We give the first unified mathematical model that captures the core trade-offs between KV cache eviction and query routing. Our analysis reveals the theoretical limitations of existing methods and leads to principled algorithms that integrate provably competitive randomized KV cache eviction with learning-based methods to adaptively route queries with evolving patterns, thus balancing query load and cache hit rate. Our theoretical results are validated by extensive experiments across 4 benchmarks and 3 prefix-sharing settings, demonstrating improvements of up to 6.92$\times$ in cache hit rate, 11.96$\times$ reduction in latency, 14.06$\times$ reduction in time-to-first-token (TTFT), and 77.4% increase in throughput over the state-of-the-art methods. Our code is available at https://github.com/fzwark/KVRouting.
Authors: Emily C. Ehrhardt, Felipe Tobar
Abstract: We propose a novel approach to computationally efficient GP training based on the observation that square-exponential (SE) covariance matrices contain several off-diagonal entries extremely close to zero. We construct a principled procedure to eliminate those entries to produce a \emph{banded}-matrix approximation to the original covariance, whose inverse and determinant can be computed at a reduced computational cost, thus contributing to an efficient approximation to the likelihood function. We provide a theoretical analysis of the proposed method to preserve the structure of the original covariance in the 1D setting with SE kernel, and validate its computational efficiency against the variational free energy approach to sparse GPs.
Authors: Antanas Zilinskas, Robert N. Shorten, Jakub Marecek
Abstract: Forecasting rare events in multivariate time-series data is challenging due to severe class imbalance, long-range dependencies, and distributional uncertainty. We introduce EVEREST, a transformer-based architecture for probabilistic rare-event forecasting that delivers calibrated predictions and tail-aware risk estimation, with auxiliary interpretability via attention-based signal attribution. EVEREST integrates four components: (i) a learnable attention bottleneck for soft aggregation of temporal dynamics; (ii) an evidential head for estimating aleatoric and epistemic uncertainty via a Normal--Inverse--Gamma distribution; (iii) an extreme-value head that models tail risk using a Generalized Pareto Distribution; and (iv) a lightweight precursor head for early-event detection. These modules are jointly optimized with a composite loss (focal loss, evidential NLL, and a tail-sensitive EVT penalty) and act only at training time; deployment uses a single classification head with no inference overhead (approximately 0.81M parameters). On a decade of space-weather data, EVEREST achieves state-of-the-art True Skill Statistic (TSS) of 0.973/0.970/0.966 at 24/48/72-hour horizons for C-class flares. The model is compact, efficient to train on commodity hardware, and applicable to high-stakes domains such as industrial monitoring, weather, and satellite diagnostics. Limitations include reliance on fixed-length inputs and exclusion of image-based modalities, motivating future extensions to streaming and multimodal forecasting.
Authors: Andrea Fasoli, Monodeep Kar, Chi-Chun Liu, Swagath Venkataramani, Viji Srinivasan, Leland Chang, Naigang Wang
Abstract: Microscaling data formats leverage per-block tensor quantization to enable aggressive model compression with limited loss in accuracy. Unlocking their potential for efficient training and inference necessitates hardware-friendly implementations that handle matrix multiplications in a native format and adopt efficient error-mitigation strategies. Herein, we report the emergence of a surprising behavior associated with microscaling quantization, whereas the output of a quantized model degrades as block size is decreased below a given threshold. This behavior clashes with the expectation that a smaller block size should allow for a better representation of the tensor elements. We investigate this phenomenon both experimentally and theoretically, decoupling the sources of quantization error behind it. Experimentally, we analyze the distributions of several Large Language Models and identify the conditions driving the anomalous behavior. Theoretically, we lay down a framework showing remarkable agreement with experimental data from pretrained model distributions and ideal ones. Overall, we show that the anomaly is driven by the interplay between narrow tensor distributions and the limited dynamic range of the quantized scales. Based on these insights, we propose the use of FP8 unsigned E5M3 (UE5M3) as a novel hardware-friendly format for the scales in FP4 microscaling data types. We demonstrate that UE5M3 achieves comparable performance to the conventional FP8 unsigned E4M3 scales while obviating the need of global scaling operations on weights and activations.
Authors: Philip Amortila, Audrey Huang, Akshay Krishnamurthy, Nan Jiang
Abstract: Off-policy evaluation (OPE) is a fundamental task in reinforcement learning (RL). In the classic setting of linear OPE, finite-sample guarantees often take the form $$ \textrm{Evaluation error} \le \textrm{poly}(C^\pi, d, 1/n,\log(1/\delta)), $$ where $d$ is the dimension of the features and $C^\pi$ is a coverage parameter that characterizes the degree to which the visited features lie in the span of the data distribution. While such guarantees are well-understood for several popular algorithms under stronger assumptions (e.g. Bellman completeness), the understanding is lacking and fragmented in the minimal setting where only the target value function is linearly realizable in the features. Despite recent interest in tight characterizations of the statistical rate in this setting, the right notion of coverage remains unclear, and candidate definitions from prior analyses have undesirable properties and are starkly disconnected from more standard definitions in the literature. We provide a novel finite-sample analysis of a canonical algorithm for this setting, LSTDQ. Inspired by an instrumental-variable view, we develop error bounds that depend on a novel coverage parameter, the feature-dynamics coverage, which can be interpreted as linear coverage in an induced dynamical system for feature evolution. With further assumptions -- such as Bellman-completeness -- our definition successfully recovers the coverage parameters specialized to those settings, finally yielding a unified understanding for coverage in linear OPE.
Authors: Mortaza S. Bargh, Sunil Choenni, Floris ter Braak
Abstract: A key challenge in employing data, algorithms and data-driven systems is to adhere to the principle of fairness and justice. Statistical fairness measures belong to an important category of technical/formal mechanisms for detecting fairness issues in data and algorithms. In this contribution we study the relations between two types of statistical fairness measures namely Statistical-Parity and Equalized-Odds. The Statistical-Parity measure does not rely on having ground truth, i.e., (objectively) labeled target attributes. This makes Statistical-Parity a suitable measure in practice for assessing fairness in data and data classification algorithms. Therefore, Statistical-Parity is adopted in many legal and professional frameworks for assessing algorithmic fairness. The Equalized-Odds measure, on the contrary, relies on having (reliable) ground-truth, which is not always feasible in practice. Nevertheless, there are several situations where the Equalized-Odds definition should be satisfied to enforce false prediction parity among sensitive social groups. We present a novel analyze of the relation between Statistical-Parity and Equalized-Odds, depending on the base-rates of sensitive groups. The analysis intuitively shows how and when base-rate imbalance causes incompatibility between Statistical-Parity and Equalized-Odds measures. As such, our approach provides insight in (how to make design) trade-offs between these measures in practice. Further, based on our results, we plea for examining base-rate (im)balance and investigating the possibility of such an incompatibility before enforcing or relying on the Statistical-Parity criterion. The insights provided, we foresee, may trigger initiatives to improve or adjust the current practice and/or the existing legal frameworks.
Authors: Anatol Ehrlich, Lorenz Kummer, Vojtech Voracek, Franka Bause, Nils M. Kriege
Abstract: Accurate molecular property prediction is central to drug discovery, yet graph neural networks often underperform in data-scarce regimes and fail to surpass traditional fingerprints. We introduce cross-graph inter-message passing (XIMP), which performs message passing both within and across multiple related graph representations. For small molecules, we combine the molecular graph with scaffold-aware junction trees and pharmacophore-encoding extended reduced graphs, integrating complementary abstractions. While prior work is either limited to a single abstraction or non-iterative communication across graphs, XIMP supports an arbitrary number of abstractions and both direct and indirect communication between them in each layer. Across ten diverse molecular property prediction tasks, XIMP outperforms state-of-the-art baselines in most cases, leveraging interpretable abstractions as an inductive bias that guides learning toward established chemical concepts, enhancing generalization in low-data settings.
Authors: Junwei Deng, Chang Xu, Jiaqi W. Ma, Ming Jin, Chenghao Liu, Jiang Bian
Abstract: Time Series Foundation Models (TSFMs) are a powerful paradigm for time series analysis and are often enhanced by synthetic data augmentation to improve the training data quality. Existing augmentation methods, however, typically rely on heuristics and static paradigms. Motivated by dynamic data optimization, which shows that the contribution of samples varies across training stages, we propose OATS (Online Data Augmentation for Time Series Foundation Models), a principled strategy that generates synthetic data tailored to different training steps. OATS leverages valuable training samples as principled guiding signals and dynamically generates high-quality synthetic data conditioned on them. We further design a diffusion-based framework to produce realistic time series and introduce an explore-exploit mechanism to balance efficiency and effectiveness. Experiments on TSFMs demonstrate that OATS consistently outperforms regular training and yields substantial performance gains over static data augmentation baselines across six validation datasets and two TSFM architectures. The code is available at the link https://github.com/microsoft/TimeCraft.
Authors: Dipendra Misra, Aldo Pacchiano, Ta-Chung Chi, Ge Gao
Abstract: We study how to fine-tune LLMs using user-edit deployment data consisting of a set of context, an agent's response, and user edits. This deployment data is naturally generated by users in applications such as LLMs-based writing assistants and coding agents. The _natural_ origin of user edits makes it a desired source for adapting and personalizing LLMs. In this setup, there emerges a unification of various feedback types namely preferences, supervised labels, and cost that are typically studied separately in the literature. In this paper, we initiate the theoretical investigation of learning from user edits. We first derive bounds for learning algorithms that learn from each of these feedback types. We prove that these algorithms have different trade-offs depending upon the user, data distribution, and model class. We then propose a simple ensembling procedure to jointly learn from these feedback types. On two domains adapted from Gao et al. 2024, we show our ensembling procedure outperforms these methods that learn from individual feedback. Further, we show that our proposed procedure can robustly adapt to different user-edit distributions at test time.
Authors: W. A. Z\'u\~niga-Galindo
Abstract: We rigorously study the thermodynamic limit of deep neural networks (DNNS) and recurrent neural networks (RNNs), assuming that the activation functions are sigmoids. A thermodynamic limit is a continuous neural network, where the neurons form a continuous space with infinitely many points. We show that such a network admits a unique state in a certain region of the parameter space, which depends continuously on the parameters. This state breaks into an infinite number of states outside the mentioned region of parameter space. Then, the critical organization is a bifurcation in the parameter space, where a network transitions from a unique state to infinitely many states. We use p-adic integers to codify hierarchical structures. Indeed, we present an algorithm that recasts the hierarchical topologies used in DNNs and RNNs as p-adic tree-like structures. In this framework, the hierarchical and the critical organizations are connected. We study rigorously the critical organization of a toy model, a hierarchical edge detector for grayscale images based on p-adic cellular neural networks. The critical organization of such a network can be described as a strange attractor. In the second part, we study random versions of DNNs and RNNs. In this case, the network parameters are generalized Gaussian random variables in a space of quadratic integrable functions. We compute the probability distribution of the output given the input, in the infinite-width case. We show that it admits a power-type expansion, where the constant term is a Gaussian distribution.
Authors: Joshua V. Dillon
Abstract: Biological neural systems must be fast but are energy-constrained. Evolution's solution: act on the first signal. Winner-take-all circuits and time-to-first-spike coding implicitly treat when a neuron fires as an expression of confidence. We apply this principle to ensembles of Tiny Recursive Models (TRM). By basing the ensemble prediction solely on the first to halt rather than averaging predictions, we achieve 97.2% puzzle accuracy on Sudoku-Extreme while using 10x less compute than test-time augmentation (the baseline achieves 86.1% single-pass, 97.3% with TTA). Inference speed is an implicit indication of confidence. But can this capability be manifested as a training-only cost? Evidently yes: by maintaining K = 4 parallel latent states during training but backpropping only through the lowest-loss "winner," a single model achieves 96.9% +/- 0.6% puzzle accuracy with a single forward pass-matching TTA performance without any test-time augmentation. As in nature, this work was also resource constrained: all experimentation used a single RTX 5090. This necessitated efficiency and compelled our invention of a modified SwiGLU which made Muon viable. With Muon and K = 1 training, we exceed TRM baseline performance in 7k steps (40 min). Higher accuracy requires 36k steps: 1.5 hours for K = 1, 6 hours for K = 4.
Authors: Rezaul Karim, Maryam Dialameh, Yang Liu, Boxing Chen, Walid Ahmed
Abstract: We present a novel method for Efficient training with Progressive Activation Sharing (EPAS). This method bridges progressive training paradigm with the phenomenon of redundant QK (or KV ) activations across deeper layers of transformers. EPAS gradually grows a sharing region during training by switching decoder layers to activation sharing mode. This results in throughput increase due to reduced compute. To utilize deeper layer redundancy, the sharing region starts from the deep end of the model and grows towards the shallow end. The EPAS trained models allow for variable region lengths of activation sharing for different compute budgets during inference. Empirical evaluations with QK activation sharing in LLaMA models ranging from 125M to 7B parameters show up to an 11.1% improvement in training throughput and up to a 29% improvement in inference throughput while maintaining similar loss curve to the baseline models. Furthermore, applying EPAS in continual pretraining to transform TinyLLaMA into an attention-sharing model yields up to a 10% improvement in average accuracy over state-of-the-art methods, emphasizing the significance of progressive training in cross layer activation sharing models.
Authors: Bochao Liu, Shiming Ge, Pengju Wang, Shikun Li, Tongliang Liu
Abstract: While many deep learning models trained on private datasets have been deployed in various practical tasks, they may pose a privacy leakage risk as attackers could recover informative data or label knowledge from models. In this work, we present \emph{privacy-preserving model transcription}, a data-free model-to-model conversion solution to facilitate model deployment with a privacy guarantee. To this end, we propose a cooperative-competitive learning approach termed \emph{differentially private synthetic distillation} that learns to convert a pretrained model (teacher) into its privacy-preserving counterpart (student) via a trainable generator without access to private data. The learning collaborates with three players in a unified framework and performs alternate optimization: i)~the generator is learned to generate synthetic data, ii)~the teacher and student accept the synthetic data and compute differential private labels by flexible data or label noisy perturbation, and iii)~the student is updated with noisy labels and the generator is updated by taking the student as a discriminator for adversarial training. We theoretically prove that our approach can guarantee differential privacy and convergence. The transcribed student has good performance and privacy protection, while the resulting generator can generate private synthetic data for downstream tasks. Extensive experiments clearly demonstrate that our approach outperforms 26 state-of-the-arts.
Authors: Zhao Wei, Chin Chun Ooi, Jian Cheng Wong, Abhishek Gupta, Pao-Hsiung Chiu, Yew-Soon Ong
Abstract: Neural physics solvers are increasingly used in scientific discovery, given their potential for rapid in silico insights into physical, materials, or biological systems and their long-time evolution. However, poor generalization beyond their training support limits exploration of novel designs and long-time horizon predictions. We introduce NOVA, a route to generalizable neural physics solvers that can provide rapid, accurate solutions to scenarios even under distributional shifts in partial differential equation parameters, geometries and initial conditions. By learning physics-aligned representations from an initial sparse set of scenarios, NOVA consistently achieves 1-2 orders of magnitude lower out-of-distribution errors than data-driven baselines across complex, nonlinear problems including heat transfer, diffusion-reaction and fluid flow. We further showcase NOVA's dual impact on stabilizing long-time dynamical rollouts and improving generative design through application to the simulation of nonlinear Turing systems and fluidic chip optimization. Unlike neural physics solvers that are constrained to retrieval and/or emulation within an a priori space, NOVA enables reliable extrapolation beyond known regimes, a key capability given the need for exploration of novel hypothesis spaces in scientific discovery
Authors: Jingcheng Yu, Mingliang Zeng, Qiwei Ye
Abstract: Developing models capable of complex, multi-step reasoning is a central goal in artificial intelligence. While representing problems as graphs is a powerful approach, Graph Neural Networks (GNNs) are fundamentally constrained by their message-passing mechanism, which imposes a local bottleneck that limits global, holistic reasoning. We argue that dynamic programming (DP), which solves problems by iteratively refining a global state, offers a more powerful and suitable learning paradigm. We introduce FloydNet, a new architecture that embodies this principle. In contrast to local message passing, FloydNet maintains a global, all-pairs relationship tensor and learns a generalized DP operator to progressively refine it. This enables the model to develop a task-specific relational calculus, providing a principled framework for capturing long-range dependencies. Theoretically, we prove that FloydNet achieves 3-WL (2-FWL) expressive power, and its generalized form aligns with the k-FWL hierarchy. FloydNet demonstrates state-of-the-art performance across challenging domains: it achieves near-perfect scores (often >99\%) on the CLRS-30 algorithmic benchmark, finds exact optimal solutions for the general Traveling Salesman Problem (TSP) at rates significantly exceeding strong heuristics, and empirically matches the 3-WL test on the BREC benchmark. Our results establish this learned, DP-style refinement as a powerful and practical alternative to message passing for high-level graph reasoning.
Authors: Lecheng Zheng, Dongqi Fu, Zihao Li, Jingrui He
Abstract: Graph data is informative to represent complex relationships such as transactions between accounts, communications between devices, and dependencies among machines or processes. Correspondingly, graph anomaly detection (GAD) plays a critical role in identifying anomalies across various domains, including finance, cybersecurity, manufacturing, etc. Facing the large-volume and multi-domain graph data, nascent efforts attempt to develop foundational generalist models capable of detecting anomalies in unseen graphs without retraining. To the best of our knowledge, the different feature semantics and dimensions of cross-domain graph data heavily hinder the development of the graph foundation model, leaving further in-depth continual learning and inference capabilities a quite open problem. Hence, we propose OWLEYE, a novel zero-shot GAD framework that learns transferable patterns of normal behavior from multiple graphs, with a threefold contribution. First, OWLEYE proposes a cross-domain feature alignment module to harmonize feature distributions, which preserves domain-specific semantics during alignment. Second, with aligned features, to enable continuous learning capabilities, OWLEYE designs the multi-domain multi-pattern dictionary learning to encode shared structural and attribute-based patterns. Third, for achieving the in-context learning ability, OWLEYE develops a truncated attention-based reconstruction module to robustly detect anomalies without requiring labeled data for unseen graph-structured data. Extensive experiments on real-world datasets demonstrate that OWLEYE achieves superior performance and generalizability compared to state-of-the-art baselines, establishing a strong foundation for scalable and label-efficient anomaly detection.
Authors: Vijay Janapa Reddi
Abstract: Machine learning systems engineering requires a deep understanding of framework internals. Yet most current education separates algorithms from systems. Students learn gradient descent without measuring memory usage, and attention mechanisms without profiling computational cost. This split leaves graduates unprepared to debug real production failures and widens the gap between machine learning research and reliable deployment. We present TinyTorch, a 20 module curriculum in which students implement the core components of PyTorch, including tensors, autograd, optimizers, and neural networks, entirely in pure Python. The curriculum is built around three pedagogical principles. Progressive disclosure gradually introduces complexity as students build confidence. Systems first integration embeds memory and performance awareness from the very beginning. Historical milestone validation guides students to recreate key breakthroughs, from the Perceptron in 1958 to modern Transformers, using only code they have written themselves. TinyTorch requires only a laptop with 4GB of RAM and no GPU, making machine learning systems education accessible worldwide. Its goal is to prepare the next generation of AI engineers, practitioners who understand not only what machine learning systems do, but why they work and how to make them scale. The curriculum is available as open source at mlsysbook.ai slash tinytorch.
Authors: Wayner Barrios
Abstract: The growing adoption of Apple Silicon for machine learning development has created demand for efficient inference solutions that leverage its unique unified memory architecture. However, existing tools either lack native optimization (PyTorch MPS) or focus solely on text models (llama.cpp), leaving multimodal workloads underserved. We present vllm-mlx, a framework for efficient LLM and MLLM inference on Apple Silicon built natively on MLX. For text models, we achieve 21% to 87% higher throughput than llama.cpp across models ranging from Qwen3-0.6B to Nemotron-30B, while providing continuous batching that scales to 4.3x aggregate throughput at 16 concurrent requests. For multimodal models, we introduce content-based prefix caching that eliminates redundant vision encoding by identifying identical images through content hashing, regardless of input format. Our evaluation on Apple M4 Max demonstrates throughput of up to 525 tokens per second on text models and 28x speedup on repeated image queries, reducing multimodal latency from 21.7 seconds to under 1 second. Video analysis with up to 64 frames achieves 24.7x cache speedup. We release our implementation as open source to support efficient inference on consumer Apple hardware.
Authors: Jingjie Ning, Xiangzhen Shen, Li Hou, Shiyi Shen, Jiahao Yang, Junrui Li, Hong Shan, Sanan Wu, Sihan Gao, Huaqiang Eric Xu, Xinheng He
Abstract: G protein-coupled receptors (GPCRs) govern diverse physiological processes and are central to modern pharmacology. Yet discovering GPCR modulators remains challenging because receptor activation often arises from complex allosteric effects rather than direct binding affinity, and conventional assays are slow, costly, and not optimized for capturing these dynamics. Here we present GPCR-Filter, a deep learning framework specifically developed for GPCR modulator discovery. We assembled a high-quality dataset of over 90,000 experimentally validated GPCR-ligand pairs, providing a robust foundation for training and evaluation. GPCR-Filter integrates the ESM-3 protein language model for high-fidelity GPCR sequence representations with graph neural networks that encode ligand structures, coupled through an attention-based fusion mechanism that learns receptor-ligand functional relationships. Across multiple evaluation settings, GPCR-Filter consistently outperforms state-of-the-art compound-protein interaction models and exhibits strong generalization to unseen receptors and ligands. Notably, the model successfully identified micromolar-level agonists of the 5-HT\textsubscript{1A} receptor with distinct chemical frameworks. These results establish GPCR-Filter as a scalable and effective computational approach for GPCR modulator discovery, advancing AI-assisted drug development for complex signaling systems.
Authors: Jinkyu Sung, Myunggeum Jee, Joonseok Lee
Abstract: Link sign prediction on a signed graph is a task to determine whether the relationship represented by an edge is positive or negative. Since the presence of negative edges violates the graph homophily assumption that adjacent nodes are similar, regular graph methods have not been applicable without auxiliary structures to handle them. We aim to directly model the latent statistical dependency among edges with the Gaussian copula and its corresponding correlation matrix, extending CopulaGNN. However, a naive modeling of edge-edge relations is computationally intractable even for a graph with moderate scale. To address this, we propose to 1) represent the correlation matrix as a Gramian of edge embeddings, significantly reducing the number of parameters, and 2) reformulate the conditional probability distribution to dramatically reduce the inference cost. We theoretically verify scalability of our method by proving its linear convergence. Also, our extensive experiments demonstrate that it achieves significantly faster convergence than baselines, maintaining competitive prediction performance to the state-of-the-art models.
Authors: Qipeng Zhan, Zhuoping Zhou, Zexuan Wang, Li Shen
Abstract: Autoencoders have long been considered a nonlinear extension of Principal Component Analysis (PCA). Prior studies have demonstrated that linear autoencoders (LAEs) can recover the ordered, axis-aligned principal components of PCA by incorporating non-uniform $\ell_2$ regularization or by adjusting the loss function. However, these approaches become insufficient in the nonlinear setting, as the remaining variance cannot be properly captured independently of the nonlinear mapping. In this work, we propose a novel autoencoder framework that integrates non-uniform variance regularization with an isometric constraint. This design serves as a natural generalization of PCA, enabling the model to preserve key advantages, such as ordered representations and variance retention, while remaining effective for nonlinear dimensionality reduction tasks.
Authors: Benjamin Turtel, Paul Wilczewski, Danny Franklin, Kris Skotheim
Abstract: Risk disclosures in SEC filings describe potential adverse events but rarely quantify their likelihood, limiting their usefulness for probabilistic analysis. A central obstacle is the absence of large-scale, risk-level supervision linking disclosed risks to realized outcomes. We introduce a fully automated data generation pipeline that converts qualitative SEC risk disclosures into temporally grounded supervision using only public data. For each filing, the pipeline generates firm-specific, time-bounded risk queries from the Risk Factors section and labels them by automatically resolving outcomes against subsequent disclosures. Using this dataset of risk queries and outcomes grounded in SEC filings, we train a compact large language model to estimate the probability that a disclosed risk will materialize within a specified horizon. Despite its modest size, the resulting model substantially improves over pretrained and heuristic baselines, and outperforms frontier general-purpose models, including GPT-5, on probabilistic accuracy and calibration. More broadly, this work demonstrates that Foresight Learning enables scalable and fully automated training of domain-specific expert models using only raw, chronological, in-domain text -- without proprietary data, external corpora, or manual annotation. The resulting models achieve frontier-level performance while remaining deployable on a single GPU. This result suggests a general pathway for learning calibrated, decision-relevant signals from naturally occurring enterprise documents. To support transparency and reproducibility, we open-source the evaluation dataset used in this study. Evaluation Data: https://huggingface.co/datasets/LightningRodLabs/sec_risk_questions_test_set Data Generation Platform: https://lightningrod.ai/ SDK: https://github.com/lightning-rod-labs/lightningrod-python-sdk
URLs: https://huggingface.co/datasets/LightningRodLabs/sec_risk_questions_test_set, https://lightningrod.ai/, https://github.com/lightning-rod-labs/lightningrod-python-sdk
Authors: Dai Hai Nguyen, Duc Dung Nguyen, Atsuyoshi Nakamura, Hiroshi Mamitsuka
Abstract: We study multi-objective optimization over probability distributions in Wasserstein space. Recently, Nguyen et al. (2025) introduced Multiple Wasserstein Gradient Descent (MWGraD) algorithm, which exploits the geometric structure of Wasserstein space to jointly optimize multiple objectives. Building on this approach, we propose an accelerated variant, A-MWGraD, inspired by Nesterov's acceleration. We analyze the continuous-time dynamics and establish convergence to weakly Pareto optimal points in probability space. Our theoretical results show that A-MWGraD achieves a convergence rate of O(1/t^2) for geodesically convex objectives and O(e^{-\sqrt{\beta}t}) for $\beta$-strongly geodesically convex objectives, improving upon the O(1/t) rate of MWGraD in the geodesically convex setting. We further introduce a practical kernel-based discretization for A-MWGraD and demonstrate through numerical experiments that it consistently outperforms MWGraD in convergence speed and sampling efficiency on multi-target sampling tasks.
Authors: Qi Si, Xuyang Liu, Penglei Wang, Xin Guo, Yuan Qi, Yuan Cheng
Abstract: RNA inverse folding, designing sequences to form specific 3D structures, is critical for therapeutics, gene regulation, and synthetic biology. Current methods, focused on sequence recovery, struggle to address structural objectives like secondary structure consistency (SS), minimum free energy (MFE), and local distance difference test (LDDT), leading to suboptimal structural accuracy. To tackle this, we propose a reinforcement learning (RL) framework integrated with a latent diffusion model (LDM). Drawing inspiration from the success of diffusion models in RNA inverse folding, which adeptly model complex sequence-structure interactions, we develop an LDM incorporating pre-trained RNA-FM embeddings from a large-scale RNA model. These embeddings capture co-evolutionary patterns, markedly improving sequence recovery accuracy. However, existing approaches, including diffusion-based methods, cannot effectively handle non-differentiable structural objectives. By contrast, RL excels in this task by using policy-driven reward optimization to navigate complex, non-gradient-based objectives, offering a significant advantage over traditional methods. In summary, we propose the Step-wise Optimization of Latent Diffusion Model (SOLD), a novel RL framework that optimizes single-step noise without sampling the full diffusion trajectory, achieving efficient refinement of multiple structural objectives. Experimental results demonstrate SOLD surpasses its LDM baseline and state-of-the-art methods across all metrics, establishing a robust framework for RNA inverse folding with profound implications for biotechnological and therapeutic applications.
Authors: Yutong Du, Zicheng Liu
Abstract: Deep neural networks (DNNs) have recently been applied to inverse scattering problems (ISPs) due to their strong nonlinear mapping capabilities. However, supervised DNN solvers require large-scale datasets, which limits their generalization in practical applications. Untrained neural networks (UNNs) address this issue by updating weights from measured electric fields and prior physical knowledge, but existing UNN solvers suffer from long inference time. To overcome these limitations, this paper proposes a contrast-source-based physics-driven neural network (CSPDNN), which predicts the induced current distribution to improve efficiency and incorporates an adaptive total variation loss for robust reconstruction under varying contrast and noise conditions. The improved imaging performance is validated through comprehensive numerical simulations and experimental data.
Authors: Haoting Zhang, Shekhar Jain
Abstract: Time series anomaly detection is critical for supply chain management to take proactive operations, but faces challenges: classical unsupervised anomaly detection based on exploiting data patterns often yields results misaligned with business requirements and domain knowledge, while manual expert analysis cannot scale to millions of products in the supply chain. We propose a framework that leverages large language models (LLMs) to systematically encode human expertise into interpretable, logic-based rules for detecting anomaly patterns in supply chain time series data. Our approach operates in three stages: 1) LLM-based labeling of training data instructed by domain knowledge, 2) automated generation and iterative improvements of symbolic rules through LLM-driven optimization, and 3) rule augmentation with business-relevant anomaly categories supported by LLMs to enhance interpretability. The experiment results showcase that our approach outperforms the unsupervised learning methods in both detection accuracy and interpretability. Furthermore, compared to direct LLM deployment for time series anomaly detection, our approach provides consistent, deterministic results with low computational latency and cost, making it ideal for production deployment. The proposed framework thus demonstrates how LLMs can bridge the gap between scalable automation and expert-driven decision-making in operational settings.
Authors: Zhiyang Liang, Qingkai Zhang
Abstract: Covariate-dependent uncertainty quantification in simulation-based inference is crucial for high-stakes decision-making but remains challenging due to the limitations of existing methods such as conformal prediction and classical bootstrap, which struggle with covariate-specific conditioning. We propose Efficient Quantile-Regression-Based Generative Metamodeling (E-QRGMM), a novel framework that accelerates the quantile-regression-based generative metamodeling (QRGMM) approach by integrating cubic Hermite interpolation with gradient estimation. Theoretically, we show that E-QRGMM preserves the convergence rate of the original QRGMM while reducing grid complexity from $O(n^{1/2})$ to $O(n^{1/5})$ for the majority of quantile levels, thereby substantially improving computational efficiency. Empirically, E-QRGMM achieves a superior trade-off between distributional accuracy and training speed compared to both QRGMM and other advanced deep generative models on synthetic and practical datasets. Moreover, by enabling bootstrap-based construction of confidence intervals for arbitrary estimands of interest, E-QRGMM provides a practical solution for covariate-dependent uncertainty quantification.
Authors: Anower Zihad, Felix Owino, Haibo Yang, Ming Tang, Chao Huang
Abstract: Split learning is a distributed training paradigm where a neural network is partitioned between clients and a server, which allows data to remain at the client while only intermediate activations are shared. Traditional split learning relies on end-to-end backpropagation across the client-server split point. This incurs a large communication overhead (i.e., forward activations and backward gradients need to be exchanged every iteration) and significant memory use (for storing activations and gradients). In this paper, we develop a beyond-backpropagation training method for split learning. In this approach, the client and server train their model partitions semi-independently, using local loss signals instead of propagated gradients. In particular, the client's network is augmented with a small auxiliary classifier at the split point to provide a local error signal, while the server trains on the client's transmitted activations using the true loss function. This decoupling removes the need to send backward gradients, which cuts communication costs roughly in half and also reduces memory overhead (as each side only stores local activations for its own backward pass). We evaluate our approach on CIFAR-10 and CIFAR-100. Our experiments show two key results. First, the proposed approach achieves performance on par with standard split learning that uses backpropagation. Second, it significantly reduces communication (of transmitting activations/gradient) by 50% and peak memory usage by up to 58%.
Authors: Kishan Panaganti, Zhenwen Liang, Wenhao Yu, Haitao Mi, Dong Yu
Abstract: Recent progress in Large Language Model (LLM) reasoning is increasingly driven by the refinement of post-training loss functions and alignment strategies. However, standard Reinforcement Learning (RL) paradigms like Group Relative Policy Optimization (GRPO) remain constrained by static uniformity: uniform prompt sampling and a fixed number of rollouts per prompt. For heterogeneous, heavy-tailed reasoning data, this creates structural inefficiencies that waste compute on already-solved patterns while under-training the long tail of hard problems. To address this, we propose Multi-Adversary Group Distributionally Robust Optimization (GDRO), an optimization-first framework that moves beyond uniform reasoning models by dynamically adapting the training distribution. We introduce an Online Difficulty Classifier that partitions prompts into dynamic pass@k difficulty groups. We then propose two independent GDRO games for post-training: (1) Prompt-GDRO, which employs an EMA-debiased multiplicative-weights bandit sampler to target the intensive difficulty margin and upweight persistently hard groups without frequency bias; and (2) Rollout-GDRO, which uses a shadow-price controller to reallocate rollouts across groups, maximizing gradient variance reduction on hard tasks under a fixed mean budget (compute-neutral). We provide no-regret guarantees for both controllers and additionally a variance-proxy analysis motivating a square-root optimal rollout allocation for Rollout-GDRO. We validate our framework on the DAPO 14.1k dataset using Qwen3-Base models. Prompt-GDRO and Rollout-GDRO achieve average relative gains of +10.6% and +10.1%, respectively, in pass@8 accuracy across 1.7B, 4B, and 8B scales compared to the GRPO baseline. Qualitative analysis shows an emergent curriculum: the adversaries shift resources to the evolving reasoning frontier, enhancing the reasoning model's performance.
Authors: Xinyu Zhou, Jiawei Zhang, Stephen J. Wright
Abstract: Diffusion models achieve remarkable generation quality, yet face a fundamental challenge known as memorization, where generated samples can replicate training samples exactly. We develop a theoretical framework to explain this phenomenon by showing that the empirical score function (the score function corresponding to the empirical distribution) is a weighted sum of the score functions of Gaussian distributions, in which the weights are sharp softmax functions. This structure causes individual training samples to dominate the score function, resulting in sampling collapse. In practice, approximating the empirical score function with a neural network can partially alleviate this issue and improve generalization. Our theoretical framework explains why: In training, the neural network learns a smoother approximation of the weighted sum, allowing the sampling process to be influenced by local manifolds rather than single points. Leveraging this insight, we propose two novel methods to further enhance generalization: (1) Noise Unconditioning enables each training sample to adaptively determine its score function weight to increase the effect of more training samples, thereby preventing single-point dominance and mitigating collapse. (2) Temperature Smoothing introduces an explicit parameter to control the smoothness. By increasing the temperature in the softmax weights, we naturally reduce the dominance of any single training sample and mitigate memorization. Experiments across multiple datasets validate our theoretical analysis and demonstrate the effectiveness of the proposed methods in improving generalization while maintaining high generation quality.
Authors: Yongjae Lee, Eunhee Park, Daesan Park, Dongho Kim, Jongho Choi, Hyerim Bae
Abstract: Accurately predicting procurement lead time (PLT) remains a challenge in engineered-to-order industries such as shipbuilding and plant construction, where delays in a single key component can disrupt project timelines. In shipyards, pipe spools are critical components; installed deep within hull blocks soon after steel erection, any delay in their procurement can halt all downstream tasks. Recognizing their importance, existing studies predict PLT using the static physical attributes of pipe spools. However, procurement is inherently a dynamic, multi-stakeholder business process involving a continuous sequence of internal and external events at the shipyard, factors often overlooked in traditional approaches. To address this issue, this paper proposes a novel framework that combines event logs, dataset records of the procurement events, with static attributes to predict PLT. The temporal attributes of each event are extracted to reflect the continuity and temporal context of the process. Subsequently, a deep sequential neural network combined with a multi-layered perceptron is employed to integrate these static and dynamic features, enabling the model to capture both structural and contextual information in procurement. Comparative experiments are conducted using real-world pipe spool procurement data from a globally renowned South Korean shipbuilding corporation. Three tasks are evaluated, which are production, post-processing, and procurement lead time prediction. The results show a 22.6% to 50.4% improvement in prediction performance in terms of mean absolute error over the best-performing existing approaches across the three tasks. These findings indicate the value of considering procurement process information for more accurate PLT prediction.
Authors: Seoungbin Bae, Garyeong Kang, Dabeen Lee
Abstract: We introduce contextual queueing bandits, a new context-aware framework for scheduling while simultaneously learning unknown service rates. Individual jobs carry heterogeneous contextual features, based on which the agent chooses a job and matches it with a server to maximize the departure rate. The service/departure rate is governed by a logistic model of the contextual feature with an unknown server-specific parameter. To evaluate the performance of a policy, we consider queue length regret, defined as the difference in queue length between the policy and the optimal policy. The main challenge in the analysis is that the lists of remaining job features in the queue may differ under our policy versus the optimal policy for a given time step, since they may process jobs in different orders. To address this, we propose the idea of policy-switching queues equipped with a sophisticated coupling argument. This leads to a novel queue length regret decomposition framework, allowing us to understand the short-term effect of choosing a suboptimal job-server pair and its long-term effect on queue state differences. We show that our algorithm, CQB-$\varepsilon$, achieves a regret upper bound of $\widetilde{\mathcal{O}}(T^{-1/4})$. We also consider the setting of adversarially chosen contexts, for which our second algorithm, CQB-Opt, achieves a regret upper bound of $\mathcal{O}(\log^2 T)$. Lastly, we provide experimental results that validate our theoretical findings.
Authors: Alexandre Alouadi, Pierre Henry-Labord\`ere, Gr\'egoire Loeper, Othmane Mazhar, Huy\^en Pham, Nizar Touzi
Abstract: The Schrodinger Bridge and Bass (SBB) formulation, which jointly controls drift and volatility, is an established extension of the classical Schrodinger Bridge (SB). Building on this framework, we introduce LightSBB-M, an algorithm that computes the optimal SBB transport plan in only a few iterations. The method exploits a dual representation of the SBB objective to obtain analytic expressions for the optimal drift and volatility, and it incorporates a tunable parameter beta greater than zero that interpolates between pure drift (the Schrodinger Bridge) and pure volatility (Bass martingale transport). We show that LightSBB-M achieves the lowest 2-Wasserstein distance on synthetic datasets against state-of-the-art SB and diffusion baselines with up to 32 percent improvement. We also illustrate the generative capability of the framework on an unpaired image-to-image translation task (adult to child faces in FFHQ). These findings demonstrate that LightSBB-M provides a scalable, high-fidelity SBB solver that outperforms existing SB and diffusion baselines across both synthetic and real-world generative tasks. The code is available at https://github.com/alexouadi/LightSBB-M.
Authors: Arunan Sivanathan, David Warren, Deepak Mishra, Sushmita Ruj, Natasha Fernandes, Quan Z. Sheng, Minh Tran, Ben Luo, Daniel Coscia, Gustavo Batista, Hassan Habibi Gharakaheili
Abstract: Machine learning models have demonstrated strong performance in classifying network traffic and identifying Internet-of-Things (IoT) devices, enabling operators to discover and manage IoT assets at scale. However, many existing approaches rely on end-to-end supervised pipelines or task-specific fine-tuning, resulting in traffic representations that are tightly coupled to labeled datasets and deployment environments, which can limit generalizability. In this paper, we study the problem of learning generalizable traffic representations for IoT device identification. We design compact encoder architectures that learn per-flow embeddings from unlabeled IoT traffic and evaluate them using a frozen-encoder protocol with a simple supervised classifier. Our specific contributions are threefold. (1) We develop unsupervised encoder--decoder models that learn compact traffic representations from unlabeled IoT network flows and assess their quality through reconstruction-based analysis. (2) We show that these learned representations can be used effectively for IoT device-type classification using simple, lightweight classifiers trained on frozen embeddings. (3) We provide a systematic benchmarking study against the state-of-the-art pretrained traffic encoders, showing that larger models do not necessarily yield more robust representations for IoT traffic. Using more than 18 million real IoT traffic flows collected across multiple years and deployment environments, we learn traffic representations from unlabeled data and evaluate device-type classification on disjoint labeled subsets, achieving macro F1-scores exceeding 0.9 for device-type classification and demonstrating robustness under cross-environment deployment.
Authors: Tianyi Chen, Sihan Chen, Xiaoyi Qu, Dan Zhao, Ruomei Yan, Jongwoo Ko, Luming Liang, Pashmina Cameron
Abstract: Quantization-aware training (QAT) is essential for deploying large models under strict memory and latency constraints, yet achieving stable and robust optimization at ultra-low bitwidths remains challenging. Common approaches based on the straight-through estimator (STE) or soft quantizers often suffer from gradient mismatch, instability, or high computational overhead. As such, we propose StableQAT, a unified and efficient QAT framework that stabilizes training in ultra low-bit settings via a novel, lightweight, and theoretically grounded surrogate for backpropagation derived from a discrete Fourier analysis of the rounding operator. StableQAT strictly generalizes STE as the latter arises as a special case of our more expressive surrogate family, yielding smooth, bounded, and inexpensive gradients that improve QAT training performance and stability across various hyperparameter choices. In experiments, StableQAT exhibits stable and efficient QAT at 2-4 bit regimes, demonstrating improved training stability, robustness, and superior performance with negligible training overhead against standard QAT techniques. Our code is available at https://github.com/microsoft/StableQAT.
Authors: Rahul Raychaudhury, Aryan Esmailpour, Sainyam Galhotra, Stavros Sintos
Abstract: Clustering is a fundamental primitive in unsupervised learning. However, classical algorithms for $k$-clustering (such as $k$-median and $k$-means) assume access to exact pairwise distances -- an unrealistic requirement in many modern applications. We study clustering in the \emph{Rank-model (R-model)}, where access to distances is entirely replaced by a \emph{quadruplet oracle} that provides only relative distance comparisons. In practice, such an oracle can represent learned models or human feedback, and is expected to be noisy and entail an access cost. Given a metric space with $n$ input items, we design randomized algorithms that, using only a noisy quadruplet oracle, compute a set of $O(k \cdot \mathsf{polylog}(n))$ centers along with a mapping from the input items to the centers such that the clustering cost of the mapping is at most constant times the optimum $k$-clustering cost. Our method achieves a query complexity of $O(n\cdot k \cdot \mathsf{polylog}(n))$ for arbitrary metric spaces and improves to $O((n+k^2) \cdot \mathsf{polylog}(n))$ when the underlying metric has bounded doubling dimension. When the metric has bounded doubling dimension we can further improve the approximation from constant to $1+\varepsilon$, for any arbitrarily small constant $\varepsilon\in(0,1)$, while preserving the same asymptotic query complexity. Our framework demonstrates how noisy, low-cost oracles, such as those derived from large language models, can be systematically integrated into scalable clustering algorithms.
Authors: Zhao-Han Peng, Shaohui Li, Zhi Li, Shulan Ruan, Yu Liu, You He
Abstract: While model-based reinforcement learning (MBRL) improves sample efficiency by learning world models from raw observations, existing methods struggle to generalize across structurally similar scenes and remain vulnerable to spurious variations such as textures or color shifts. From a cognitive science perspective, humans segment continuous sensory streams into discrete events and rely on these key events for decision-making. Motivated by this principle, we propose the Event-Aware World Model (EAWM), a general framework that learns event-aware representations to streamline policy learning without requiring handcrafted labels. EAWM employs an automated event generator to derive events from raw observations and introduces a Generic Event Segmentor (GES) to identify event boundaries, which mark the start and end time of event segments. Through event prediction, the representation space is shaped to capture meaningful spatio-temporal transitions. Beyond this, we present a unified formulation of seemingly distinct world model architectures and show the broad applicability of our methods. Experiments on Atari 100K, Craftax 1M, and DeepMind Control 500K, DMC-GB2 500K demonstrate that EAWM consistently boosts the performance of strong MBRL baselines by 10%-45%, setting new state-of-the-art results across benchmarks. Our code is released at https://github.com/MarquisDarwin/EAWM.
Authors: Xinran Xu, Li Rong Wang, Xiuyi Fan
Abstract: Estimating uncertainty in deep learning models is critical for reliable decision-making in high-stakes applications such as medical imaging. Prior research has established that the difference between an input sample and its reconstructed version produced by an auxiliary model can serve as a useful proxy for uncertainty. However, directly comparing reconstructions with the original input is degraded by information loss and sensitivity to superficial details, which limits its effectiveness. In this work, we propose Difference Reconstruction Uncertainty Estimation (DRUE), a method that mitigates this limitation by reconstructing inputs from two intermediate layers and measuring the discrepancy between their outputs as the uncertainty score. To evaluate uncertainty estimation in practice, we follow the widely used out-of-distribution (OOD) detection paradigm, where in-distribution (ID) training data are compared against datasets with increasing domain shift. Using glaucoma detection as the ID task, we demonstrate that DRUE consistently achieves superior AUC and AUPR across multiple OOD datasets, highlighting its robustness and reliability under distribution shift. This work provides a principled and effective framework for enhancing model reliability in uncertain environments.
Authors: Zhixiao Wang, Chaofan Zhu, Qihan Feng, Jian Zhang, Xiaobin Rui, Philip S Yu
Abstract: Imbalanced node classification is a critical challenge in graph learning, where most existing methods typically utilize Graph Neural Networks (GNNs) to learn node representations. These methods can be broadly categorized into the data-level and the algorithm-level. The former aims to synthesize minority-class nodes to mitigate quantity imbalance, while the latter tries to optimize the learning process to highlight minority classes. However, neither of them addresses the inherently imbalanced graph structure, which is a fundamental factor that incurs majority-class dominance and minority-class assimilation in GNNs. Our theoretical analysis further supports this critical insight. Therefore, we propose GraphSB (Graph Structural Balance), a novel framework that incorporates Structural Balance as a key strategy to address the underlying imbalanced graph structure before node synthesis. Structural Balance performs a two-stage structure optimization: Structure Enhancement that mines hard samples near decision boundaries through dual-view analysis and enhances connectivity for minority classes through adaptive augmentation, and Relation Diffusion that propagates the enhanced minority context while simultaneously capturing higher-order structural dependencies. Thus, GraphSB balances structural distribution before node synthesis, enabling more effective learning in GNNs. Extensive experiments demonstrate that GraphSB significantly outperforms the state-of-the-art methods. More importantly, the proposed Structural Balance can be seamlessly integrated into state-of-the-art methods as a simple plug-and-play module, increasing their accuracy by an average of 4.57%.
Authors: Quy-Anh Dang, Chris Ngo
Abstract: Despite significant progress in alignment, large language models (LLMs) remain vulnerable to adversarial attacks that elicit harmful behaviors. Activation steering techniques offer a promising inference-time intervention approach, but existing methods suffer from critical limitations: activation addition requires careful coefficient tuning and is sensitive to layer-specific norm variations, while directional ablation provides only binary control. Recent work on Angular Steering introduces continuous control via rotation in a 2D subspace, but its practical implementation violates norm preservation, causing distribution shift and generation collapse, particularly in models below 7B parameters. We propose Selective Steering, which addresses these limitations through two key innovations: (1) a mathematically rigorous norm-preserving rotation formulation that maintains activation distribution integrity, and (2) discriminative layer selection that applies steering only where feature representations exhibit opposite-signed class alignment. Experiments across nine models demonstrate that Selective Steering achieves 5.5x higher attack success rates than prior methods while maintaining zero perplexity violations and approximately 100\% capability retention on standard benchmarks. Our approach provides a principled, efficient framework for controllable and stable LLM behavior modification. Code: https://github.com/knoveleng/steering
Authors: Xudong Han, Senkang Hu, Yihang Tao, Yu Guo, Philip Birch, Sam Tak Wu Kwong, Yuguang Fang
Abstract: Domain Generalization (DG) is a critical area that focuses on developing models capable of performing well on data from unseen distributions, which is essential for real-world applications. Existing approaches primarily concentrate on learning domain-invariant features, which assume that a model robust to variations in the source domains will generalize well to unseen target domains. However, these approaches neglect a deeper analysis at the parameter level, which makes the model hard to explicitly differentiate between parameters sensitive to domain shifts and those robust, potentially hindering its overall ability to generalize. In order to address these limitations, we first build a covariance-based parameter sensitivity analysis framework to quantify the sensitivity of each parameter in a model to domain shifts. By computing the covariance of parameter gradients across multiple source domains, we can identify parameters that are more susceptible to domain variations, which serves as our theoretical foundation. Based on this, we propose Domain-Sensitive Parameter Regularization (DSP-Reg), a principled framework that guides model optimization by a soft regularization technique that encourages the model to rely more on domain-invariant parameters while suppressing those that are domain-specific. This approach provides a more granular control over the model's learning process, leading to improved robustness and generalization to unseen domains. Extensive experiments on benchmarks, such as PACS, VLCS, OfficeHome, and DomainNet, demonstrate that DSP-Reg outperforms state-of-the-art approaches, achieving an average accuracy of 66.7\% and surpassing all baselines.
Authors: Saeed Nasehi Basharzad, Farhana Choudhury, Egemen Tanin
Abstract: Real-world Vehicle Routing Problems (RWVRPs) require solving complex, sequence-dependent challenges at scale with constraints such as delivery time window, replenishment or recharging stops, asymmetric travel cost, etc. While recent neural methods achieve strong results on large-scale classical VRP benchmarks, they struggle to address RWVRPs because their strategies overlook sequence dependencies and underutilize edge-level information, which are precisely the characteristics that define the complexity of RWVRPs. We present SEAFormer, a novel transformer that incorporates both node-level and edge-level information in decision-making through two key innovations. First, our Clustered Proximity Attention (CPA) exploits locality-aware clustering to reduce the complexity of attention from $O(n^2)$ to $O(n)$ while preserving global perspective, allowing SEAFormer to efficiently train on large instances. Second, our lightweight edge-aware module captures pairwise features through residual fusion, enabling effective incorporation of edge-based information and faster convergence. Extensive experiments across four RWVRP variants with various scales demonstrate that SEAFormer achieves superior results over state-of-the-art methods. Notably, SEAFormer is the first neural method to solve 1,000+ node RWVRPs effectively, while also achieving superior performance on classic VRPs, making it a versatile solution for both research benchmarks and real-world applications.
Authors: Giuseppe Chiari, Michele Piccoli, Davide Zoni
Abstract: The automation of analog integrated circuit (IC) design remains a longstanding challenge, primarily due to the intricate interdependencies among physical layout, parasitic effects, and circuit-level performance. These interactions impose complex constraints that are difficult to accurately capture and optimize using conventional design methodologies. Although recent advances in machine learning (ML) have shown promise in automating specific stages of the analog design flow, the development of holistic, end-to-end frameworks that integrate these stages and iteratively refine layouts using post-layout, parasitic-aware performance feedback is still in its early stages. Furthermore, progress in this direction is hindered by the limited availability of open, high-quality datasets tailored to the analog domain, restricting both the benchmarking and the generalizability of ML-based techniques. To address these limitations, we present OSIRIS, a scalable dataset generation pipeline for analog IC design. OSIRIS systematically explores the design space of analog circuits while producing comprehensive performance metrics and metadata, thereby enabling ML-driven research in electronic design automation (EDA). In addition, we release a dataset consisting of 87,100 circuit variations generated with OSIRIS, accompanied by a reinforcement learning (RL)-based baseline method that exploits OSIRIS for analog design optimization.
Authors: Binyan Xu, Fan Yang, Xilin Dai, Di Tang, Kehuan Zhang
Abstract: Deep Neural Networks remain inherently vulnerable to backdoor attacks. Traditional test-time defenses largely operate under the paradigm of internal diagnosis methods like model repairing or input robustness, yet these approaches are often fragile under advanced attacks as they remain entangled with the victim model's corrupted parameters. We propose a paradigm shift from Internal Diagnosis to External Semantic Auditing, arguing that effective defense requires decoupling safety from the victim model via an independent, semantically grounded auditor. To this end, we present a framework harnessing Universal Vision-Language Models (VLMs) as evolving semantic gatekeepers. We introduce PRISM (Prototype Refinement & Inspection via Statistical Monitoring), which overcomes the domain gap of general VLMs through two key mechanisms: a Hybrid VLM Teacher that dynamically refines visual prototypes online, and an Adaptive Router powered by statistical margin monitoring to calibrate gating thresholds in real-time. Extensive evaluation across 17 datasets and 11 attack types demonstrates that PRISM achieves state-of-the-art performance, suppressing Attack Success Rate to <1% on CIFAR-10 while improving clean accuracy, establishing a new standard for model-agnostic, externalized security.
Authors: Celia Rubio-Madrigal, Rebekka Burkholz
Abstract: Graph neural networks (GNNs) are widely believed to excel at node representation learning through trainable neighborhood aggregations. We challenge this view by introducing Fixed Aggregation Features (FAFs), a training-free approach that transforms graph learning tasks into tabular problems. This simple shift enables the use of well-established tabular methods, offering strong interpretability and the flexibility to deploy diverse classifiers. Across 14 benchmarks, well-tuned multilayer perceptrons trained on FAFs rival or outperform state-of-the-art GNNs and graph transformers on 12 tasks -- often using only mean aggregation. The only exceptions are the Roman Empire and Minesweeper datasets, which typically require unusually deep GNNs. To explain the theoretical possibility of non-trainable aggregations, we connect our findings to Kolmogorov-Arnold representations and discuss when mean aggregation can be sufficient. In conclusion, our results call for (i) richer benchmarks benefiting from learning diverse neighborhood aggregations, (ii) strong tabular baselines as standard, and (iii) employing and advancing tabular models for graph data to gain new insights into related tasks.
Authors: Finn Rietz, Pedro Zuidberg dos Martires, Johannes Andreas Stork
Abstract: Incorporating demonstration data into reinforcement learning (RL) can greatly accelerate learning, but existing approaches often assume demonstrations are optimal and fully aligned with the target task. In practice, demonstrations are frequently sparse, suboptimal, or misaligned, which can degrade performance when these demonstrations are integrated into RL. We propose Adaptive Policy Composition (APC), a hierarchical model that adaptively composes multiple data-driven Normalizing Flow (NF) priors. Instead of enforcing strict adherence to the priors, APC estimates each prior's applicability to the target task while leveraging them for exploration. Moreover, APC either refines useful priors, or sidesteps misaligned ones when necessary to optimize downstream reward. Across diverse benchmarks, APC accelerates learning when demonstrations are aligned, remains robust under severe misalignment, and leverages suboptimal demonstrations to bootstrap exploration while avoiding performance degradation caused by overly strict adherence to suboptimal demonstrations.
Authors: Victoria Catterall, Cise Midoglu, Stephen Lynch
Abstract: Injury occurrence in football poses significant challenges for athletes and teams, carrying personal, competitive, and financial consequences. While machine learning has been applied to injury prediction before, existing approaches often rely on static pre-season data and binary outcomes, limiting their real-world utility. This study investigates the feasibility of using a DeepHit neural network to forecast time-to-injury from longitudinal athlete monitoring data, while providing interpretable predictions. The analysis utilised the publicly available SoccerMon dataset, containing two seasons of training, match, and wellness records from elite female footballers. Data was pre-processed through cleaning, feature engineering, and the application of three imputation strategies. Baseline models (Random Forest, XGBoost, Logistic Regression) were optimised via grid search for benchmarking, while the DeepHit model, implemented with a multilayer perceptron backbone, was evaluated using chronological and leave-one-player-out (LOPO) validation. DeepHit achieved a concordance index of 0.762, outperforming baseline models and delivering individualised, time-varying risk estimates. Shapley Additive Explanations (SHAP) identified clinically relevant predictors consistent with established risk factors, enhancing interpretability. Overall, this study provides a novel proof of concept: survival modelling with DeepHit shows strong potential to advance injury forecasting in football, offering accurate, explainable, and actionable insights for injury prevention across competitive levels.
Authors: Haonan Zhang, Dongxia Wang, Yi Liu, Kexin Chen, Wenhai Wang
Abstract: Safety-aligned LLMs suffer from two failure modes: jailbreak (answering harmful inputs) and over-refusal (declining benign queries). Existing vector steering methods adjust the magnitude of answer vectors, but this creates a fundamental trade-off -- reducing jailbreak increases over-refusal and vice versa. We identify the root cause: LLMs encode the decision to answer (answer vector $v_a$) and the judgment of input safety (benign vector $v_b$) as nearly orthogonal directions, treating them as independent processes. We propose LLM-VA, which aligns $v_a$ with $v_b$ through closed-form weight updates, making the model's willingness to answer causally dependent on its safety assessment -- without fine-tuning or architectural changes. Our method identifies vectors at each layer using SVMs, selects safety-relevant layers, and iteratively aligns vectors via minimum-norm weight modifications. Experiments on 12 LLMs demonstrate that LLM-VA achieves 11.45% higher F1 than the best baseline while preserving 95.92% utility, and automatically adapts to each model's safety bias without manual tuning. Code and models are available at https://hotbento.github.io/LLM-VA-Web/.
Authors: Tianrun Gao, Haoren Zheng, Wenhao Deng, Haodong Feng, Tao Zhang, Ruiqi Feng, Qianyi Chen, Tailin Wu
Abstract: Real-world physical systems are inherently complex, often involving the coupling of multiple physics, making their simulation both highly valuable and challenging. Many mainstream approaches face challenges when dealing with decoupled data. Besides, they also suffer from low efficiency and fidelity in strongly coupled spatio-temporal physical systems. Here we propose GenCP, a novel and elegant generative paradigm for coupled multiphysics simulation. By formulating coupled-physics modeling as a probability modeling problem, our key innovation is to integrate probability density evolution in generative modeling with iterative multiphysics coupling, thereby enabling training on data from decoupled simulation and inferring coupled physics during sampling. We also utilize operator-splitting theory in the space of probability evolution to establish error controllability guarantees for this "conditional-to-joint" sampling scheme. We evaluate our paradigm on a synthetic setting and three challenging multi-physics scenarios to demonstrate both principled insight and superior application performance of GenCP. Code is available at this repo: github.com/AI4Science-WestlakeU/GenCP.
Authors: Geunhyeok Yu, Hyoseok Hwang
Abstract: Recent deep learning models increasingly rely on depth without structural guarantees on the validity of intermediate representations, rendering early stopping and adaptive computation ill-posed. We address this limitation by formulating a structural requirement for state-space model's scale-consistent latent dynamics across iterative refinement, and derive Fractal of Stationary Transformations (FROST), which enforces a self-similar representation manifold through a fractal inductive bias. Under this geometry, intermediate states correspond to different resolutions of a shared representation, and we provide a geometric analysis establishing contraction and stable convergence across iterations. As a consequence of this scale-consistent structure, halting naturally admits a ranking-based formulation driven by intrinsic feature quality rather than extrinsic objectives. Controlled experiments on ImageNet-100 empirically verify the predicted scale-consistent behavior, showing that adaptive efficiency emerges from the aligned latent geometry.
Authors: Dayoung Kang, JongWon Kim, Jiho Park, Keonseock Lee, Ji-Woong Choi, Jinhyun So
Abstract: Public olfaction datasets are small and fragmented across single molecules and mixtures, limiting learning of generalizable odor representations. Recent works either learn single-molecule embeddings or address mixtures via similarity or pairwise label prediction, leaving representations separate and unaligned. In this work, we propose AROMMA, a framework that learns a unified embedding space for single molecules and two-molecule mixtures. Each molecule is encoded by a chemical foundation model and the mixtures are composed by an attention-based aggregator, ensuring both permutation invariance and asymmetric molecular interactions. We further align odor descriptor sets using knowledge distillation and class-aware pseudo-labeling to enrich missing mixture annotations. AROMMA achieves state-of-the-art performance in both single-molecule and molecule-pair datasets, with up to 19.1% AUROC improvement, demonstrating a robust generalization in two domains.
Authors: Yongqi Wang, Xiaofeng Ji, Jie Wang, Qingbin Li, Xiao Xiong, Zheming Yang, Jian Xu, Minghui Qiu, Xinxiao Wu
Abstract: Adapting Large Language Models (LLMs) to specialized domains without human-annotated data is a crucial yet formidable challenge. Widely adopted knowledge distillation methods often devolve into coarse-grained mimicry, where the student model inefficiently targets its own weaknesses and risks inheriting the teacher's reasoning flaws. This exposes a critical pedagogical dilemma: how to devise a reliable curriculum when the teacher itself is not an infallible expert. Our work resolves this by capitalizing on a key insight: while LLMs may exhibit fallibility in complex, holistic reasoning, they often exhibit high fidelity on focused, atomic sub-problems. Based on this, we propose Divergence-Guided Reasoning Curriculum (DGRC), which constructs a learning path from atomic knowledge to reasoning chains by dynamically deriving two complementary curricula from disagreements in reasoning pathways. When a student and teacher produce conflicting results, DGRC directs the teacher to perform a diagnostic analysis: it analyzes both reasoning paths to formulate atomic queries that target the specific points of divergence, and then self-answers these queries to create high-confidence atomic question-answer pairs. These pairs then serve a dual purpose: (1) providing an atomic curriculum to rectify the student's knowledge gaps, and (2) serving as factual criteria to filter the teacher's original reasoning chains, yielding a verified CoT curriculum that teaches the student how to integrate atomic knowledge into complete reasoning paths. Experiments across the medical and legal domains on student models of various sizes demonstrate the effectiveness of our DGRC framework. Notably, our method achieves a 7.76% relative improvement for the 1.5B student model in the medical domain over strong unlabeled baseline.
Authors: Ji\v{r}\'i N\v{e}me\v{c}ek, Mark Kozdoba, Illia Kryvoviaz, Tom\'a\v{s} Pevn\'y, Jakub Mare\v{c}ek
Abstract: The deployment of Artificial Intelligence in high-risk domains, such as finance and healthcare, necessitates models that are both fair and transparent. While regulatory frameworks, including the EU's AI Act, mandate bias mitigation, they are deliberately vague about the definition of bias. In line with existing research, we argue that true fairness requires addressing bias at the intersections of protected groups. We propose a unified framework that leverages Mixed-Integer Optimization (MIO) to train intersectionally fair and intrinsically interpretable classifiers. We prove the equivalence of two measures of intersectional fairness (MSD and SPSF) in detecting the most unfair subgroup and empirically demonstrate that our MIO-based algorithm improves performance in finding bias. We train high-performing, interpretable classifiers that bound intersectional bias below an acceptable threshold, offering a robust solution for regulated industries and beyond.
Authors: Yichao Cai, Zhen Zhang, Yuhang Liu, Javen Qinfeng Shi
Abstract: While InfoNCE powers modern contrastive learning, its geometric mechanisms remain under-characterized beyond the canonical alignment--uniformity decomposition. We present a measure-theoretic framework that models learning as the evolution of representation measures on a fixed embedding manifold. By establishing value and gradient consistency in the large-batch limit, we bridge the stochastic objective to explicit deterministic energy landscapes, uncovering a fundamental geometric bifurcation between the unimodal and multimodal regimes. In the unimodal setting, the intrinsic landscape is strictly convex with a unique Gibbs equilibrium; here, entropy acts merely as a tie-breaker, clarifying "uniformity" as a constrained expansion within the alignment basin. In contrast, the symmetric multimodal objective contains a persistent negative symmetric divergence term that remains even after kernel sharpening. We show that this term induces barrier-driven co-adaptation, enforcing a population-level modality gap as a structural geometric necessity rather than an initialization artifact. Our results shift the analytical lens from pointwise discrimination to population geometry, offering a principled basis for diagnosing and controlling distributional misalignment.
Authors: Runyu Peng, Yunhua Zhou, Demin Song, Kai Lv, Bo Wang, Qipeng Guo, Xipeng Qiu
Abstract: In large language models built upon the Transformer architecture, recent studies have shown that inter-head interaction can enhance attention performance. Motivated by this, we propose Multi-head Explicit Attention (MEA), a simple yet effective attention variant that explicitly models cross-head interaction. MEA consists of two key components: a Head-level Linear Composition (HLC) module that separately applies learnable linear combinations to the key and value vectors across heads, thereby enabling rich inter-head communication; and a head-level Group Normalization layer that aligns the statistical properties of the recombined heads. MEA shows strong robustness in pretraining, which allows the use of larger learning rates that lead to faster convergence, ultimately resulting in lower validation loss and improved performance across a range of tasks. Furthermore, we explore the parameter efficiency of MEA by reducing the number of attention heads and leveraging HLC to reconstruct them using low-rank "virtual heads". This enables a practical key-value cache compression strategy that reduces KV-cache memory usage by 50% with negligible performance loss on knowledge-intensive and scientific reasoning tasks, and only a 3.59% accuracy drop for Olympiad-level mathematical benchmarks.
Authors: Manuel Wendl, Yarden As, Manish Prajapat, Anton Pollak, Stelian Coros, Andreas Krause
Abstract: Safe exploration is a key requirement for reinforcement learning (RL) agents to learn and adapt online, beyond controlled (e.g. simulated) environments. In this work, we tackle this challenge by utilizing suboptimal yet conservative policies (e.g., obtained from offline data or simulators) as priors. Our approach, SOOPER, uses probabilistic dynamics models to optimistically explore, yet pessimistically fall back to the conservative policy prior if needed. We prove that SOOPER guarantees safety throughout learning, and establish convergence to an optimal policy by bounding its cumulative regret. Extensive experiments on key safe RL benchmarks and real-world hardware demonstrate that SOOPER is scalable, outperforms the state-of-the-art and validate our theoretical guarantees in practice.
Authors: Zhizheng Jiang, Kang Zhao, Weikai Xu, Xinkui Lin, Wei Liu, Jian Luan, Shuo Shang, Peng Han
Abstract: Large reasoning models (LRMs) aim to solve diverse and complex problems through structured reasoning. Recent advances in group-based policy optimization methods have shown promise in enabling stable advantage estimation without reliance on process-level annotations. However, these methods rely on advantage gaps induced by high-quality samples within the same batch, which makes the training process fragile and inefficient when intra-group advantages collapse under challenging tasks. To address these problems, we propose a reinforcement learning mechanism named \emph{\textbf{R^3}} that along three directions: (1) a \emph{cross-context \underline{\textbf{R}}eplay} strategy that maintains the intra-group advantage by recalling valuable examples from historical trajectories of the same query, (2) an \emph{in-context self-\underline{\textbf{R}}eflection} mechanism enabling models to refine outputs by leveraging past failures, and (3) a \emph{structural entropy \underline{\textbf{R}}anking reward}, which assigns relative rewards to truncated or failed samples by ranking responses based on token-level entropy patterns, capturing both local exploration and global stability. We implement our method on Deepseek-R1-Distill-Qwen-1.5B and train it on the DeepscaleR-40k in the math domain. Experiments demonstrate our method achieves SoTA performance on several math benchmarks, representing significant improvements and fewer reasoning tokens over the base models. Code and model will be released.
Authors: Tongxi Wang, Zhuoyang Xia, Xinran Chen, Shan Liu
Abstract: Real-world reinforcement learning often faces environment drift, but most existing methods rely on static entropy coefficients/target entropy, causing over-exploration during stable periods and under-exploration after drift (thus slow recovery), and leaving unanswered the principled question of how exploration intensity should scale with drift magnitude. We prove that entropy scheduling under non-stationarity can be reduced to a one-dimensional, round-by-round trade-off, faster tracking of the optimal solution after drift vs. avoiding gratuitous randomness when the environment is stable, so exploration strength can be driven by measurable online drift signals. Building on this, we propose AES (Adaptive Entropy Scheduling), which adaptively adjusts the entropy coefficient/temperature online using observable drift proxies during training, requiring almost no structural changes and incurring minimal overhead. Across 4 algorithm variants, 12 tasks, and 4 drift modes, AES significantly reduces the fraction of performance degradation caused by drift and accelerates recovery after abrupt changes.
Authors: Luis Amorim, Moises Santos, Paulo J. Azevedo, Carlos Soares, Vitor Cerqueira
Abstract: Data augmentation is a crucial tool in time series forecasting, especially for deep learning architectures that require a large training sample size to generalize effectively. However, extensive datasets are not always available in real-world scenarios. Although many data augmentation methods exist, their limitations include the use of transformations that do not adequately preserve data properties. This paper introduces Grasynda, a novel graph-based approach for synthetic time series generation that: (1) converts univariate time series into a network structure using a graph representation, where each state is a node and each transition is represented as a directed edge; and (2) encodes their temporal dynamics in a transition probability matrix. We performed an extensive evaluation of Grasynda as a data augmentation method for time series forecasting. We use three neural network variations on six benchmark datasets. The results indicate that Grasynda consistently outperforms other time series data augmentation methods, including ones used in state-of-the-art time series foundation models. The method and all experiments are publicly available.
Authors: Waris Gill, Ahmad Humayun, Ali Anwar, Muhammad Ali Gulzar
Abstract: Federated Learning (FL) enables collaborative training of Large Language Models (LLMs) across distributed data sources while preserving privacy. However, when federated LLMs are deployed in critical applications, it remains unclear which client(s) contributed to specific generated responses, hindering debugging, malicious client identification, fair reward allocation, and trust verification. We present ProToken, a novel Provenance methodology for Token-level attribution in federated LLMs that addresses client attribution during autoregressive text generation while maintaining FL privacy constraints. ProToken leverages two key insights to enable provenance at each token: (1) transformer architectures concentrate task-specific signals in later blocks, enabling strategic layer selection for computational tractability, and (2) gradient-based relevance weighting filters out irrelevant neural activations, focusing attribution on neurons that directly influence token generation. We evaluate ProToken across 16 configurations spanning four LLM architectures (Gemma, Llama, Qwen, SmolLM) and four domains (medical, financial, mathematical, coding). ProToken achieves 98% average attribution accuracy in correctly localizing responsible client(s), and maintains high accuracy when the number of clients are scaled, validating its practical viability for real-world deployment settings.
Authors: Dominic Weisser, Chlo\'e Hashimoto-Cullen, Benjamin Guedj
Abstract: Ambitious decarbonisation targets are catalysing growth in orders of new offshore wind farms. For these newly commissioned plants to run, accurate power forecasts are needed from the onset. These allow grid stability, good reserve management and efficient energy trading. Despite machine learning models having strong performances, they tend to require large volumes of site-specific data that new farms do not yet have. To overcome this data scarcity, we propose a novel transfer learning framework that clusters power output according to covariate meteorological features. Rather than training a single, general-purpose model, we thus forecast with an ensemble of expert models, each trained on a cluster. As these pre-trained models each specialise in a distinct weather pattern, they adapt efficiently to new sites and capture transferable, climate-dependent dynamics. Through the expert models' built-in calibration to seasonal and meteorological variability, we remove the industry-standard requirement of local measurements over a year. Our contributions are two-fold - we propose this novel framework and comprehensively evaluate it on eight offshore wind farms, achieving accurate cross-domain forecasting with under five months of site-specific data. Our experiments achieve a MAE of 3.52\%, providing empirical verification that reliable forecasts do not require a full annual cycle. Beyond power forecasting, this climate-aware transfer learning method opens new opportunities for offshore wind applications such as early-stage wind resource assessment, where reducing data requirements can significantly accelerate project development whilst effectively mitigating its inherent risks.
Authors: Hongyaoxing Gu, Lijuan Hu, Liye Yu, Haowei Li, Fangfang Liu
Abstract: Post-training quantization (PTQ) enables effective model compression while preserving relatively high accuracy. Current weight-only PTQ methods primarily focus on the challenging sub-3-bit regime, where approaches often suffer significant accuracy degradation, typically requiring fine-tuning to achieve competitive performance. In this work, we revisit the fundamental characteristics of weight quantization and analyze the challenges in quantizing the residual matrix under low-rank approximation. We propose LoPRo, a novel fine-tuning-free PTQ algorithm that enhances residual matrix quantization by applying block-wise permutation and Walsh-Hadamard transformations to rotate columns of similar importance, while explicitly preserving the quantization accuracy of the most salient column blocks. Furthermore, we introduce a mixed-precision fast low-rank decomposition based on rank-1 sketch (R1SVD) to further minimize quantization costs. Experiments demonstrate that LoPRo outperforms existing fine-tuning-free PTQ methods at both 2-bit and 3-bit quantization, achieving accuracy comparable to fine-tuning baselines. Specifically, LoPRo achieves state-of-the-art quantization accuracy on LLaMA-2 and LLaMA-3 series models while delivering up to a 4$\times$ speedup. In the MoE model Mixtral-8x7B, LoPRo completes quantization within 2.5 hours, simultaneously reducing perplexity by 0.4$\downarrow$ and improving accuracy by 8\%$\uparrow$. Moreover, compared to other low-rank quantization methods, LoPRo achieves superior accuracy with a significantly lower rank, while maintaining high inference efficiency and minimal additional latency.
Authors: Jiajie Su, Haoyuan Wang, Xiaohua Feng, Yunshan Ma, Xiaobo Xia, Yuyuan Li, Xiaolin Zheng, Jianmao Xiao, Chaochao Chen
Abstract: Knowledge editing emerges as a crucial technique for efficiently correcting incorrect or outdated knowledge in large language models (LLM). Existing editing methods for unimodal LLM rely on a rigid parameter-to-output mapping, which causes causal-underfit and causal-overfit in cascaded reasoning for Multimodal LLM (MLLM). In this paper, we reformulate MLLM editing as an out-of-distribution (OOD) generalization problem, where the goal is to discern semantic shift with factual shift and thus achieve robust editing among diverse cross-modal prompting. The key challenge of this OOD problem lies in identifying invariant causal trajectories that generalize accurately while suppressing spurious correlations. To address it, we propose ODEdit, a plug-and-play invariant learning based framework that optimizes the tripartite OOD risk objective to simultaneously enhance editing reliability, locality, and generality.We further introduce an edit trajectory invariant learning method, which integrates a total variation penalty into the risk minimization objective to stabilize edit trajectories against environmental variations. Theoretical analysis and extensive experiments demonstrate the effectiveness of ODEdit.
Authors: Yunyue Wei, Chenhui Zuo, Yanan Sui
Abstract: Controlling high-dimensional systems in biological and robotic applications is challenging due to expansive state-action spaces, where effective exploration is critical. Commonly used exploration strategies in reinforcement learning are largely undirected with sharp degradation as action dimensionality grows. Many existing methods resort to dimensionality reduction, which constrains policy expressiveness and forfeits system flexibility. We introduce Q-guided Flow Exploration (Qflex), a scalable reinforcement learning method that conducts exploration directly in the native high-dimensional action space. During training, Qflex traverses actions from a learnable source distribution along a probability flow induced by the learned value function, aligning exploration with task-relevant gradients rather than isotropic noise. Our proposed method substantially outperforms representative online reinforcement learning baselines across diverse high-dimensional continuous-control benchmarks. Qflex also successfully controls a full-body human musculoskeletal model to perform agile, complex movements, demonstrating superior scalability and sample efficiency in very high-dimensional settings. Our results indicate that value-guided flows offer a principled and practical route to exploration at scale.
Authors: Kaifeng Zhang, Kai Ming Ting, Tianrun Liang, Qiuran Zhao
Abstract: We uncover that current objective-based Divisive Hierarchical Clustering (DHC) methods produce a dendrogram that does not have three desired properties i.e., no unwarranted splitting, group similar clusters into a same subset, ground-truth correspondence. This shortcoming has their root cause in using a set-oriented bisecting assessment criterion. We show that this shortcoming can be addressed by using a distributional kernel, instead of the set-oriented criterion; and the resultant clusters achieve a new distribution-oriented objective to maximize the total similarity of all clusters (TSC). Our theoretical analysis shows that the resultant dendrogram guarantees a lower bound of TSC. The empirical evaluation shows the effectiveness of our proposed method on artificial and Spatial Transcriptomics (bioinformatics) datasets. Our proposed method successfully creates a dendrogram that is consistent with the biological regions in a Spatial Transcriptomics dataset, whereas other contenders fail.
Authors: Gong Gao, Weidong Zhao, Xianhui Liu, Ning Jia
Abstract: Existing value-based online reinforcement learning (RL) algorithms suffer from slow policy exploitation due to ineffective exploration and delayed policy updates. To address these challenges, we propose an algorithm called Instant Retrospect Action (IRA). Specifically, we propose Q-Representation Discrepancy Evolution (RDE) to facilitate Q-network representation learning, enabling discriminative representations for neighboring state-action pairs. In addition, we adopt an explicit method to policy constraints by enabling Greedy Action Guidance (GAG). This is achieved through backtracking historical actions, which effectively enhances the policy update process. Our proposed method relies on providing the learning algorithm with accurate $k$-nearest-neighbor action value estimates and learning to design a fast-adaptable policy through policy constraints. We further propose the Instant Policy Update (IPU) mechanism, which enhances policy exploitation by systematically increasing the frequency of policy updates. We further discover that the early-stage training conservatism of the IRA method can alleviate the overestimation bias problem in value-based RL. Experimental results show that IRA can significantly improve the learning efficiency and final performance of online RL algorithms on eight MuJoCo continuous control tasks.
Authors: Hongxu Chen, Ke Wei, Xiaoming Yuan, Luo Luo
Abstract: The empirical evidence indicates that stochastic optimization with heavy-tailed gradient noise is more appropriate to characterize the training of machine learning models than that with standard bounded gradient variance noise. Most existing works on this phenomenon focus on the convergence of optimization errors, while the analysis for generalization bounds under the heavy-tailed gradient noise remains limited. In this paper, we develop a general framework for establishing generalization bounds under heavy-tailed noise. Specifically, we introduce a truncation argument to achieve the generalization error bound based on the algorithmic stability under the assumption of bounded $p$th centered moment with $p\in(1,2]$. Building on this framework, we further provide the stability and generalization analysis for several popular stochastic algorithms under heavy-tailed noise, including clipped and normalized stochastic gradient descent, as well as their mini-batch and momentum variants.
Authors: Shuyue Wei, Wantong Chen, Tongyu Wei, Chen Gong, Yongxin Tong, Lizhen Cui
Abstract: Federated graph learning (FGL) has recently emerged as a promising privacy-preserving paradigm that enables distributed graph learning across multiple data owners. A critical privacy concern in federated learning is whether an adversary can recover raw data from shared gradients, a vulnerability known as deep leakage from gradients (DLG). However, most prior studies on the DLG problem focused on image or text data, and it remains an open question whether graphs can be effectively recovered, particularly when the graph structure and node features are uniquely entangled in GNNs. In this work, we first theoretically analyze the components in FGL and derive a crucial insight: once the graph structure is recovered, node features can be obtained through a closed-form recursive rule. Building on this analysis, we propose GraphDLG, a novel approach to recover raw training graphs from shared gradients in FGL, which can utilize randomly generated graphs or client-side training graphs as auxiliaries to enhance recovery. Extensive experiments demonstrate that GraphDLG outperforms existing solutions by successfully decoupling the graph structure and node features, achieving improvements of over 5.46% (by MSE) for node feature reconstruction and over 25.04% (by AUC) for graph structure reconstruction.
Authors: Yunwei Ren, Yatin Dandi, Florent Krzakala, Jason D. Lee
Abstract: The empirical success of deep learning is often attributed to deep networks' ability to exploit hierarchical structure in data, constructing increasingly complex features across layers. Yet despite substantial progress in deep learning theory, most optimization results sill focus on networks with only two or three layers, leaving the theoretical understanding of hierarchical learning in genuinely deep models limited. This leads to a natural question: can we prove that deep networks, trained by gradient-based methods, can efficiently exploit hierarchical structure? In this work, we consider Random Hierarchy Models -- a hierarchical context-free grammar introduced by arXiv:2307.02129 and conjectured to separate deep and shallow networks. We prove that, under mild conditions, a deep convolutional network can be efficiently trained to learn this function class. Our proof builds on a general observation: if intermediate layers can receive clean signal from the labels and the relevant features are weakly identifiable, then layerwise training each individual layer suffices to hierarchically learn the target function.
Authors: Allyson Hahn, Krishnan Raghavan
Abstract: Continual learning is a challenge for models with static architecture, as they fail to adapt to when data distributions evolve across tasks. We introduce a mathematical framework that jointly models architecture and weights in a Sobolev space, enabling a rigorous investigation into the role of neural network architecture in continual learning and its effect on the forgetting loss. We derive necessary conditions for the continual learning solution and prove that learning only model weights is insufficient to mitigate catastrophic forgetting under distribution shifts. Consequently, we prove that by learning the architecture and weights simultaneously at each task, we can reduce catastrophic forgetting. To learn weights and architecture simultaneously, we formulate continual learning as a bilevel optimization problem: the upper level selects an optimal architecture for a given task, while the lower level computes optimal weights via dynamic programming over all tasks. To solve the upper level problem, we introduce a derivative-free direct search algorithm to determine the optimal architecture. Once found, we must transfer knowledge from the current architecture to the optimal one. However, the optimal architecture will result in a weights parameter space different from the current architecture (i.e., dimensions of weights matrices will not match). To bridge the dimensionality gap, we develop a low-rank transfer mechanism to map knowledge across architectures of mismatched dimensions. Empirical studies across regression and classification problems, including feedforward, convolutional, and graph neural networks, demonstrate that learning the optimal architecture and weights simultaneously yields substantially improved performance (up to two orders of magnitude), reduced forgetting, and enhanced robustness to noise compared with static architecture approaches.
Authors: Sixing Tan, Xianmin Liu
Abstract: Federated Continual Learning (FCL) leverages inter-client collaboration to balance new knowledge acquisition and prior knowledge retention in non-stationary data. However, existing batch-based FCL methods lack adaptability to streaming scenarios featuring category overlap between old and new data and absent task identifiers, leading to indistinguishability of old and new knowledge, uncertain task assignments for samples, and knowledge confusion.To address this, we propose streaming federated continual learning setting: per federated learning (FL) round, clients process streaming data with disjoint samples and potentially overlapping categories without task identifiers, necessitating sustained inference capability for all prior categories after each FL round.Next, we introduce FedKACE: 1) an adaptive inference model switching mechanism that enables unidirectional switching from local model to global model to achieve a trade-off between personalization and generalization; 2) a adaptive gradient-balanced replay scheme that reconciles new knowledge learning and old knowledge retention under overlapping-class scenarios; 3) a kernel spectral boundary buffer maintenance that preserves high-information and high-boundary-influence samples to optimize cross-round knowledge retention. Experiments across multiple scenarios and regret analysis demonstrate the effectiveness of FedKACE.
Authors: Mingyue Xu, Gal Vardi, Itay Safran
Abstract: We study grokking, the onset of generalization long after overfitting, in a classical ridge regression setting. We prove end-to-end grokking results for learning over-parameterized linear regression models using gradient descent with weight decay. Specifically, we prove that the following stages occur: (i) the model overfits the training data early during training; (ii) poor generalization persists long after overfitting has manifested; and (iii) the generalization error eventually becomes arbitrarily small. Moreover, we show, both theoretically and empirically, that grokking can be amplified or eliminated in a principled manner through proper hyperparameter tuning. To the best of our knowledge, these are the first rigorous quantitative bounds on the generalization delay (which we refer to as the "grokking time") in terms of training hyperparameters. Lastly, going beyond the linear setting, we empirically demonstrate that our quantitative bounds also capture the behavior of grokking on non-linear neural networks. Our results suggest that grokking is not an inherent failure mode of deep learning, but rather a consequence of specific training conditions, and thus does not require fundamental changes to the model architecture or learning algorithm to avoid.
Authors: Ganesh Sundaram, Jonas Ulmen, Daniel G\"orges
Abstract: The transition from monolithic to multi-component neural architectures in advanced neural network controllers poses substantial challenges due to the high computational complexity of the latter. Conventional model compression techniques for complexity reduction, such as structured pruning based on norm-based metrics to estimate the relative importance of distinct parameter groups, often fail to capture functional significance. This paper introduces a component-aware pruning framework that utilizes gradient information to compute three distinct importance metrics during training: Gradient Accumulation, Fisher Information, and Bayesian Uncertainty. Experimental results with an autoencoder and a TD-MPC agent demonstrate that the proposed framework reveals critical structural dependencies and dynamic shifts in importance that static heuristics often miss, supporting more informed compression decisions.
Authors: Octavio Pappalardo
Abstract: Unsupervised pre-training can equip reinforcement learning agents with prior knowledge and accelerate learning in downstream tasks. A promising direction, grounded in human development, investigates agents that learn by setting and pursuing their own goals. The core challenge lies in how to effectively generate, select, and learn from such goals. Our focus is on broad distributions of downstream tasks where solving every task zero-shot is infeasible. Such settings naturally arise when the target tasks lie outside of the pre-training distribution or when their identities are unknown to the agent. In this work, we (i) optimize for efficient multi-episode exploration and adaptation within a meta-learning framework, and (ii) guide the training curriculum with evolving estimates of the agent's post-adaptation performance. We present ULEE, an unsupervised meta-learning method that combines an in-context learner with an adversarial goal-generation strategy that maintains training at the frontier of the agent's capabilities. On XLand-MiniGrid benchmarks, ULEE pre-training yields improved exploration and adaptation abilities that generalize to novel objectives, environment dynamics, and map structures. The resulting policy attains improved zero-shot and few-shot performance, and provides a strong initialization for longer fine-tuning processes. It outperforms learning from scratch, DIAYN pre-training, and alternative curricula.
Authors: Kazuaki Tanaka, Kohei Yatabe
Abstract: The numerical solution of differential equations using neural networks has become a central topic in scientific computing, with Physics-Informed Neural Networks (PINNs) emerging as a powerful paradigm for both forward and inverse problems. However, unlike classical numerical methods that offer established convergence guarantees, neural network-based approximations typically lack rigorous error bounds. Furthermore, the non-deterministic nature of their optimization makes it difficult to mathematically certify their accuracy. To address these challenges, we propose a "Learn and Verify" framework that provides computable, mathematically rigorous error bounds for the solutions of differential equations. By combining a novel Doubly Smoothed Maximum (DSM) loss for training with interval arithmetic for verification, we compute rigorous a posteriori error bounds as machine-verifiable proofs. Numerical experiments on nonlinear Ordinary Differential Equations (ODEs), including problems with time-varying coefficients and finite-time blow-up, demonstrate that the proposed framework successfully constructs rigorous enclosures of the true solutions, establishing a foundation for trustworthy scientific machine learning.
Authors: Michael Y. Hu, Jane Pan, Ayush Rajesh Jhaveri, Nicholas Lourie, Kyunghyun Cho
Abstract: Neural scaling laws predict how language model performance improves with increased compute. While aggregate metrics like validation loss can follow smooth power-law curves, individual downstream tasks exhibit diverse scaling behaviors: some improve monotonically, others plateau, and some even degrade with scale. We argue that predicting downstream performance from validation perplexity suffers from two limitations: averaging token-level losses obscures signal, and no simple parametric family can capture the full spectrum of scaling behaviors. To address this, we propose Neural Neural Scaling Laws (NeuNeu), a neural network that frames scaling law prediction as time-series extrapolation. NeuNeu combines temporal context from observed accuracy trajectories with token-level validation losses, learning to predict future performance without assuming any bottleneck or functional form. Trained entirely on open-source model checkpoints from HuggingFace, NeuNeu achieves 2.04% mean absolute error in predicting model accuracy on 66 downstream tasks -- a 38% reduction compared to logistic scaling laws (3.29% MAE). Furthermore, NeuNeu generalizes zero-shot to unseen model families, parameter counts, and downstream tasks. Our work suggests that predicting downstream scaling laws directly from data outperforms parametric alternatives.
Authors: Padmaksha Roy, Lamine Mili, Almuatazbellah Boker
Abstract: In this paper, we address the problem of class-generalizable anomaly detection, where the objective is to develop a unified model by focusing our learning on the available normal data and a small amount of anomaly data in order to detect the completely unseen anomalies, also referred to as the out-of-distribution (OOD) classes. Adding to this challenge is the fact that the anomaly data is rare and costly to label. To achieve this, we propose a multidirectional meta-learning algorithm -- at the inner level, the model aims to learn the manifold of the normal data (representation); at the outer level, the model is meta-tuned with a few anomaly samples to maximize the softmax confidence margin between the normal and anomaly samples (decision surface calibration), treating normals as in-distribution (ID) and anomalies as out-of-distribution (OOD). By iteratively repeating this process over multiple episodes of predominantly normal and a small number of anomaly samples, we realize a multidirectional meta-learning framework. This two-level optimization, enhanced by multidirectional training, enables stronger generalization to unseen anomaly classes.
Authors: Yuqing Kong, Mingyu Song, Yizhou Wang, Yifan Wu
Abstract: Villalobos et al. [2024] predict that publicly available human text will be exhausted within the next decade. Thus, improving models without access to ground-truth labels becomes increasingly important. We propose a label-free post-processing framework that improves a strong but miscalibrated model using a weaker yet better-calibrated reference. Our framework guarantees a strict performance improvement under any proper loss. Our approach is based on a characterization of when strict improvement is possible: when the strong and reference models are not mutually calibrated. We formalize this condition, connect it to arbitrage and no-trade results from economics, and develop an efficient Bregman projection algorithm that guarantees worst-case loss reduction without labels. Experiments on representative LLMs across varying scales demonstrate that our label-free method significantly reduces proper losses and calibration errors, achieving performance competitive with supervised baselines.
Authors: Tareq Si Salem
Abstract: We investigate the challenging problem of adversarial multi-armed bandits operating under time-varying constraints, a scenario motivated by numerous real-world applications. To address this complex setting, we propose a novel primal-dual algorithm that extends online mirror descent through the incorporation of suitable gradient estimators and effective constraint handling. We provide theoretical guarantees establishing sublinear dynamic regret and sublinear constraint violation for our proposed policy. Our algorithm achieves state-of-the-art performance in terms of both regret and constraint violation. Empirical evaluations demonstrate the superiority of our approach.
Authors: Yiying Sheng, Wenhao Ding, Dylan Roi, Leonard Leong Litt Yeo, Hwa Liang Leo, Choon Hwai Yap
Abstract: Extensive studies suggested that fluid mechanical markers of intracranial aneurysms (IAs) derived from Computational Fluid Dynamics (CFD) can indicate disease progression risks, but to date this has not been translated clinically. This is because CFD requires specialized expertise and is time-consuming and low throughput, making it difficult to support clinical trials. A deep learning model that maps IA morphology to biomechanical markers can address this, enabling physicians to obtain these markers in real time without performing CFD. Here, we show that a Graph Transformer model that incorporates temporal information, which is supervised by large CFD data, can accurately predict Wall Shear Stress (WSS) across the cardiac cycle from IA surface meshes. The model effectively captures the temporal variations of the WSS pattern, achieving a Structural Similarity Index (SSIM) of up to 0.981 and a maximum-based relative L2 error of 2.8%. Ablation studies and SOTA comparison confirmed its optimality. Further, as pulsatile CFD data is computationally expensive to generate and sample sizes are limited, we engaged a strategy of injecting a large amount of steady-state CFD data, which are extremely low-cost to generate, as augmentation. This approach enhances network performance substantially when pulsatile CFD data sample size is small. Our study provides a proof of concept that temporal sequences cardiovascular fluid mechanical parameters can be computed in real time using a deep learning model from the geometric mesh, and this is achievable even with small pulsatile CFD sample size. Our approach is likely applicable to other cardiovascular scenarios.
Authors: Chen Chen, Lai Wei
Abstract: Large language model (LLM) scaling is hitting a wall. Widening models yields diminishing returns, and extending context length does not improve fundamental expressivity. In contrast, depth scaling offers theoretically superior expressivity, yet current Transformer architectures struggle to train reliably at extreme depths. We revisit the Post-LayerNorm (Post-LN) formulation, whose instability at scale caused its replacement by Pre-LN in modern LLMs. We show that the central failure mode of Post-LN arises from the ResNet-style residual pathway, which introduces gradient vanishing in deep networks. We present Keel, a Post-LN Transformer that replaces this residual path with a Highway-style connection. This modification preserves the gradient flow through the residual branch, preventing signal vanishing from the top layers to the bottom. Unlike prior methods, Keel enables stable training at extreme depths without requiring specialized initialization or complex optimization tricks. Keel trains robustly at depths exceeding 1000 layers and consistently improves perplexity and depth-scaling characteristics over Pre-LN. These findings indicate that Post-LN, when paired with a Highway-style connection, provides a simple and effective foundation for building deeply scalable LLMs, opening the possibility for future infinite-depth architectures.
Authors: Idan Shenfeld, Mehul Damani, Jonas H\"ubotter, Pulkit Agrawal
Abstract: Continual learning, enabling models to acquire new skills and knowledge without degrading existing capabilities, remains a fundamental challenge for foundation models. While on-policy reinforcement learning can reduce forgetting, it requires explicit reward functions that are often unavailable. Learning from expert demonstrations, the primary alternative, is dominated by supervised fine-tuning (SFT), which is inherently off-policy. We introduce Self-Distillation Fine-Tuning (SDFT), a simple method that enables on-policy learning directly from demonstrations. SDFT leverages in-context learning by using a demonstration-conditioned model as its own teacher, generating on-policy training signals that preserve prior capabilities while acquiring new skills. Across skill learning and knowledge acquisition tasks, SDFT consistently outperforms SFT, achieving higher new-task accuracy while substantially reducing catastrophic forgetting. In sequential learning experiments, SDFT enables a single model to accumulate multiple skills over time without performance regression, establishing on-policy distillation as a practical path to continual learning from demonstrations.
Authors: Junyu Liu
Abstract: In this paper we propose that artificial neural network, the basis of machine learning, is useful to generate the inflationary landscape from a cosmological point of view. Traditional numerical simulations of a global cosmic landscape typically need an exponential complexity when the number of fields is large. However, a basic application of artificial neural network could solve the problem based on the universal approximation theorem of the multilayer perceptron. A toy model in inflation with multiple light fields is investigated numerically as an example of such an application.
Authors: Yilun Zhang, Zheng Tang, Hexiang Sun, Yufeng Shi
Abstract: Option pricing in real markets faces fundamental challenges. The Black--Scholes--Merton (BSM) model assumes constant volatility and uses a linear generator $g(t,x,y,z)=-ry$, while lacking explicit behavioral factors, resulting in systematic departures from observed dynamics. This paper extends the BSM model by learning a nonlinear generator within a deep Forward--Backward Stochastic Differential Equation (FBSDE) framework. We propose a dual-network architecture where the value network $u_\theta$ learns option prices and the generator network $g_\phi$ characterizes the pricing mechanism, with the hedging strategy $Z_t=\sigma_t X_t \nabla_x u_\theta$ obtained via automatic differentiation. The framework adopts forward recursion from a learnable initial condition $Y_0=u_\theta(0,\cdot)$, naturally accommodating volatility trajectory and sentiment features. Empirical results on CSI 300 index options show that our method reduces Mean Absolute Error (MAE) by 32.2\% and Mean Absolute Percentage Error (MAPE) by 35.3\% compared with BSM. Interpretability analysis indicates that architectural improvements are effective across all option types, while the information advantage is asymmetric between calls and puts. Specifically, call option improvements are primarily driven by sentiment features, whereas put options show more balanced contributions from volatility trajectory and sentiment features. This finding aligns with economic intuition regarding option pricing mechanisms.
Authors: Jingsong Xia
Abstract: Background: Coronary angiography (CAG) is the cornerstone imaging modality for evaluating coronary artery stenosis and guiding interventional decision-making. However, interpretation based on single-frame angiographic images remains highly operator-dependent, and conventional deep learning models still face challenges in modeling complex vascular morphology and fine-grained texture patterns.Methods: We propose a Lightweight Quantum-Enhanced ResNet (LQER) for binary classification of coronary angiography images. A pretrained ResNet18 is employed as a classical feature extractor, while a parameterized quantum circuit (PQC) is introduced at the high-level semantic feature space for quantum feature enhancement. The quantum module utilizes data re-uploading and entanglement structures, followed by residual fusion with classical features, enabling end-to-end hybrid optimization with a strictly controlled number of qubits.Results: On an independent test set, the proposed LQER outperformed the classical ResNet18 baseline in accuracy, AUC, and F1-score, achieving a test accuracy exceeding 90%. The results demonstrate that lightweight quantum feature enhancement improves discrimination of positive lesions, particularly under class-imbalanced conditions.Conclusion: This study validates a practical hybrid quantum--classical learning paradigm for coronary angiography analysis, providing a feasible pathway for deploying quantum machine learning in medical imaging applications.
Authors: Haimo Fang, Kevin Tan, Jonathan Pipping, Giles Hooker
Abstract: Explainable boosting machines (EBMs) are popular "glass-box" models that learn a set of univariate functions using boosting trees. These achieve explainability through visualizations of each feature's effect. However, unlike linear model coefficients, uncertainty quantification for the learned univariate functions requires computationally intensive bootstrapping, making it hard to know which features truly matter. We provide an alternative using recent advances in statistical inference for gradient boosting, deriving methods for statistical inference as well as end-to-end theoretical guarantees. Using a moving average instead of a sum of trees (Boulevard regularization) allows the boosting process to converge to a feature-wise kernel ridge regression. This produces asymptotically normal predictions that achieve the minimax-optimal mean squared error for fitting Lipschitz GAMs with $p$ features at rate $O(pn^{-2/3})$, successfully avoiding the curse of dimensionality. We then construct prediction intervals for the response and confidence intervals for each learned univariate function with a runtime independent of the number of datapoints, enabling further explainability within EBMs.
Authors: Qusai Khaled, Bahjat Mallak, Uzay Kaymak, Laura Genga
Abstract: Wastewater treatment plants consume 1-3% of global electricity, making accurate energy forecasting critical for operational optimization and sustainability. While machine learning models provide point predictions, they lack explainable uncertainty quantification essential for risk-aware decision-making in safety-critical infrastructure. This study develops an Interval Type-2 Adaptive Neuro-Fuzzy Inference System (IT2-ANFIS) that generates interpretable prediction intervals through fuzzy rule structures. Unlike black-box probabilistic methods, the proposed framework decomposes uncertainty across three levels: feature-level, footprint of uncertainty identify which variables introduce ambiguity, rule-level analysis reveals confidence in local models, and instance-level intervals quantify overall prediction uncertainty. Validated on Melbourne Water's Eastern Treatment Plant dataset, IT2-ANFIS achieves comparable predictive performance to first order ANFIS with substantially reduced variance across training runs, while providing explainable uncertainty estimates that link prediction confidence directly to operational conditions and input variables.
Authors: Haim Zisman, Uri Shaham
Abstract: As generative models continue to evolve, detecting AI-generated images remains a critical challenge. While effective detection methods exist, they often lack formal interpretability and may rely on implicit assumptions about fake content, potentially limiting robustness to distributional shifts. In this work, we introduce a rigorous, statistically grounded framework for fake image detection that focuses on producing a probability score interpretable with respect to the real-image population. Our method leverages the strengths of multiple existing detectors by combining training-free statistics. We compute p-values over a range of test statistics and aggregate them using classical statistical ensembling to assess alignment with the unified real-image distribution. This framework is generic, flexible, and training-free, making it well-suited for robust fake image detection across diverse and evolving settings.
Authors: Hwanwoo Kim, Eric Laber
Abstract: Q-learning and SARSA are foundational reinforcement learning algorithms whose practical success depends critically on step-size calibration. Step-sizes that are too large can cause numerical instability, while step-sizes that are too small can lead to slow progress. We propose implicit variants of Q-learning and SARSA that reformulate their iterative updates as fixed-point equations. This yields an adaptive step-size adjustment that scales inversely with feature norms, providing automatic regularization without manual tuning. Our non-asymptotic analyses demonstrate that implicit methods maintain stability over significantly broader step-size ranges. Under favorable conditions, it permits arbitrarily large step-sizes while achieving comparable convergence rates. Empirical validation across benchmark environments spanning discrete and continuous state spaces shows that implicit Q-learning and SARSA exhibit substantially reduced sensitivity to step-size selection, achieving stable performance with step-sizes that would cause standard methods to fail.
Authors: Marouane El Hizabri, Abdelfattah Bezzaz, Ismail Hayoukane, Youssef Taki
Abstract: Speech Emotion Recognition systems often use static features like Mel-Frequency Cepstral Coefficients (MFCCs), Zero Crossing Rate (ZCR), and Root Mean Square Energy (RMSE). Because of this, they can misclassify emotions when there is acoustic noise in vocal signals. To address this, we added dynamic features using Dynamic Spectral features (Deltas and Delta-Deltas) along with the Kalman Smoothing algorithm. This approach reduces noise and improves emotion classification. Since emotion changes over time, the Kalman Smoothing filter also helped make the classifier outputs more stable. Tests on the RAVDESS dataset showed that this method achieved a state-of-the-art accuracy of 87\% and reduced misclassification between emotions with similar acoustic features
Authors: Malikussaid, Septian Caesar Floresko, Sutiyo
Abstract: The integration of large-scale chemical databases represents a critical bottleneck in modern cheminformatics research, particularly for machine learning applications requiring high-quality, multi-source validated datasets. This paper presents a case study of integrating three major public chemical repositories: PubChem (176 million compounds), ChEMBL, and eMolecules, to construct a curated dataset for molecular property prediction. We investigate whether byte-offset indexing can practically overcome brute-force scalability limits while preserving data integrity at hundred-million scale. Our results document the progression from an intractable brute-force search algorithm with projected 100-day runtime to a byte-offset indexing architecture achieving 3.2-hour completion-a 740-fold performance improvement through algorithmic complexity reduction from O(NxM) to O(N+M). Systematic validation of 176 million database entries revealed hash collisions in InChIKey molecular identifiers, necessitating pipeline reconstruction using collision-free full InChI strings. We present performance benchmarks, quantify trade-offs between storage overhead and scientific rigor, and compare our approach with alternative large-scale integration strategies. The resulting system successfully extracted 435,413 validated compounds and demonstrates generalizable principles for large-scale scientific data integration where uniqueness constraints exceed hash-based identifier capabilities.
Authors: Yibo Yang, Stephan Mandt
Abstract: Popularized by their strong image generation performance, diffusion and related methods for generative modeling have found widespread success in visual media applications. In particular, diffusion methods have enabled new approaches to data compression, where realistic reconstructions can be generated at extremely low bit-rates. This article provides a unifying review of recent diffusion-based methods for generative lossy compression, with a focus on image compression. These methods generally encode the source into an embedding and employ a diffusion model to iteratively refine it in the decoding procedure, such that the final reconstruction approximately follows the ground truth data distribution. The embedding can take various forms and is typically transmitted via an auxiliary entropy model, and recent methods also explore the use of diffusion models themselves for information transmission via channel simulation. We review representative approaches through the lens of rate-distortion-perception theory, highlighting the role of common randomness and connections to inverse problems, and identify open challenges.
Authors: Saleh Bunaiyan, Mohammad Alsharif, Abdelrahman S. Abdelrahman, Hesham ElSawy, Suraj S. Cheema, Suhaib A. Fahmy, Kerem Y. Camsari, Feras Al-Dirini
Abstract: Probabilistic bits (p-bits) have recently been employed in neural networks (NNs) as stochastic neurons with sigmoidal probabilistic activation functions. Nonetheless, there remain a wealth of other probabilistic activation functions that are yet to be explored. Here we re-engineer the p-bit by decoupling its stochastic signal path from its input data path, giving rise to a modular p-bit that enables the realization of probabilistic neurons (p-neurons) with a range of configurable probabilistic activation functions, including a probabilistic version of the widely used Logistic Sigmoid, Tanh and Rectified Linear Unit (ReLU) activation functions. We present spintronic (CMOS + sMTJ) designs that show wide and tunable probabilistic ranges of operation. Finally, we experimentally implement digital-CMOS versions on an FPGA, with stochastic unit sharing, and demonstrate an order of magnitude (10x) saving in required hardware resources compared to conventional digital p-bit implementations.
Authors: Harsh Vardhan, Arya Mazumdar
Abstract: Distributed high dimensional mean estimation is a common aggregation routine used often in distributed optimization methods. Most of these applications call for a communication-constrained setting where vectors, whose mean is to be estimated, have to be compressed before sharing. One could independently encode and decode these to achieve compression, but that overlooks the fact that these vectors are often close to each other. To exploit these similarities, recently Suresh et al., 2022, Jhunjhunwala et al., 2021, Jiang et al, 2023, proposed multiple correlation-aware compression schemes. However, in most cases, the correlations have to be known for these schemes to work. Moreover, a theoretical analysis of graceful degradation of these correlation-aware compression schemes with increasing dissimilarity is limited to only the $\ell_2$-error in the literature. In this paper, we propose four different collaborative compression schemes that agnostically exploit the similarities among vectors in a distributed setting. Our schemes are all simple to implement and computationally efficient, while resulting in big savings in communication. The analysis of our proposed schemes show how the $\ell_2$, $\ell_\infty$ and cosine estimation error varies with the degree of similarity among vectors.
Authors: Marin Bukov, Florian Marquardt
Abstract: Many challenges arising in Quantum Technology can be successfully addressed using a set of machine learning algorithms collectively known as reinforcement learning (RL), based on adaptive decision-making through interaction with the quantum device. After a concise and intuitive introduction to RL aimed at a broad physics readership, we discuss the key ideas and core concepts in reinforcement learning with a particular focus on quantum systems. We then survey recent progress in RL in all relevant areas. We discuss state preparation in few- and many-body quantum systems, the design and optimization of high-fidelity quantum gates, and the automated construction of quantum circuits, including applications to variational quantum eigensolvers and architecture search. We further highlight the interactive capabilities of RL agents, emphasizing recent progress in quantum feedback control and quantum error correction, and briefly discuss quantum reinforcement learning as well as applications to quantum metrology. The review concludes with a discussion of open challenges -- such as scalability, interpretability, and integration with experimental platforms -- and outlines promising directions for future research. Throughout, we highlight experimental implementations that exemplify the increasing role of reinforcement learning in shaping the development of quantum technologies.
Authors: M\'elanie Gaillochet, Christian Desrosiers, Herv\'e Lombaert
Abstract: The reliable deployment of deep learning in medical imaging requires uncertainty quantification that provides rigorous error guarantees while remaining anatomically meaningful. Conformal prediction (CP) is a powerful distribution-free framework for constructing statistically valid prediction intervals. However, standard applications in segmentation often ignore anatomical context, resulting in fragmented, spatially incoherent, and over-segmented prediction sets that limit clinical utility. To bridge this gap, this paper proposes Random-Walk Conformal Prediction (RW-CP), a model-agnostic framework which can be added on top of any segmentation method. RW-CP enforces spatial coherence to generate anatomically valid sets. Our method constructs a k-nearest neighbour graph from pre-trained vision foundation model features and applies a random walk to diffuse uncertainty. The random walk diffusion regularizes the non-conformity scores, making the prediction sets less sensitive to the conformal calibration parameter $\lambda$, ensuring more stable and continuous anatomical boundaries. RW-CP maintains rigorous marginal coverage while significantly improving segmentation quality. Evaluations on multi-modal public datasets show improvements of up to $35.4\%$ compared to standard CP baselines, given an allowable error rate of $\alpha=0.1$.
Authors: Haozheng Luo, Zhuolin Jiang, Md Zahid Hasan, Yan Chen, Soumalya Sarkar
Abstract: We propose FROST, an attention-aware method for efficient reasoning. Unlike traditional approaches, FROST leverages attention weights to prune uncritical reasoning paths, yielding shorter and more reliable reasoning trajectories. Methodologically, we introduce the concept of reasoning outliers and design an attention-based mechanism to remove them. Theoretically, FROST preserves and enhances the model's reasoning capacity while eliminating outliers at the sentence level. Empirically, we validate FROST on four benchmarks using two strong reasoning models (Phi-4-Reasoning and GPT-OSS-20B), outperforming state-of-the-art methods such as TALE and ThinkLess. Notably, FROST achieves an average 69.68% reduction in token usage and a 26.70% improvement in accuracy over the base model. Furthermore, in evaluations of attention outlier metrics, FROST reduces the maximum infinity norm by 15.97% and the average kurtosis by 91.09% compared to the base model. Code is available at https://github.com/robinzixuan/FROST
Authors: Xuan Bi, Yaqiong Wang, Gediminas Adomavicius, Shawn Curley
Abstract: With the advancement of machine learning and artificial intelligence technologies, recommender systems have been increasingly used across a vast variety of platforms to efficiently and effectively match users with items. As application contexts become more diverse and complex, there is a growing need for more sophisticated recommendation techniques. One example is the composite item (for example, fashion outfit) recommendation where multiple levels of user preference information might be available and relevant. In this study, we propose JIMA, a joint interaction modeling approach that uses a single model to take advantage of all data from different levels of granularity and incorporate interactions to learn the complex relationships among lower-order (atomic item) and higher-order (composite item) user preferences as well as domain expertise (e.g., on the stylistic fit). We comprehensively evaluate the proposed method and compare it with advanced baselines through multiple simulation studies as well as with real data in both offline and online settings. The results consistently demonstrate the superior performance of the proposed approach.
Authors: Alexander Buck, Georgina Cosma, Iain Phillips, Paul Conway, Patrick Baker
Abstract: Explainable AI (XAI) is commonly applied to anomalous sound detection (ASD) models to identify which time-frequency regions of an audio signal contribute to an anomaly decision. However, most audio explanations rely on qualitative inspection of saliency maps, leaving open the question of whether these attributions accurately reflect the spectral cues the model uses. In this work, we introduce a new quantitative framework for evaluating XAI faithfulness in machine-sound analysis by directly linking attribution relevance to model behaviour through systematic frequency-band removal. This approach provides an objective measure of whether an XAI method for machine ASD correctly identifies frequency regions that influence an ASD model's predictions. By using four widely adopted methods, namely Integrated Gradients, Occlusion, Grad-CAM and SmoothGrad, we show that XAI techniques differ in reliability, with Occlusion demonstrating the strongest alignment with true model sensitivity and gradient-+based methods often failing to accurately capture spectral dependencies. The proposed framework offers a reproducible way to benchmark audio explanations and enables more trustworthy interpretation of spectrogram-based ASD systems.
Authors: Vikas N. O'Reilly-Shah, Alessandro Maria Selvitella
Abstract: Recurrent neural networks trained for time-series prediction often develop latent trajectories that preserve qualitative structure of the dynamical systems generating their inputs. Recent empirical work has documented topology-preserving latent organization in trained recurrent models, and recent theoretical results in reservoir computing establish conditions under which the synchronization map is an embedding. Here we synthesize these threads into a unified account of when contracting recurrent networks yield smooth, topology-preserving internal representations for a broad and biologically relevant class of inputs: regular dynamics on invariant circles and tori. Our contribution is an integrated framework that assembles (i) generalized synchronization and embedding guarantees for contracting reservoirs, (ii) regularity mechanisms ensuring differentiability of the synchronization map under mild constraints, and (iii) a base-system viewpoint in which the invariant manifold generating the input stream is treated as the driving system. In this regular setting, the conditions commonly viewed as restrictive in chaotic-attractor analyses become mild and readily satisfied by standard contractive architectures. The framework clarifies how representational content in recurrent circuits is inherently historical: the network state encodes finite windows of input history rather than instantaneous stimuli. By consolidating disparate empirical and theoretical results under common assumptions, the synthesis yields concrete, testable expectations about when prediction-trained recurrent circuits should (or should not) form smooth latent embeddings and how required state dimension scales with the intrinsic dimension of the driving dynamics.
Authors: Bo-Cheng Lin, Yi Mei, Mengjie Zhang
Abstract: Heatmap-based non-autoregressive solvers for large-scale Travelling Salesman Problems output dense edge-probability scores, yet final performance largely hinges on the decoder that must satisfy degree-2 constraints and form a single Hamiltonian tour. Greedy commitment can cascade into irreparable mistakes at large $N$, whereas MCTS-guided local search is accurate but compute-heavy and highly engineered. We instead treat the heatmap as a soft edge prior and cast decoding as probabilistic tour construction under feasibility constraints, where the key is to correct local mis-rankings via inexpensive global coordination. Based on this view, we introduce HeatACO, a plug-and-play Max-Min Ant System decoder whose transition policy is softly biased by the heatmap while pheromone updates provide lightweight, instance-specific feedback to resolve global conflicts; optional 2-opt/3-opt post-processing further improves tour quality. On TSP500/1K/10K, using heatmaps produced by four pretrained predictors, HeatACO+2opt achieves gaps down to 0.11%/0.23%/1.15% with seconds-to-minutes CPU decoding for fixed heatmaps, offering a better quality--time trade-off than greedy decoding and published MCTS-based decoders. Finally, we find the gains track heatmap reliability: under distribution shift, miscalibration and confidence collapse bound decoding improvements, suggesting heatmap generalisation is a primary lever for further progress.
Authors: Harsh Chaudhari, Ethan Rathbum, Hanna Foerster, Jamie Hayes, Matthew Jagielski, Milad Nasr, Ilia Shumailov, Alina Oprea
Abstract: Chain-of-Thought (CoT) reasoning has emerged as a powerful technique for enhancing large language models' capabilities by generating intermediate reasoning steps for complex tasks. A common practice for equipping LLMs with reasoning is to fine-tune pre-trained models using CoT datasets from public repositories like HuggingFace, which creates new attack vectors targeting the reasoning traces themselves. While prior works have shown the possibility of mounting backdoor attacks in CoT-based models, these attacks require explicit inclusion of triggered queries with flawed reasoning and incorrect answers in the training set to succeed. Our work unveils a new class of Indirect Targeted Poisoning attacks in reasoning models that manipulate responses of a target task by transferring CoT traces learned from a different task. Our "Thought-Transfer" attack can influence the LLM output on a target task by manipulating only the training samples' CoT traces, while leaving the queries and answers unchanged, resulting in a form of ``clean label'' poisoning. Unlike prior targeted poisoning attacks that explicitly require target task samples in the poisoned data, we demonstrate that thought-transfer achieves 70% success rates in injecting targeted behaviors into entirely different domains that are never present in training. Training on poisoned reasoning data also improves the model's performance by 10-15% on multiple benchmarks, providing incentives for a user to use our poisoned reasoning dataset. Our findings reveal a novel threat vector enabled by reasoning models, which is not easily defended by existing mitigations.
Authors: Can Polat, Erchin Serpedin, Mustafa Kurban, Hasan Kurban
Abstract: Generative models for materials have achieved strong performance on periodic bulk crystals, yet their ability to generalize across scale transitions to finite nanostructures remains largely untested. We introduce Crystal-to-Nanoparticle (C2NP), a systematic benchmark for evaluating generative models when moving between infinite crystalline unit cells and finite nanoparticles, where surface effects and size-dependent distortions dominate. C2NP defines two complementary tasks: (i) generating nanoparticles of specified radii from periodic unit cells, testing whether models capture surface truncation and geometric constraints; and (ii) recovering bulk lattice parameters and space-group symmetry from finite particle configurations, assessing whether models can infer underlying crystallographic order despite surface perturbations. Using diverse materials as a structurally consistent testbed, we construct over 170,000 nanoparticle configurations by carving particles from supercells derived from DFT-relaxed crystal unit cells, and introduce size-based splits that separate interpolation from extrapolation regimes. Experiments with state-of-the-art approaches, including diffusion, flow-matching, and variational models, show that even when losses are low, models often fail geometrically under distribution shift, yielding large lattice-recovery errors and near-zero joint accuracy on structure and symmetry. Overall, our results suggest that current methods rely on template memorization rather than scalable physical generalization. C2NP offers a controlled, reproducible framework for diagnosing these failures, with immediate applications to nanoparticle catalyst design, nanostructured hydrides for hydrogen storage, and materials discovery. Dataset and code are available at https://github.com/KurbanIntelligenceLab/C2NP.
Authors: Ho Jang, Gia-Wei Chern
Abstract: Learning reduced descriptions of chaotic many-body dynamics is fundamentally challenging: although microscopic equations are Markovian, collective observables exhibit strong memory and exponential sensitivity to initial conditions and prediction errors. We show that a self-attention-based transformer framework provides an effective approach for modeling such chaotic collective dynamics directly from time-series data. By selectively reweighting long-range temporal correlations, the transformer learns a non-Markovian reduced description that overcomes intrinsic limitations of conventional recurrent architectures. As a concrete demonstration, we study the one-dimensional semiclassical Holstein model, where interaction quenches induce strongly nonlinear and chaotic dynamics of the charge-density-wave order parameter. While pointwise predictions inevitably diverge at long times, the transformer faithfully reproduces the statistical "climate" of the chaos, including temporal correlations and characteristic decay scales. Our results establish self-attention as a powerful mechanism for learning effective reduced dynamics in chaotic many-body systems.
Authors: Trung-Kiet Huynh, Dao-Sy Duy-Minh, Thanh-Bang Cao, Phong-Hao Le, Hong-Dan Nguyen, Nguyen Lam Phu Quy, Minh-Luan Nguyen-Vo, Hong-Phat Pham, Pham Phu Hoa, Thien-Kim Than, Chi-Nguyen Tran, Huy Tran, Gia-Thoai Tran-Le, Alessio Buscemi, Le Hong Trang, The Anh Han
Abstract: As LLMs increasingly act as autonomous agents in interactive and multi-agent settings, understanding their strategic behavior is critical for safety, coordination, and AI-driven social and economic systems. We investigate how payoff magnitude and linguistic context shape LLM strategies in repeated social dilemmas, using a payoff-scaled Prisoner's Dilemma to isolate sensitivity to incentive strength. Across models and languages, we observe consistent behavioral patterns, including incentive-sensitive conditional strategies and cross-linguistic divergence. To interpret these dynamics, we train supervised classifiers on canonical repeated-game strategies and apply them to LLM decisions, revealing systematic, model- and language-dependent behavioral intentions, with linguistic framing sometimes matching or exceeding architectural effects. Our results provide a unified framework for auditing LLMs as strategic agents and highlight cooperation biases with direct implications for AI governance and multi-agent system design.
Authors: Bohan Hou, Hongyi Jin, Guanjie Wang, Jinqi Chen, Yaxing Cai, Lijie Yang, Zihao Ye, Yaoyao Ding, Ruihang Lai, Tianqi Chen
Abstract: Scaling modern deep learning workloads demands coordinated placement of data and compute across device meshes, memory hierarchies, and heterogeneous accelerators. We present Axe Layout, a hardware-aware abstraction that maps logical tensor coordinates to a multi-axis physical space via named axes. Axe unifies tiling, sharding, replication, and offsets across inter-device distribution and on-device layouts, enabling collective primitives to be expressed consistently from device meshes to threads. Building on Axe, we design a multi-granularity, distribution-aware DSL and compiler that composes thread-local control with collective operators in a single kernel. Experiments show that our unified approach can bring performance close to hand-tuned kernels on across latest GPU devices and multi-device environments and accelerator backends.
Authors: Guilin Zhang, Kai Zhao, Jeffrey Friedman, Xu Chu
Abstract: Large Language Models (LLMs) are increasingly used to generate natural-language explanations in recommender systems, acting as explanation agents that reason over user behavior histories. While prior work has focused on explanation fluency and relevance under fixed inputs, the robustness of LLM-generated explanations to realistic user behavior noise remains largely unexplored. In real-world web platforms, interaction histories are inherently noisy due to accidental clicks, temporal inconsistencies, missing values, and evolving preferences, raising concerns about explanation stability and user trust. We present RobustExplain, the first systematic evaluation framework for measuring the robustness of LLM-generated recommendation explanations. RobustExplain introduces five realistic user behavior perturbations evaluated across multiple severity levels and a multi-dimensional robustness metric capturing semantic, keyword, structural, and length consistency. Our goal is to establish a principled, task-level evaluation framework and initial robustness baselines, rather than to provide a comprehensive leaderboard across all available LLMs. Experiments on four representative LLMs (7B--70B) show that current models exhibit only moderate robustness, with larger models achieving up to 8% higher stability. Our results establish the first robustness benchmarks for explanation agents and highlight robustness as a critical dimension for trustworthy, agent-driven recommender systems at web scale.
Authors: Guilin Zhang, Kai Zhao, Jeffrey Friedman, Xu Chu
Abstract: Recommendation systems must optimize multiple objectives while satisfying hard business constraints such as fairness and coverage. For example, an e-commerce platform may require every recommendation list to include items from multiple sellers and at least one newly listed product; violating such constraints--even once--is unacceptable in production. Prior work on multi-objective recommendation and recent LLM-based recommender agents largely treat constraints as soft penalties or focus on item scoring and interaction, leading to frequent violations in real-world deployments. How to leverage LLMs for coordinating constrained optimization in recommendation systems remains underexplored. We propose DualAgent-Rec, an LLM-coordinated dual-agent framework for constrained multi-objective e-commerce recommendation. The framework separates optimization into an Exploitation Agent that prioritizes accuracy under hard constraints and an Exploration Agent that promotes diversity through unconstrained Pareto search. An LLM-based coordinator adaptively allocates resources between agents based on optimization progress and constraint satisfaction, while an adaptive epsilon-relaxation mechanism guarantees feasibility of final solutions. Experiments on the Amazon Reviews 2023 dataset demonstrate that DualAgent-Rec achieves 100% constraint satisfaction and improves Pareto hypervolume by 4-6% over strong baselines, while maintaining competitive accuracy-diversity trade-offs. These results indicate that LLMs can act as effective orchestration agents for deployable and constraint-compliant recommendation systems.
Authors: Wachiraphan Charoenwet, Kla Tantithamthavorn, Patanamon Thongtanunam, Hong Yi Lin, Minwoo Jeong, Ming Wu
Abstract: Secure code review is critical at the pre-commit stage, where vulnerabilities must be caught early under tight latency and limited-context constraints. Existing SAST-based checks are noisy and often miss immature, context-dependent vulnerabilities, while standalone Large Language Models (LLMs) are constrained by context windows and lack explicit tool use. Agentic AI, which combine LLMs with autonomous decision-making, tool invocation, and code navigation, offer a promising alternative, but their effectiveness for pre-commit secure code review is not yet well understood. In this work, we introduce AgenticSCR, an agentic AI for secure code review for detecting immature vulnerabilities during the pre-commit stage, augmented by security-focused semantic memories. Using our own curated benchmark of immature vulnerabilities, tailored to the pre-commit secure code review, we empirically evaluate how accurate is our AgenticSCR for localizing, detecting, and explaining immature vulnerabilities. Our results show that AgenticSCR achieves at least 153% relatively higher percentage of correct code review comments than the static LLM-based baseline, and also substantially surpasses SAST tools. Moreover, AgenticSCR generates more correct comments in four out of five vulnerability types, consistently and significantly outperforming all other baselines. These findings highlight the importance of Agentic Secure Code Review, paving the way towards an emerging research area of immature vulnerability detection.
Authors: Shun Takagi, Seng Pei Liew
Abstract: Shuffling is a powerful way to amplify privacy of a local randomizer in private distributed data analysis, but existing analyses mostly treat the local differential privacy (DP) parameter $\varepsilon_0$ as the only knob and give generic upper bounds that can be loose and do not even characterize how shuffling amplifies privacy for basic mechanisms such as the Gaussian mechanism. We revisit the privacy blanket bound of Balle et al. (the blanket divergence) and develop an asymptotic analysis that applies to a broad class of local randomizers under mild regularity assumptions, without requiring pure local DP. Our key finding is that the leading term of the blanket divergence depends on the local mechanism only through a single scalar parameter $\chi$, which we call the shuffle index. By applying this asymptotic analysis to both upper and lower bounds, we obtain a tight band for $\delta_n$ in the shuffled mechanism's $(\varepsilon_n,\delta_n)$-DP guarantee. Moreover, we derive a simple structural necessary and sufficient condition on the local randomizer under which the blanket-divergence-based upper and lower bounds coincide asymptotically. $k$-RR families with $k\ge3$ satisfy this condition, while for generalized Gaussian mechanisms the condition may not hold but the resulting band remains tight. Finally, we complement the asymptotic theory with an FFT-based algorithm for computing the blanket divergence at finite $n$, which offers rigorously controlled relative error and near-linear running time in $n$, providing a practical numerical analysis for shuffle DP.
Authors: Gyu Yeol Kim, Min-hwan Oh
Abstract: We analyze Muon as originally proposed and used in practice -- using the momentum orthogonalization with a few Newton-Schulz steps. The prior theoretical results replace this key step in Muon with an exact SVD-based polar factor. We prove that Muon with Newton-Schulz converges to a stationary point at the same rate as the SVD-polar idealization, up to a constant factor for a given number $q$ of Newton-Schulz steps. We further analyze this constant factor and prove that it converges to 1 doubly exponentially in $q$ and improves with the degree of the polynomial used in Newton-Schulz for approximating the orthogonalization direction. We also prove that Muon removes the typical square-root-of-rank loss compared to its vector-based counterpart, SGD with momentum. Our results explain why Muon with a few low-degree Newton-Schulz steps matches exact-polar (SVD) behavior at a much faster wall-clock time and explain how much momentum matrix orthogonalization via Newton-Schulz benefits over the vector-based optimizer. Overall, our theory justifies the practical Newton-Schulz design of Muon, narrowing its practice-theory gap.
Authors: Zeyu Bian, Lan Wang, Chengchun Shi, Zhengling Qi
Abstract: Fairness is a central pillar of trustworthy machine learning, especially in domains where accuracy- or profit-driven optimization is insufficient. While most fairness research focuses on supervised learning, fairness in policy learning remains less explored. Because policy learning is interventional, it induces two distinct fairness targets: action fairness (equitable action assignments) and outcome fairness (equitable downstream consequences). Crucially, equalizing actions does not generally equalize outcomes when groups face different constraints or respond differently to the same action. We propose a novel double fairness learning (DFL) framework that explicitly manages the trade-off among three objectives: action fairness, outcome fairness, and value maximization. We integrate fairness directly into a multi-objective optimization problem for policy learning and employ a lexicographic weighted Tchebyshev method that recovers Pareto solutions beyond convex settings, with theoretical guarantees on the regret bounds. Our framework is flexible and accommodates various commonly used fairness notions. Extensive simulations demonstrate improved performance relative to competing methods. In applications to a motor third-party liability insurance dataset and an entrepreneurship training dataset, DFL substantially improves both action and outcome fairness while incurring only a modest reduction in overall value.
Authors: Olaf Yunus Laitinen Imanov, Taner Yilmaz, Ayse Tuba Tugrul, Melike Nesrin Zaman, Ozkan Gunalp, Duygu Erisken, Sila Burde Dulger, Rana Irem Turhan, Izzet Ozdemir, Derya Umut Kulali, Ozan Akbulut, Harun Demircioglu, Hasan Basri Kara, Berfin Tavan
Abstract: We introduce TeMLM, a set of transparency-first release artifacts for clinical language models. TeMLM unifies provenance, data transparency, modeling transparency, and governance into a single, machine-checkable release bundle. We define an artifact suite (TeMLM-Card, TeMLM-Datasheet, TeMLM-Provenance) and a lightweight conformance checklist for repeatable auditing. We instantiate the artifacts on Technetium-I, a large-scale synthetic clinical NLP dataset with 498,000 notes, 7.74M PHI entity annotations across 10 types, and ICD-9-CM diagnosis labels, and report reference results for ProtactiniumBERT (about 100 million parameters) on PHI de-identification (token classification) and top-50 ICD-9 code extraction (multi-label classification). We emphasize that synthetic benchmarks are valuable for tooling and process validation, but models should be validated on real clinical data prior to deployment.
Authors: Alexander Polok, Dominik Klement, Samuele Cornell, Matthew Wiesner, Jan \v{C}ernock\'y, Sanjeev Khudanpur, Luk\'a\v{s} Burget
Abstract: Speaker-attributed automatic speech recognition (ASR) in multi-speaker environments remains a major challenge. While some approaches achieve strong performance when fine-tuned on specific domains, few systems generalize well across out-of-domain datasets. Our prior work, Diarization-Conditioned Whisper (DiCoW), leverages speaker diarization outputs as conditioning information and, with minimal fine-tuning, demonstrated strong multilingual and multi-domain performance. In this paper, we address a key limitation of DiCoW: ambiguity in Silence-Target-Non-target-Overlap (STNO) masks, where two or more fully overlapping speakers may have nearly identical conditioning despite differing transcriptions. We introduce SE-DiCoW (Self-Enrolled Diarization-Conditioned Whisper), which uses diarization output to locate an enrollment segment anywhere in the conversation where the target speaker is most active. This enrollment segment is used as fixed conditioning via cross-attention at each encoder layer. We further refine DiCoW with improved data segmentation, model initialization, and augmentation. Together, these advances yield substantial gains: SE-DiCoW reduces macro-averaged tcpWER by 52.4% relative to the original DiCoW on the EMMA MT-ASR benchmark.
Authors: Zefeng Lin, Zhihang Zhang, Weirong Zhu, Tongchang Han, Xianyong Fang, Tianfan Fu, Xiaohua Xu
Abstract: Designing enzymes with substrate-binding pockets is a critical challenge in protein engineering, as catalytic activity depends on the precise interaction between pockets and substrates. Currently, generative models dominate functional protein design but cannot model pocket-substrate interactions, which limits the generation of enzymes with precise catalytic environments. To address this issue, we propose EnzyPGM, a unified framework that jointly generates enzymes and substrate-binding pockets conditioned on functional priors and substrates, with a particular focus on learning accurate pocket-substrate interactions. At its core, EnzyPGM includes two main modules: a Residue-atom Bi-scale Attention (RBA) that jointly models intra-residue dependencies and fine-grained interactions between pocket residues and substrate atoms, and a Residue Function Fusion (RFF) that incorporates enzyme function priors into residue representations. Also, we curate EnzyPock, an enzyme-pocket dataset comprising 83,062 enzyme-substrate pairs across 1,036 four-level enzyme families. Extensive experiments demonstrate that EnzyPGM achieves state-of-the-art performance on EnzyPock. Notably, EnzyPGM reduces the average binding energy of 0.47 kcal/mol over EnzyGen, showing its superior performance on substrate-specific enzyme design. The code and dataset will be released later.
Authors: Shawn Im, Changdae Oh, Zhen Fang, Sharon Li
Abstract: Semantic associations such as the link between "bird" and "flew" are foundational for language modeling as they enable models to go beyond memorization and instead generalize and generate coherent text. Understanding how these associations are learned and represented in language models is essential for connecting deep learning with linguistic theory and developing a mechanistic foundation for large language models. In this work, we analyze how these associations emerge from natural language data in attention-based language models through the lens of training dynamics. By leveraging a leading-term approximation of the gradients, we develop closed-form expressions for the weights at early stages of training that explain how semantic associations first take shape. Through our analysis, we reveal that each set of weights of the transformer has closed-form expressions as simple compositions of three basis functions (bigram, token-interchangeability, and context mappings), reflecting the statistics of the text corpus and uncovering how each component of the transformer captures semantic associations based on these compositions. Experiments on real-world LLMs demonstrate that our theoretical weight characterizations closely match the learned weights, and qualitative analyses further show how our theorem shines light on interpreting the learned associations in transformers.
Authors: Chaozheng Wen, Jingwen Tong, Zehong Lin, Chenghong Bian, Jun Zhang
Abstract: The emerging applications of next-generation wireless networks (e.g., immersive 3D communication, low-altitude networks, and integrated sensing and communication) necessitate high-fidelity environmental intelligence. 3D radio maps have emerged as a critical tool for this purpose, enabling spectrum-aware planning and environment-aware sensing by bridging the gap between physical environments and electromagnetic signal propagation. However, constructing accurate 3D radio maps requires fine-grained 3D geometric information and a profound understanding of electromagnetic wave propagation. Existing approaches typically treat optical and wireless knowledge as distinct modalities, failing to exploit the fundamental physical principles governing both light and electromagnetic propagation. To bridge this gap, we propose URF-GS, a unified radio-optical radiation field representation framework for accurate and generalizable 3D radio map construction based on 3D Gaussian splatting (3D-GS) and inverse rendering. By fusing visual and wireless sensing observations, URF-GS recovers scene geometry and material properties while accurately predicting radio signal behavior at arbitrary transmitter-receiver (Tx-Rx) configurations. Experimental results demonstrate that URF-GS achieves up to a 24.7% improvement in spatial spectrum prediction accuracy and a 10x increase in sample efficiency for 3D radio map construction compared with neural radiance field (NeRF)-based methods. This work establishes a foundation for next-generation wireless networks by integrating perception, interaction, and communication through holistic radiation field reconstruction.
Authors: Yongxin Deng, Zhen Fang, Yixuan Li, Ling Chen
Abstract: Hallucination detection is critical for deploying large language models (LLMs) in real-world applications. Existing hallucination detection methods achieve strong performance when the training and test data come from the same domain, but they suffer from poor cross-domain generalization. In this paper, we study an important yet overlooked problem, termed generalizable hallucination detection (GHD), which aims to train hallucination detectors on data from a single domain while ensuring robust performance across diverse related domains. In studying GHD, we simulate multi-turn dialogues following LLMs initial response and observe an interesting phenomenon: hallucination-initiated multi-turn dialogues universally exhibit larger uncertainty fluctuations than factual ones across different domains. Based on the phenomenon, we propose a new score SpikeScore, which quantifies abrupt fluctuations in multi-turn dialogues. Through both theoretical analysis and empirical validation, we demonstrate that SpikeScore achieves strong cross-domain separability between hallucinated and non-hallucinated responses. Experiments across multiple LLMs and benchmarks demonstrate that the SpikeScore-based detection method outperforms representative baselines in cross-domain generalization and surpasses advanced generalization-oriented methods, verifying the effectiveness of our method in cross-domain hallucination detection.
Authors: Kun Li, Longtao Hu, Yida Xiong, Jiajun Yu, Hongzhi Zhang, Jiameng Chen, Xiantao Cai, Jia Wu, Wenbin Hu
Abstract: Molecular representation learning aims to learn vector embeddings that capture molecular structure and geometry, thereby enabling property prediction and downstream scientific applications. In many AI for science tasks, labeled data are expensive to obtain and therefore limited in availability. Under the few-shot setting, models trained with scarce supervision often learn brittle structure-property relationships, resulting in substantially higher prediction errors and reduced generalization to unseen molecules. To address this limitation, we propose PCEvo, a path-consistent representation method that learns from virtual paths through dynamic structural evolution. PCEvo enumerates multiple chemically feasible edit paths between retrieved similar molecular pairs under topological dependency constraints. It transforms the labels of the two molecules into stepwise supervision along each virtual evolutionary path. It introduces a path-consistency objective that enforces prediction invariance across alternative paths connecting the same two molecules. Comprehensive experiments on the QM9 and MoleculeNet datasets demonstrate that PCEvo substantially improves the few-shot generalization performance of baseline methods. The code is available at https://anonymous.4open.science/r/PCEvo-4BF2.
Authors: Syed Mehedi Hasan Nirob, Shamim Ehsan, Moqsadur Rahman, Summit Haque
Abstract: Large language models (LLMs) have made it remarkably easy to synthesize plausible source code from natural language prompts. While this accelerates software development and supports learning, it also raises new risks for academic integrity, authorship attribution, and responsible AI use. This paper investigates the problem of distinguishing human-written from machine-generated code by comparing two complementary approaches: feature-based detectors built from lightweight, interpretable stylometric and structural properties of code, and embedding-based detectors leveraging pretrained code encoders. Using a recent large-scale benchmark dataset of 600k human-written and AI-generated code samples, we find that feature-based models achieve strong performance (ROC-AUC 0.995, PR-AUC 0.995, F1 0.971), while embedding-based models with CodeBERT embeddings are also very competitive (ROC-AUC 0.994, PR-AUC 0.994, F1 0.965). Analysis shows that features tied to indentation and whitespace provide particularly discriminative cues, whereas embeddings capture deeper semantic patterns and yield slightly higher precision. These findings underscore the trade-offs between interpretability and generalization, offering practical guidance for deploying robust code-origin detection in academic and industrial contexts.
Authors: Tatsuya Kamijo, Mai Nishimura, Cristian C. Beltran-Hernandez, Nodoka Shibasaki, Masashi Hamaya
Abstract: Tactile memory, the ability to store and retrieve touch-based experience, is critical for contact-rich tasks such as key insertion under uncertainty. To replicate this capability, we introduce Tactile Memory with Soft Robot (TaMeSo-bot), a system that integrates a soft wrist with tactile retrieval-based control to enable safe and robust manipulation. The soft wrist allows safe contact exploration during data collection, while tactile memory reuses past demonstrations via retrieval for flexible adaptation to unseen scenarios. The core of this system is the Masked Tactile Trajectory Transformer (MAT$^\text{3}$), which jointly models spatiotemporal interactions between robot actions, distributed tactile feedback, force-torque measurements, and proprioceptive signals. Through masked-token prediction, MAT$^\text{3}$ learns rich spatiotemporal representations by inferring missing sensory information from context, autonomously extracting task-relevant features without explicit subtask segmentation. We validate our approach on peg-in-hole tasks with diverse pegs and conditions in real-robot experiments. Our extensive evaluation demonstrates that MAT$^\text{3}$ achieves higher success rates than the baselines over all conditions and shows remarkable capability to adapt to unseen pegs and conditions.
Authors: Shengjia Zhang, Weiqin Yang, Jiawei Chen, Peng Wu, Yuegang Sun, Gang Wang, Qihao Shi, Can Wang
Abstract: Recommender systems (RS) aim to retrieve a small set of items that best match individual user preferences. Naturally, RS place primary emphasis on the quality of the Top-$K$ results rather than performance across the entire item set. However, estimating Top-$K$ accuracy (e.g., Precision@$K$, Recall@$K$) requires determining the ranking positions of items, which imposes substantial computational overhead and poses significant challenges for optimization. In addition, RS often suffer from distribution shifts due to evolving user preferences or data biases, further complicating the task. To address these issues, we propose Talos, a loss function that is specifically designed to optimize the Talos recommendation accuracy. Talos leverages a quantile technique that replaces the complex ranking-dependent operations into simpler comparisons between predicted scores and learned score thresholds. We further develop a sampling-based regression algorithm for efficient and accurate threshold estimation, and introduce a constraint term to maintain optimization stability by preventing score inflation. Additionally, we incorporate a tailored surrogate function to address discontinuity and enhance robustness against distribution shifts. Comprehensive theoretical analyzes and empirical experiments are conducted to demonstrate the effectiveness, efficiency, convergence, and distributional robustness of Talos. The code is available at https://github.com/cynthia-shengjia/WWW-2026-Talos.
Authors: Ankang Zhang, Ming Chi, Xiaoling Wang, Lintao Ye
Abstract: Stabilizing a dynamical system is a fundamental problem that serves as a cornerstone for many complex tasks in the field of control systems. The problem becomes challenging when the system model is unknown. Among the Reinforcement Learning (RL) algorithms that have been successfully applied to solve problems pertaining to unknown linear dynamical systems, the policy gradient (PG) method stands out due to its ease of implementation and can solve the problem in a model-free manner. However, most of the existing works on PG methods for unknown linear dynamical systems assume full-state feedback. In this paper, we take a step towards model-free learning for partially observable linear dynamical systems with output feedback and focus on the fundamental stabilization problem of the system. We propose an algorithmic framework that stretches the boundary of PG methods to the problem without global convergence guarantees. We show that by leveraging zeroth-order PG update based on system trajectories and its convergence to stationary points, the proposed algorithms return a stabilizing output feedback policy for discrete-time linear dynamical systems. We also explicitly characterize the sample complexity of our algorithm and verify the effectiveness of the algorithm using numerical examples.
Authors: Sayak Chowdhury, Meenakshi D'Souza
Abstract: Modern AI systems increasingly comprise multiple interconnected neural networks to tackle complex inference tasks. Testing such systems for robustness and safety entails significant challenges. Current state-of-the-art robustness testing techniques, whether black-box or white-box, have been proposed and implemented for single-network models and do not scale well to multi-network pipelines. We propose a modular robustness testing framework that applies a given set of perturbations to test data. Our testing framework supports (1) a component-wise system analysis to isolate errors and (2) reasoning about error propagation across the neural network modules. The testing framework is architecture and modality agnostic and can be applied across domains. We apply the framework to a real-world autonomous rail inspection system composed of multiple deep networks and successfully demonstrate how our approach enables fine-grained robustness analysis beyond conventional end-to-end metrics.
Authors: Bilel Sefsaf, Abderraouf Dandani, Abdessamed Seddiki, Arab Mohammed, Eduardo Chielle, Michail Maniatakos, Riyadh Baghdadi
Abstract: Fully Homomorphic Encryption (FHE) enables computations directly on encrypted data, but its high computational cost remains a significant barrier. Writing efficient FHE code is a complex task requiring cryptographic expertise, and finding the optimal sequence of program transformations is often intractable. In this paper, we propose CHEHAB RL, a novel framework that leverages deep reinforcement learning (RL) to automate FHE code optimization. Instead of relying on predefined heuristics or combinatorial search, our method trains an RL agent to learn an effective policy for applying a sequence of rewriting rules to automatically vectorize scalar FHE code while reducing instruction latency and noise growth. The proposed approach supports the optimization of both structured and unstructured code. To train the agent, we synthesize a diverse dataset of computations using a large language model (LLM). We integrate our proposed approach into the CHEHAB FHE compiler and evaluate it on a suite of benchmarks, comparing its performance against Coyote, a state-of-the-art vectorizing FHE compiler. The results show that our approach generates code that is $5.3\times$ faster in execution, accumulates $2.54\times$ less noise, while the compilation process itself is $27.9\times$ faster than Coyote (geometric means).
Authors: Viacheslav Sydora, Guner Dilsad Er, Michael Muehlebach
Abstract: This paper presents the web-based platform Machine Learning with Bricks and an accompanying two-day course designed to teach machine learning concepts to students aged 12 to 17 through programming-free robotics activities. Machine Learning with Bricks is an open source platform and combines interactive visualizations with LEGO robotics to teach three core algorithms: KNN, linear regression, and Q-learning. Students learn by collecting data, training models, and interacting with robots via a web-based interface. Pre- and post-surveys with 14 students demonstrate significant improvements in conceptual understanding of machine learning algorithms, positive shifts in AI perception, high platform usability, and increased motivation for continued learning. This work demonstrates that tangible, visualization-based approaches can make machine learning concepts accessible and engaging for young learners while maintaining technical depth. The platform is freely available at https://learning-and-dynamics.github.io/ml-with-bricks/, with video tutorials guiding students through the experiments at https://youtube.com/playlist?list=PLx1grFu4zAcwfKKJZ1Ux4LwRqaePCOA2J.
URLs: https://learning-and-dynamics.github.io/ml-with-bricks/,, https://youtube.com/playlist?list=PLx1grFu4zAcwfKKJZ1Ux4LwRqaePCOA2J.
Authors: Yidong Wu, Luo Luo
Abstract: This paper considers the problem of asynchronous stochastic nonconvex optimization with heavy-tailed gradient noise and arbitrarily heterogeneous computation times across workers. We propose an asynchronous normalized stochastic gradient descent algorithm with momentum. The analysis show that our method achieves the optimal time complexity under the assumption of bounded $p$th-order central moment with $p\in(1,2]$. We also provide numerical experiments to show the effectiveness of proposed method.
Authors: Thomas Borsani, Andrea Rosani, Giuseppe Di Fatta
Abstract: Code comments serve a crucial role in software development for documenting functionality, clarifying design choices, and assisting with issue tracking. They capture developers' insights about the surrounding source code, serving as an essential resource for both human comprehension and automated analysis. Nevertheless, since comments are in natural language, they present challenges for machine-based code understanding. To address this, recent studies have applied natural language processing (NLP) and deep learning techniques to classify comments according to developers' intentions. However, existing datasets for this task suffer from size limitations and class imbalance, as they rely on manual annotations and may not accurately represent the distribution of comments in real-world codebases. To overcome this issue, we introduce new synthetic oversampling and augmentation techniques based on high-quality data generation to enhance the NLBSE'26 challenge datasets. Our Synthetic Quality Oversampling Technique and Augmentation Technique (Q-SYNTH) yield promising results, improving the base classifier by $2.56\%$.
Authors: Shuntaro Nagashima, Hideaki Iiduka
Abstract: The Muon optimizer has recently attracted attention due to its orthogonalized first-order updates, and a deeper theoretical understanding of its convergence behavior is essential for guiding practical applications; however, existing convergence guarantees are either coarse or obtained under restrictive analytical settings. In this work, we establish sharper convergence guarantees for the Muon optimizer through a direct and simplified analysis that does not rely on restrictive assumptions on the update rule. Our results improve upon existing bounds by achieving faster convergence rates while covering a broader class of problem settings. These findings provide a more accurate theoretical characterization of Muon and offer insights applicable to a broader class of orthogonalized first-order methods.
Authors: Hongzhu Yi, Xinming Wang, Zhenghao zhang, Tianyu Zong, Yuanxiang Wang, Jun Xie, Tao Yu, Haopeng Jin, Zhepeng Wang, Kaixin Xu, Feng Chen, Jiahuan Chen, Yujia Yang, Zhenyu Guan, Bingkang Shi, Jungang Xu
Abstract: Within the domain of large language models, reinforcement fine-tuning algorithms necessitate the generation of a complete reasoning trajectory beginning from the input query, which incurs significant computational overhead during the rollout phase of training. To address this issue, we analyze the impact of different segments of the reasoning path on the correctness of the final result and, based on these insights, propose Reinforcement Fine-Tuning with Partial Reasoning Optimization (RPO), a plug-and-play reinforcement fine-tuning algorithm. Unlike traditional reinforcement fine-tuning algorithms that generate full reasoning paths, RPO trains the model by generating suffixes of the reasoning path using experience cache. During the rollout phase of training, RPO reduces token generation in this phase by approximately 95%, greatly lowering the theoretical time overhead. Compared with full-path reinforcement fine-tuning algorithms, RPO reduces the training time of the 1.5B model by 90% and the 7B model by 72%. At the same time, it can be integrated with typical algorithms such as GRPO and DAPO, enabling them to achieve training acceleration while maintaining performance comparable to the original algorithms. Our code is open-sourced at https://github.com/yhz5613813/RPO.
Authors: Ziang Zheng, Kai Feng, Yi Nie, Shentao Qin
Abstract: Humanoid control often leverages motion priors from human demonstrations to encourage natural behaviors. However, such demonstrations are frequently suboptimal or misaligned with robotic tasks due to embodiment differences, retargeting errors, and task-irrelevant variations, causing na\"ive imitation to degrade task performance. Conversely, task-only reinforcement learning admits many task-optimal solutions, often resulting in unnatural or unstable motions. This exposes a fundamental limitation of linear reward mixing in adversarial imitation learning. We propose \emph{Task-Centric Motion Priors} (TCMP), a task-priority adversarial imitation framework that treats imitation as a conditional regularizer rather than a co-equal objective. TCMP maximizes task improvement while incorporating imitation signals only when they are compatible with task progress, yielding an adaptive, geometry-aware update that preserves task-feasible descent and suppresses harmful imitation under misalignment. We provide theoretical analysis of gradient conflict and task-priority stationary points, and validate our claims through humanoid control experiments demonstrating robust task performance with consistent motion style under noisy demonstrations.
Authors: Eric Alsmann, Lowejatan Noori, Martin Lange
Abstract: We investigate the expressive power of state space models (SSM), which have recently emerged as a potential alternative to transformer architectures in large language models. Building on recent work, we analyse SSM expressiveness through fragments and extensions of linear temporal logic over finite traces. Our results show that the expressive capabilities of SSM vary substantially depending on the underlying gating mechanism. We further distinguish between SSM operating over fixed-width arithmetic (quantised models), whose expressive power remains within regular languages, and SSM with unbounded precision, which can capture counting properties and non-regular languages. In addition, we provide a systematic comparison between these different SSM variants and known results on transformers, thereby clarifying how the two architectures relate in terms of expressive power.
Authors: Peng Yang, Zhenhua Yang, Boquan Jiang, Chenkai Wang, Ke Tang, Xin Yao
Abstract: The calibration of simulators for complex social systems aims to identify the optimal parameter that drives the output of the simulator best matching the target data observed from the system. As many social systems may change internally over time, calibration naturally becomes an online task, requiring parameters to be updated continuously to maintain the simulator's fidelity. In this work, the online setting is first formulated as a dynamic optimization problem (DOP), requiring the search for a sequence of optimal parameters that fit the simulator to real system changes. However, in contrast to traditional DOP formulations, online calibration explicitly incorporates the observational data as the driver of environmental dynamics. Due to this fundamental difference, existing Evolutionary Dynamic Optimization (EDO) methods, despite being extensively studied for black-box DOPs, are ill-equipped to handle such a scenario. As a result, online calibration problems constitute a new set of challenging DOPs. Here, we propose to explicitly learn the posterior distributions of the parameters and the observational data, thereby facilitating both change detection and environmental adaptation of existing EDOs for this scenario. We thus present a pretrained posterior model for implementation, and fine-tune it during the optimization. Extensive tests on both economic and financial simulators verify that the posterior distribution strongly promotes EDOs in such DOPs widely existed in social science.
Authors: Fabian Bongratz, Yitong Li, Sama Elbaroudy, Christian Wachinger
Abstract: Synthetic neuroimaging data can mitigate critical limitations of real-world datasets, including the scarcity of rare phenotypes, domain shifts across scanners, and insufficient longitudinal coverage. However, existing generative models largely rely on weak conditioning signals, such as labels or text, which lack anatomical grounding and often produce biologically implausible outputs. To this end, we introduce Cor2Vox, a cortex-grounded generative framework for brain magnetic resonance image (MRI) synthesis that ties image generation to continuous structural priors of the cerebral cortex. It leverages high-resolution cortical surfaces to guide a 3D shape-to-image Brownian bridge diffusion process, enabling topologically faithful synthesis and precise control over underlying anatomies. To support the generation of new, realistic brain shapes, we developed a large-scale statistical shape model of cortical morphology derived from over 33,000 UK Biobank scans. We validated the fidelity of Cor2Vox based on traditional image quality metrics, advanced cortical surface reconstruction, and whole-brain segmentation quality, outperforming many baseline methods. Across three applications, namely (i) anatomically consistent synthesis, (ii) simulation of progressive gray matter atrophy, and (iii) harmonization of in-house frontotemporal dementia scans with public datasets, Cor2Vox preserved fine-grained cortical morphology at the sub-voxel level, exhibiting remarkable robustness to variations in cortical geometry and disease phenotype without retraining.
Authors: Ofir Abramovich, Ariel Shamir, Andreas Aristidou
Abstract: We introduce a novel motion capture system that reconstructs full-body 3D motion using only sparse pairwise distance (PWD) measurements from body-mounted(UWB) sensors. Using time-of-flight ranging between wireless nodes, our method eliminates the need for external cameras, enabling robust operation in uncontrolled and outdoor environments. Unlike traditional optical or inertial systems, our approach is shape-invariant and resilient to environmental constraints such as lighting and magnetic interference. At the core of our system is Wild-Poser (WiP for short), a compact, real-time Transformer-based architecture that directly predicts 3D joint positions from noisy or corrupted PWD measurements, which can later be used for joint rotation reconstruction via learned methods. WiP generalizes across subjects of varying morphologies, including non-human species, without requiring individual body measurements or shape fitting. Operating in real time, WiP achieves low joint position error and demonstrates accurate 3D motion reconstruction for both human and animal subjects in-the-wild. Our empirical analysis highlights its potential for scalable, low-cost, and general purpose motion capture in real-world settings.
Authors: Marthe Ballon, Andres Algaba, Brecht Verbeken, Vincent Ginis
Abstract: Benchmarks are important tools to track progress in the development of Large Language Models (LLMs), yet inaccuracies in datasets and evaluation methods consistently undermine their effectiveness. Here, we present Omni-MATH-2, a manually revised version of the Omni-MATH dataset comprising a clean, exact-answer subset ($n{=}4181$) and a tagged, non-standard subset ($n{=}247$). Each problem was audited to ensure LaTeX compilability, solvability and verifiability, which involved adding missing figures or information, labeling problems requiring a proof, estimation or image, and removing clutter. This process significantly reduces dataset-induced noise, thereby providing a more precise assessment of model performance. The annotated dataset also allows us to evaluate judge-induced noise by comparing GPT-5 mini with the original Omni-Judge, revealing substantial discrepancies between judges on both the clean and tagged problem subsets. Expert annotations reveal that Omni-Judge is wrong in $96.4\%$ of the judge disagreements, indicating its inability to differentiate between models' abilities, even well before saturation of the benchmark occurs. As problems become more challenging, we find that increasingly competent judges become essential in order to prevent judge errors from masking genuine differences between models. Finally, neither judge identifies the present failure modes for the subset of tagged problems, demonstrating that dataset quality and judge reliability are both critical to develop accurate benchmarks of model performance.
Authors: Gert Aarts, Diaa E. Habibi, Andreas Ipp, David I. M\"uller, Thomas R. Ranner, Lingxiao Wang, Wei Wang, Qianteng Zhu
Abstract: We demonstrate that gauge equivariant diffusion models can accurately model the physics of non-Abelian lattice gauge theory using the Metropolis-adjusted annealed Langevin algorithm (MAALA), as exemplified by computations in two-dimensional U(2) and SU(2) gauge theories. Our network architecture is based on lattice gauge equivariant convolutional neural networks (L-CNNs), which respect local and global symmetries on the lattice. Models are trained on a single ensemble generated using a traditional Monte Carlo method. By studying Wilson loops of various size as well as the topological susceptibility, we find that the diffusion approach generalizes remarkably well to larger inverse couplings and lattice sizes with negligible loss of accuracy while retaining moderately high acceptance rates.
Authors: Gionni Marchetti
Abstract: We address the intrinsic dimensionality (ID) of high-dimensional trajectories, comprising $n_s = 4\,000\,000$ data points, of the Fermi-Pasta-Ulam-Tsingou (FPUT) $\beta$ model with $N = 32$ oscillators. To this end, a deep autoencoder (DAE) model is employed to infer the ID in the weakly nonlinear regime ($\beta \lesssim 1$). We find that the trajectories lie on a nonlinear manifold of dimension $m^{\ast} = 2$ embedded in a $64$-dimensional phase space. The DAE further reveals that this dimensionality increases to $m^{\ast} = 3$ at $\beta = 1.1$, coinciding with a symmetry breaking transition, in which additional energy modes with even wave numbers $k = 2, 4$ become excited. Finally, we discuss the limitations of the linear approach based on principal component analysis (PCA), which fails to capture the underlying structure of the data and therefore yields unreliable results in most cases.
Authors: Shentong Mo, Zehua Chen, Jun Zhu
Abstract: Recent advances in video-audio (V-A) understanding and generation have increasingly relied on joint V-A embeddings, which serve as the foundation for tasks such as cross-modal retrieval and generation. While prior methods like CAVP effectively model semantic and temporal correspondences between modalities using contrastive objectives, their performance remains suboptimal. A key limitation is the insufficient modeling of the dense, multi-scale nature of both video and audio signals, correspondences often span fine- to coarse-grained spatial-temporal structures, which are underutilized in existing frameworks. To this end, we propose GMS-CAVP, a novel framework that combines Multi-Scale Video-Audio Alignment and Multi-Scale Spatial-Temporal Diffusion-based pretraining objectives to enhance V-A correspondence modeling. First, GMS-CAVP introduces a multi-scale contrastive learning strategy that captures semantic and temporal relations across varying granularities. Second, we go beyond traditional contrastive learning by incorporating a diffusion-based generative objective, enabling modality translation and synthesis between video and audio. This unified discriminative-generative formulation facilitates deeper cross-modal understanding and paves the way for high-fidelity generation. Extensive experiments on VGGSound, AudioSet, and Panda70M demonstrate that GMS-CAVP outperforms previous methods in generation and retrieval.
Authors: Soroosh Tayebi Arasteh, Mina Farajiamiri, Mahshad Lotfinia, Behrus Hinrichs-Puladi, Jonas Bienzeisler, Mohamed Alhaskir, Mirabela Rusu, Christiane Kuhl, Sven Nebelung, Daniel Truhn
Abstract: Differential privacy (DP) provides formal protection for sensitive data but typically incurs substantial losses in diagnostic performance. Model initialization has emerged as a critical factor in mitigating this degradation, yet the role of modern self-supervised learning under full-model DP remains poorly understood. Here, we present a large-scale evaluation of initialization strategies for differentially private medical image analysis, using chest radiograph classification as a representative benchmark with more than 800,000 images. Using state-of-the-art ConvNeXt models trained with DP-SGD across realistic privacy regimes, we compare non-domain-specific supervised ImageNet initialization, non-domain-specific self-supervised DINOv3 initialization, and domain-specific supervised pretraining on MIMIC-CXR, the largest publicly available chest radiograph dataset. Evaluations are conducted across five external datasets spanning diverse institutions and acquisition settings. We show that DINOv3 initialization consistently improves diagnostic utility relative to ImageNet initialization under DP, but remains inferior to domain-specific supervised pretraining, which achieves performance closest to non-private baselines. We further demonstrate that initialization choice strongly influences demographic fairness, cross-dataset generalization, and robustness to data scale and model capacity under privacy constraints. The results establish initialization strategy as a central determinant of utility, fairness, and generalization in differentially private medical imaging.
Authors: Mao-Lin Luo, Zi-Hao Zhou, Yi-Lin Zhang, Yuanyu Wan, Tong Wei, Min-Ling Zhang
Abstract: Continual learning for pre-trained vision-language models requires balancing three competing objectives: retaining pre-trained knowledge, preserving knowledge from a sequence of learned tasks, and maintaining the plasticity to acquire new knowledge. This paper presents a simple but effective approach called KeepLoRA to effectively balance these objectives. We first analyze the knowledge retention mechanism within the model parameter space and find that general knowledge is mainly encoded in the principal subspace, while task-specific knowledge is encoded in the residual subspace. Motivated by this finding, KeepLoRA learns new tasks by restricting LoRA parameter updates in the residual subspace to prevent interfering with previously learned capabilities. Specifically, we infuse knowledge for a new task by projecting its gradient onto a subspace orthogonal to both the principal subspace of pre-trained model and the dominant directions of previous task features. Our theoretical and empirical analyses confirm that KeepLoRA balances the three objectives and achieves state-of-the-art performance. The implementation code is available at https://github.com/MaolinLuo/KeepLoRA.
Authors: Adam Remaki, Christel G\'erardin, Eul\`alia Farr\'e-Maduell, Martin Krallinger, Xavier Tannier
Abstract: We present SynCABEL (Synthetic Contextualized Augmentation for Biomedical Entity Linking), a framework that addresses a central bottleneck in supervised biomedical entity linking (BEL): the scarcity of expert-annotated training data. SynCABEL leverages large language models to generate context-rich synthetic training examples for all candidate concepts in a target knowledge base, providing broad supervision without manual annotation. We demonstrate that SynCABEL, when combined with decoder-only models and guided inference establish new state-of-the-art results across three widely used multilingual benchmarks: MedMentions for English, QUAERO for French, and SPACCC for Spanish. Evaluating data efficiency, we show that SynCABEL reaches the performance of full human supervision using up to 60% less annotated data, substantially reducing reliance on labor-intensive and costly expert labeling. Finally, acknowledging that standard evaluation based on exact code matching often underestimates clinically valid predictions due to ontology redundancy, we introduce an LLM-as-a-judge protocol. This analysis reveals that SynCABEL significantly improves the rate of clinically valid predictions. Our synthetic datasets, models, and code are released to support reproducibility and future research.
Authors: Yucheng Xie, Fu Feng, Ruixiao Shi, Jing Wang, Yong Rui, Xin Geng
Abstract: The increasing scale and complexity of modern model parameters underscore the importance of pre-trained models. However, deployment often demands architectures of varying sizes, exposing limitations of conventional pre-training and fine-tuning. To address this, we propose SWEET, a self-supervised framework that performs constraint-based pre-training to enable scalable initialization in vision tasks. Instead of pre-training a fixed-size model, we learn a shared weight template and size-specific weight scalers under Tucker-based factorization, which promotes modularity and supports flexible adaptation to architectures with varying depths and widths. Target models are subsequently initialized by composing and reweighting the template through lightweight weight scalers, whose parameters can be efficiently learned from minimal training data. To further enhance flexibility in width expansion, we introduce width-wise stochastic scaling, which regularizes the template along width-related dimensions and encourages robust, width-invariant representations for improved cross-width generalization. Extensive experiments on \textsc{classification}, \textsc{detection}, \textsc{segmentation} and \textsc{generation} tasks demonstrate the state-of-the-art performance of SWEET for initializing variable-sized vision models.
Authors: Daniele Lizzio Bosco, Lukasz Cincio, Giuseppe Serra, M. Cerezo
Abstract: Compiling quantum circuits into Clifford+$T$ gates is a central task for fault-tolerant quantum computing using stabilizer codes. In the near term, $T$ gates will dominate the cost of fault tolerant implementations, and any reduction in the number of such expensive gates could mean the difference between being able to run a circuit or not. While exact synthesis is exponentially hard in the number of qubits, local synthesis approaches are commonly used to compile large circuits by decomposing them into substructures. However, composing local methods leads to suboptimal compilations in key metrics such as $T$-count or circuit depth, and their performance strongly depends on circuit representation. In this work, we address this challenge by proposing \textsc{Q-PreSyn}, a strategy that, given a set of local edits preserving circuit equivalence, uses a RL agent to identify effective sequences of such actions and thereby obtain circuit representations that yield a reduced $T$-count upon synthesis. Experimental results of our proposed strategy, applied on top of well-known synthesis algorithms, show up to a $20\%$ reduction in $T$-count on circuits with up to 25 qubits, without introducing any additional approximation error prior to synthesis.
Authors: Jyun-Ping Kao, Jiaxing Yang, C. -C. Jay Kuo, Jonghye Woo
Abstract: Echocardiography is a cornerstone for managing heart failure (HF), with Left Ventricular Ejection Fraction (LVEF) being a critical metric for guiding therapy. However, manual LVEF assessment suffers from high inter-observer variability, while existing Deep Learning (DL) models are often computationally intensive and data-hungry "black boxes" that impede clinical trust and adoption. Here, we propose a backpropagation-free multi-task Green Learning (MTGL) framework that performs simultaneous Left Ventricle (LV) segmentation and LVEF classification. Our framework integrates an unsupervised VoxelHop encoder for hierarchical spatio-temporal feature extraction with a multi-level regression decoder and an XG-Boost classifier. On the EchoNet-Dynamic dataset, our MTGL model achieves state-of-the-art classification and segmentation performance, attaining a classification accuracy of 94.3% and a Dice Similarity Coefficient (DSC) of 0.912, significantly outperforming several advanced 3D DL models. Crucially, our model achieves this with over an order of magnitude fewer parameters, demonstrating exceptional computational efficiency. This work demonstrates that the GL paradigm can deliver highly accurate, efficient, and interpretable solutions for complex medical image analysis, paving the way for more sustainable and trustworthy artificial intelligence in clinical practice.
Authors: M\'onica Ribero, Antonin Schrab, Arthur Gretton
Abstract: We propose a framework to construct practical kernel-based two-sample tests from the family of $f$-divergences. The test statistic is computed from the witness function of a regularized variational representation of the divergence, which we estimate using kernel methods. The proposed test is adaptive over hyperparameters such as the kernel bandwidth and the regularization parameter. We provide theoretical guarantees for statistical test power across our family of $f$-divergence estimates. While our test covers a variety of $f$-divergences, we bring particular focus to the Hockey-Stick divergence, motivated by its applications to differential privacy auditing and machine unlearning evaluation. For two-sample testing, experiments demonstrate that different $f$-divergences are sensitive to different localized differences, illustrating the importance of leveraging diverse statistics. For machine unlearning, we propose a relative test that distinguishes true unlearning failures from safe distributional variations.
Authors: Shir Rozenfeld, Rahul Pankajakshan, Itay Zloczower, Eyal Lenga, Gilad Gressel, Yisroel Mirsky
Abstract: Large language models (LLMs) are increasingly paired with activation-based monitoring to detect and prevent harmful behaviors that may not be apparent at the surface-text level. However, existing activation safety approaches, trained on broad misuse datasets, struggle with poor precision, limited flexibility, and lack of interpretability. This paper introduces a new paradigm: rule-based activation safety, inspired by rule-sharing practices in cybersecurity. We propose modeling activations as cognitive elements (CEs), fine-grained, interpretable factors such as ''making a threat'' and ''payment processing'', that can be composed to capture nuanced, domain-specific behaviors with higher precision. Building on this representation, we present a practical framework that defines predicate rules over CEs and detects violations in real time. This enables practitioners to configure and update safeguards without retraining models or detectors, while supporting transparency and auditability. Our results show that compositional rule-based activation safety improves precision, supports domain customization, and lays the groundwork for scalable, interpretable, and auditable AI governance. We will release GAVEL as an open-source framework and provide an accompanying automated rule creation tool.
Authors: TrungKhang Tran, TrungTin Nguyen, Gersende Fort, Tung Doan, Hien Duy Nguyen, Binh T. Nguyen, Florence Forbes, Christopher Drovandi
Abstract: Processing high-volume, streaming data is increasingly common in modern statistics and machine learning, where batch-mode algorithms are often impractical because they require repeated passes over the full dataset. This has motivated incremental stochastic estimation methods, including the incremental stochastic Expectation-Maximization (EM) algorithm formulated via stochastic approximation. In this work, we revisit and analyze an incremental stochastic variant of the Majorization-Minimization (MM) algorithm, which generalizes incremental stochastic EM as a special case. Our approach relaxes key EM requirements, such as explicit latent-variable representations, enabling broader applicability and greater algorithmic flexibility. We establish theoretical guarantees for the incremental stochastic MM algorithm, proving consistency in the sense that the iterates converge to a stationary point characterized by a vanishing gradient of the objective. We demonstrate these advantages on a softmax-gated mixture of experts (MoE) regression problem, for which no stochastic EM algorithm is available. Empirically, our method consistently outperforms widely used stochastic optimizers, including stochastic gradient descent, root mean square propagation, adaptive moment estimation, and second-order clipped stochastic optimization. These results support the development of new incremental stochastic algorithms, given the central role of softmax-gated MoE architectures in contemporary deep neural networks for heterogeneous data modeling. Beyond synthetic experiments, we also validate practical effectiveness on two real-world datasets, including a bioinformatics study of dent maize genotypes under drought stress that integrates high-dimensional proteomics with ecophysiological traits, where incremental stochastic MM yields stable gains in predictive performance.
Authors: Huy Trinh
Abstract: In this work, we study how to make mmWave radar presence detection more interpretable for Ambient Assisted Living (AAL) settings, where camera-based sensing raises privacy concerns. We propose a Generative Latent Alignment (GLA) framework that combines a lightweight convolutional variational autoencoder with a frozen CLIP text encoder to learn a low-dimensional latent representation of radar Range-Angle (RA) heatmaps. The latent space is softly aligned with two semantic anchors corresponding to "empty room" and "person present", and Grad-CAM is applied in this aligned latent space to visualize which spatial regions support each presence decision. On our mmWave radar dataset, we qualitatively observe that the "person present" class produces compact Grad-CAM blobs that coincide with strong RA returns, whereas "empty room" samples yield diffuse or no evidence. We also conduct an ablation study using unrelated text prompts, which degrades both reconstruction and localization, suggesting that radar-specific anchors are important for meaningful explanations in this setting.
Authors: Gijs Joppe Moens, Regina Beets-Tan, Eduardo H. P. Pooch
Abstract: Convolutional Neural Networks (CNNs) rely on fixed-size kernels scanning local patches, which limits their ability to capture global context or long-range dependencies without very deep architectures. Vision Transformers (ViTs), in turn, provide global connectivity but lack spatial inductive bias, depend on explicit positional encodings, and remain tied to the initial patch size. Bridging these limitations requires a representation that is both structured and global. We introduce SONIC (Spectral Oriented Neural Invariant Convolutions), a continuous spectral parameterisation that models convolutional operators using a small set of shared, orientation-selective components. These components define smooth responses across the full frequency domain, yielding global receptive fields and filters that adapt naturally across resolutions. Across synthetic benchmarks, large-scale image classification, and 3D medical datasets, SONIC shows improved robustness to geometric transformations, noise, and resolution shifts, and matches or exceeds convolutional, attention-based, and prior spectral architectures with an order of magnitude fewer parameters. These results demonstrate that continuous, orientation-aware spectral parameterisations provide a principled and scalable alternative to conventional spatial and spectral operators.
Authors: M. Naser Lessani, Zhenlong Li, Manzhu Yu, Helen Greatrex, Chan Shen
Abstract: The first law of geography is a cornerstone of spatial analysis, emphasizing that nearby and related locations tend to be more similar, however, defining what constitutes "near" and "related" remains challenging, as different phenomena exhibit distinct spatial patterns. Traditional local regression models, such as Geographically Weighted Regression (GWR) and Multiscale GWR (MGWR), quantify spatial relationships solely through geographic proximity. In an era of globalization and digital connectivity, however, geographic proximity alone may be insufficient to capture how locations are interconnected. To address this limitation, we propose a new multiscale local regression framework, termed M-SGWR, which characterizes spatial interaction across two dimensions: geographic proximity and attribute (variable) similarity. For each predictor, geographic and attribute-based weight matrices are constructed separately and then combined using an optimized parameter, alpha, which governs their relative contribution to local model fitting. Analogous to variable-specific bandwidths in MGWR, the optimal alpha varies by predictor, allowing the model to flexibly account for geographic, mixed, or non-spatial (remote similarity) effects. Results from two simulation experiments and one empirical application demonstrate that M-SGWR consistently outperforms GWR, SGWR, and MGWR across all goodness-of-fit metrics.
Authors: Shiwei Liu, Tianlong Chen, Zahra Atashgahi, Xiaohan Chen, Ghada Sokar, Elena Mocanu, Mykola Pechenizkiy, Zhangyang Wang, Decebal Constantin Mocanu
Abstract: The success of deep ensembles on improving predictive performance, uncertainty estimation, and out-of-distribution robustness has been extensively studied in the machine learning literature. Albeit the promising results, naively training multiple deep neural networks and combining their predictions at inference leads to prohibitive computational costs and memory requirements. Recently proposed efficient ensemble approaches reach the performance of the traditional deep ensembles with significantly lower costs. However, the training resources required by these approaches are still at least the same as training a single dense model. In this work, we draw a unique connection between sparse neural network training and deep ensembles, yielding a novel efficient ensemble learning framework called FreeTickets. Instead of training multiple dense networks and averaging them, we directly train sparse subnetworks from scratch and extract diverse yet accurate subnetworks during this efficient, sparse-to-sparse training. Our framework, FreeTickets, is defined as the ensemble of these relatively cheap sparse subnetworks. Despite being an ensemble method, FreeTickets has even fewer parameters and training FLOPs than a single dense model. This seemingly counter-intuitive outcome is due to the ultra training/inference efficiency of dynamic sparse training. FreeTickets surpasses the dense baseline in all the following criteria: prediction accuracy, uncertainty estimation, out-of-distribution (OoD) robustness, as well as efficiency for both training and inference. Impressively, FreeTickets outperforms the naive deep ensemble with ResNet50 on ImageNet using around only 1/5 of the training FLOPs required by the latter. We have released our source code at https://github.com/VITA-Group/FreeTickets.
Authors: Xi He, Max A. Little
Abstract: Algorithms for solving the linear classification problem have a long history, dating back at least to 1936 with linear discriminant analysis. For linearly separable data, many algorithms can obtain the exact solution to the corresponding 0-1 loss classification problem efficiently, but for data which is not linearly separable, it has been shown that this problem, in full generality, is NP-hard. Alternative approaches all involve approximations of some kind, such as the use of surrogates for the 0-1 loss (for example, the hinge or logistic loss), none of which can be guaranteed to solve the problem exactly. Finding an efficient, rigorously proven algorithm for obtaining an exact (i.e., globally optimal) solution to the 0-1 loss linear classification problem remains an open problem. By analyzing the combinatorial and incidence relations between hyperplanes and data points, we derive a rigorous construction algorithm, incremental cell enumeration (ICE), that can solve the 0-1 loss classification problem exactly in $O(N^{D+1})$. To the best of our knowledge, this is the first standalone algorithm-one that does not rely on general-purpose solvers-with rigorously proven guarantees for this problem. Moreover, we further generalize ICE to address the polynomial hypersurface classification problem in $O(N^{G+1})$ time, where $G$ is determined by both the data dimension and the polynomial hypersurface degree. The correctness of our algorithm is proved by the use of tools from the theory of hyperplane arrangements and oriented matroids. We demonstrate the effectiveness of our algorithm on real-world datasets, achieving optimal training accuracy for small-scale datasets and higher test accuracy on most datasets. Furthermore, our complexity analysis shows that the ICE algorithm offers superior computational efficiency compared with state-of-the-art branch-and-bound algorithm.
Authors: Yue Jian, Curtis Wu, Danny Reidenbach, Aditi S. Krishnapriyan
Abstract: Structure-based drug design (SBDD) aims to generate ligands that bind strongly and specifically to target protein pockets. Recent diffusion models have advanced SBDD by capturing the distributions of atomic positions and types, yet they often underemphasize binding affinity control during generation. To address this limitation, we introduce \textbf{\textnormal{\textbf{BADGER}}}, a general \textbf{binding-affinity guidance framework for diffusion models in SBDD}. \textnormal{\textbf{BADGER} }incorporates binding affinity awareness through two complementary strategies: (1) \textit{classifier guidance}, which applies gradient-based affinity signals during sampling in a plug-and-play fashion, and (2) \textit{classifier-free guidance}, which integrates affinity conditioning directly into diffusion model training. Together, these approaches enable controllable ligand generation guided by binding affinity. \textnormal{\textbf{BADGER} } can be added to any diffusion model and achieves up to a \textbf{60\% improvement in ligand--protein binding affinity} of sampled molecules over prior methods. Furthermore, we extend the framework to \textbf{multi-constraint diffusion guidance}, jointly optimizing for binding affinity, drug-likeness (QED), and synthetic accessibility (SA) to design realistic and synthesizable drug candidates.
Authors: Helder Rojas, Nilton Rojas, Espinoza J. B., Luis Huamanchumo
Abstract: This paper presents a novel approach for the output range estimation problem in Deep Neural Networks (DNNs) by integrating a Simulated Annealing (SA) algorithm tailored to operate within constrained domains and ensure convergence towards global optima. The method effectively addresses the challenges posed by the lack of local geometric information and the high non-linearity inherent to DNNs, making it applicable to a wide variety of architectures, with a special focus on Residual Networks (ResNets) due to their practical importance. Unlike existing methods, our algorithm imposes minimal assumptions on the internal architecture of neural networks, thereby extending its usability to complex models. Theoretical analysis guarantees convergence, while extensive empirical evaluations-including optimization tests involving functions with multiple local minima-demonstrate the robustness of our algorithm in navigating non-convex response surfaces. The experimental results highlight the algorithm's efficiency in accurately estimating DNN output ranges, even in scenarios characterized by high non-linearity and complex constraints. For reproducibility, Python codes and datasets used in the experiments are publicly available through our GitHub repository.
Authors: Chen Xu, Qiang Wang, Lijun Sun
Abstract: Travel time estimation is a key task in navigation apps and web mapping services. Existing deterministic and probabilistic methods, based on the assumption of trip independence, predominantly focus on modeling individual trips while overlooking trip correlations. However, real-world conditions frequently introduce strong correlations between trips, influenced by external and internal factors such as weather and the tendencies of drivers. To address this, we propose a deep hierarchical joint probabilistic model ProbETA for travel time estimation, capturing both inter-trip and intra-trip correlations. The joint distribution of travel times across multiple trips is modeled as a low-rank multivariate Gaussian, parameterized by learnable link representations estimated using the empirical Bayes approach. We also introduce a data augmentation method based on trip sub-sampling, allowing for fine-grained gradient backpropagation when learning link representations. During inference, our model estimates the probability distribution of travel time for a queried trip, conditional on spatiotemporally adjacent completed trips. Evaluation on two real-world GPS trajectory datasets demonstrates that ProbETA outperforms state-of-the-art deterministic and probabilistic baselines, with Mean Absolute Percentage Error decreasing by over 12.60%. Moreover, the learned link representations align with the physical network geometry, potentially making them applicable for other tasks.
Authors: Pratik Rathore, Zachary Frangella, Jiaming Yang, Micha{\l} Derezi\'nski, Madeleine Udell
Abstract: Kernel ridge regression (KRR) is a fundamental computational tool, appearing in problems that range from computational chemistry to health analytics, with a particular interest due to its starring role in Gaussian process regression. However, full KRR solvers are challenging to scale to large datasets: both direct (i.e., Cholesky decomposition) and iterative methods (i.e., PCG) incur prohibitive computational and storage costs. The standard approach to scale KRR to large datasets chooses a set of inducing points and solves an approximate version of the problem, inducing points KRR. However, the resulting solution tends to have worse predictive performance than the full KRR solution. In this work, we introduce a new solver, ASkotch, for full KRR that provides better solutions faster than state-of-the-art solvers for full and inducing points KRR. ASkotch is a scalable, accelerated, iterative method for full KRR that provably obtains linear convergence. Under appropriate conditions, we show that ASkotch obtains condition-number-free linear convergence. This convergence analysis rests on the theory of ridge leverage scores and determinantal point processes. ASkotch outperforms state-of-the-art KRR solvers on a testbed of 23 large-scale KRR regression and classification tasks derived from a wide range of application domains, demonstrating the superiority of full KRR over inducing points KRR. Our work opens up the possibility of as-yet-unimagined applications of full KRR across a number of disciplines.
Authors: Jinming Lou, Wenyang Luo, Yufan Liu, Bing Li, Xinmiao Ding, Weiming Hu, Yuming Li, Chenguang Ma
Abstract: Diffusion transformers have gained substantial interest in diffusion generative modeling due to their outstanding performance. However, their computational demands, particularly the quadratic complexity of attention mechanisms and multi-step inference processes, present substantial bottlenecks that limit their practical applications. To address these challenges, we propose TokenCache, a novel acceleration method that leverages the token-based multi-block architecture of transformers to reduce redundant computations. TokenCache tackles three critical questions: (1) Which tokens should be pruned and reused by the caching mechanism to eliminate redundancy? (2) Which blocks should be targeted for efficient caching? (3) At which time steps should caching be applied to balance speed and quality? In response to these challenges, TokenCache introduces a Cache Predictor that hierarchically addresses these issues by (1) Token pruning: assigning importance scores to each token to determine which tokens to prune and reuse; (2) Block selection: allocating pruning ratio to each block to adaptively select blocks for caching; (3) Temporal Scheduling: deciding at which time steps to apply caching strategies. Experimental results across various models demonstrate that TokenCache achieves an effective trade-off between generation quality and inference speed for diffusion transformers.
Authors: Pingbang Hu, Mahito Sugiyama
Abstract: We propose a simple yet novel data augmentation method for general data modalities based on energy-based modeling and principles from information geometry. Unlike most existing learning-based data augmentation methods, which rely on learning latent representations with generative models, our proposed framework enables an intuitive construction of a geometrically aware latent space that represents the structure of the data itself, supporting efficient and explicit encoding and decoding procedures. We then present and discuss how to design latent spaces that will subsequently control the augmentation with the proposed algorithm. Empirical results demonstrate that our data augmentation method achieves competitive performance in downstream tasks compared to other baselines, while offering fine-grained controllability that is lacking in the existing literature.
Authors: Jiayu Chen, Le Xu, Wentse Chen, Jeff Schneider
Abstract: Offline reinforcement learning (RL) is a powerful approach for data-driven decision-making and control. Compared to model-free methods, offline model-based reinforcement learning (MBRL) explicitly learns world models from a static dataset and uses them as surrogate simulators, improving the data efficiency and enabling the learned policy to potentially generalize beyond the dataset support. However, there could be various MDPs that behave identically on the offline dataset and dealing with the uncertainty about the true MDP can be challenging. In this paper, we propose modeling offline MBRL as a Bayes Adaptive Markov Decision Process (BAMDP), which is a principled framework for addressing model uncertainty. We further propose a novel Bayes Adaptive Monte-Carlo planning algorithm capable of solving BAMDPs in continuous state and action spaces with stochastic transitions. This planning process is based on Monte Carlo Tree Search and can be integrated into offline MBRL as a policy improvement operator in policy iteration. Our "RL + Search" framework follows in the footsteps of superhuman AIs like AlphaZero, improving on current offline MBRL methods by incorporating more computation input. The proposed algorithm significantly outperforms state-of-the-art offline RL methods on twelve D4RL MuJoCo tasks and three challenging, stochastic tokamak control tasks. The codebase is available at: https://github.com/LucasCJYSDL/Offline-RL-Kit.
Authors: Loris Gaven, Clement Romac, Thomas Carta, Sylvain Lamprier, Olivier Sigaud, Pierre-Yves Oudeyer
Abstract: The past years have seen Large Language Models (LLMs) strive not only as generative models but also as agents solving textual sequential decision-making tasks. When facing complex environments where their zero-shot abilities are insufficient, recent work showed online Reinforcement Learning (RL) could be used for the LLM agent to discover and learn efficient strategies interactively. However, most prior work sticks to on-policy algorithms, which greatly reduces the scope of methods such agents could use for both exploration and exploitation, such as experience replay and hindsight relabeling. Yet, such methods may be key for LLM learning agents, and in particular when designing autonomous intrinsically motivated agents sampling and pursuing their own goals (i.e. autotelic agents). This paper presents and studies an adaptation of Soft Actor-Critic and hindsight relabeling to LLM agents. Our method not only paves the path towards autotelic LLM agents that learn online but can also outperform on-policy methods in more classic multi-goal RL environments.
Authors: Matthew J. Vowels, Mathieu Rochat, Sina Akbari
Abstract: Artificial Neural Networks (ANNs), including fully-connected networks and transformers, are highly flexible and powerful function approximators, widely applied in fields like computer vision and natural language processing. However, their inability to inherently respect causal structures can limit their robustness, making them vulnerable to covariate shift and difficult to interpret/explain. This poses significant challenges for their reliability in real-world applications. In this paper, we introduce Causal Transformers (CaTs), a general model class designed to operate under predefined causal constraints, as specified by a Directed Acyclic Graph (DAG). CaTs retain the powerful function approximation abilities of traditional neural networks while adhering to the underlying structural constraints, improving robustness, reliability, and interpretability at inference time. This approach opens new avenues for deploying neural networks in more demanding, real-world scenarios where robustness and explainability is critical.
Authors: Chunyuan Deng, Zhiqi Li, Roy Xie, Ruidi Chang, Hanjie Chen
Abstract: The prevailing question in LM performing arithmetic is whether these models learn to truly compute or if they simply master superficial pattern matching. In this paper, we argues for the latter, presenting evidence that LMs act as greedy symbolic learners, prioritizing the simplest possible shortcuts to fit the stats of dataset to solve arithmetic tasks. To investigate this, we introduce subgroup induction, a practical framework adapted from Solomonoff Induction (SI), one of the most powerful universal predictors. Our framework analyzes arithmetic problems by breaking them down into subgroups-minimal mappings between a few input digits and a single output digit. Our primary metric, subgroup quality, measures the viability of these shortcuts. Experiments reveal a distinct U-shaped accuracy pattern in multi-digit multiplication: LMs quickly master the first and last output digits while struggling with those in the middle. We demonstrate this U-shape is not coincidental; it perfectly mirrors the quality of the simplest possible subgroups, those requiring the fewest input tokens. This alignment suggests a core learning mechanism: LMs first learn easy, low-token shortcuts and only incorporate more complex, multi-token patterns as training progresses. They do not learn the algorithm of multiplication but rather a hierarchy of increasingly complex symbol-to-symbol mappings. Ultimately, our findings suggest that the path to arithmetic mastery for LMs is not paved with algorithms, but with a cascade of simple, hierarchically-learned symbolic shortcuts.
Authors: Juyong Lee, Dongyoon Hahm, June Suk Choi, W. Bradley Knox, Kimin Lee
Abstract: Autonomous agents powered by large language models (LLMs) show promising potential in assistive tasks across various domains, including mobile device control. As these agents interact directly with personal information and device settings, ensuring their safe and reliable behavior is crucial to prevent undesirable outcomes. However, no benchmark exists for standardized evaluation of the safety of mobile device-control agents. In this work, we introduce MobileSafetyBench, a benchmark designed to evaluate the safety of device-control agents within a realistic mobile environment based on Android emulators. We develop a diverse set of tasks involving interactions with various mobile applications, including messaging and banking applications, challenging agents with managing risks encompassing misuse and negative side effects. These tasks include tests to evaluate the safety of agents in daily scenarios as well as their robustness against indirect prompt injection attacks. Our experiments demonstrate that baseline agents, based on state-of-the-art LLMs, often fail to effectively prevent harm while performing the tasks. To mitigate these safety concerns, we propose a prompting method that encourages agents to prioritize safety considerations. While this method shows promise in promoting safer behaviors, there is still considerable room for improvement to fully earn user trust. This highlights the urgent need for continued research to develop more robust safety mechanisms in mobile environments.
Authors: Arham Khan, Robert Underwood, Carlo Siebenschuh, Yadu Babuji, Aswathy Ajith, Kyle Hippe, Ozan Gokdemir, Alexander Brace, Kyle Chard, Ian Foster
Abstract: Contemporary large language model (LLM) training pipelines require the assembly of internet-scale databases full of text data from a variety of sources (e.g., web, academic, and publishers). Preprocessing these datasets via deduplication -- detecting and eliminating additional instances of the same content -- is a major focus for assembling and curating training datasets for LLMs. Unrestrained, duplicates in the training dataset increase training costs and lead to undesirable properties such as memorization in trained models or cheating on evaluation. Unfortunately, contemporary approaches to document-level deduplication are either unreliable at accurately identifying duplicate documents or extremely expensive in terms of both runtime and memory. We propose LSHBloom, an extension to MinhashLSH, which replaces the expensive LSHIndex with lightweight Bloom filters. LSHBloom demonstrates the same state-of-the-art deduplication performance as MinhashLSH, with only a marginal increase in false positives (near zero in our experiments), while boasting competitive runtime (12$\times$ faster than MinhashLSH on peS2o) and, crucially, using 18$\times$ less disk space than MinhashLSH (as measured on peS2o). Based on extrapolation, we show that this advantage in space and runtime remains even at the extreme scale of several billion documents. LSHBloom allows practitioners to access the deduplication quality of MinHashLSH at scales that are normally only tractable for less sophisticated, heuristic solutions. As a result, LSHBloom promises to enable scaling high-quality document deduplication to internet-scale text datasets.
Authors: Tiejin Chen, Kaishen Wang, Hua Wei
Abstract: Jailbreaking methods, which induce Multi-modal Large Language Models (MLLMs) to output harmful responses, raise significant safety concerns. Among these methods, gradient-based approaches, which use gradients to generate malicious prompts, have been widely studied due to their high success rates in white-box settings, where full access to the model is available. However, these methods have notable limitations: they require white-box access, which is not always feasible, and involve high memory usage. To address scenarios where white-box access is unavailable, attackers often resort to transfer attacks. In transfer attacks, malicious inputs generated using white-box models are applied to black-box models, but this typically results in reduced attack performance. To overcome these challenges, we propose Zer0-Jack, a method that bypasses the need for white-box access by leveraging zeroth-order optimization. We propose patch coordinate descent to efficiently generate malicious image inputs to directly attack black-box MLLMs, which significantly reduces memory usage further. Through extensive experiments, Zer0-Jack achieves a high attack success rate across various models, surpassing previous transfer-based methods and performing comparably with existing white-box jailbreak techniques. Notably, Zer0-Jack achieves a 95\% attack success rate on MiniGPT-4 with the Harmful Behaviors Multi-modal Dataset on a black-box setting, demonstrating its effectiveness. Additionally, we show that Zer0-Jack can directly attack commercial MLLMs such as GPT-4o. Codes are provided in the supplement.
Authors: HanQin Cai, Chandra Kundu, Jialin Liu, Wotao Yin
Abstract: Robust matrix completion (RMC) is a widely used machine learning tool that simultaneously tackles two critical issues in low-rank data analysis: missing data entries and extreme outliers. This paper proposes a novel scalable and learnable non-convex approach, coined Learned Robust Matrix Completion (LRMC), for large-scale RMC problems. LRMC enjoys low computational complexity with linear convergence. Motivated by the proposed theorem, the free parameters of LRMC can be effectively learned via deep unfolding to achieve optimum performance. Furthermore, this paper proposes a flexible feedforward-recurrent-mixed neural network framework that extends deep unfolding from fix-number iterations to infinite iterations. The superior empirical performance of LRMC is verified with extensive experiments against state-of-the-art on synthetic datasets and real applications, including video background subtraction, ultrasound imaging, face modeling, and cloud removal from satellite imagery.
Authors: Shi Bin Hoo, Samuel M\"uller, David Salinas, Frank Hutter
Abstract: Recent progress in foundation models has enabled strong zero-shot performance for time series forecasting. In this work, we show that such capabilities can also emerge from tabular foundation models. We introduce TabPFN-TS, a simple method that treats forecasting as a tabular regression problem by combining lightweight temporal featurization with the pretrained TabPFN-v2. This formulation requires no time-series-specific pretraining and naturally supports both univariate and covariate-informed forecasting. Despite its compact size (11M parameters), TabPFN-TS achieves state-of-the-art performance on covariate-informed forecasting and competitive accuracy on univariate forecasting across the GIFT-Eval and fev-bench benchmarks. We further provide controlled analyses examining how the model interprets temporal structure, how featurization choices affect accuracy, and how forecasts change under alternative tabular backbones. Together, our results demonstrate that tabular foundation models--when paired with suitable temporal features--offer an efficient and versatile alternative for forecasting, bridging tabular and time-series learning within a unified framework. Code is available at https://github.com/PriorLabs/tabpfn-time-series.
Authors: KaiHui Huang, RunQing Wu, JinHui Sheng, HanYi Zhang, Ling Ge, JinYu Guo, Fei Ye
Abstract: Continual learning has emerged as a pivotal area of research, primarily due to its advantageous characteristic that allows models to persistently acquire and retain information. However, catastrophic forgetting can severely impair model performance. In this study, we address network forgetting by introducing a novel framework termed Optimally-Weighted Maximum Mean Discrepancy (OWMMD), which imposes penalties on representation alterations via a Multi-Level Feature Matching Mechanism (MLFMM). Furthermore, we propose an Adaptive Regularization Optimization (ARO) strategy to refine the adaptive weight vectors, which autonomously assess the significance of each feature layer throughout the optimization process, The proposed ARO approach can relieve the over-regularization problem and promote the future task learning. We conduct a comprehensive series of experiments, benchmarking our proposed method against several established baselines. The empirical findings indicate that our approach achieves state-of-the-art performance.
Authors: Thomas Heap, Tim Lawson, Lucy Farnik, Laurence Aitchison
Abstract: Sparse autoencoders (SAEs) are widely used to extract sparse, interpretable latents from transformer activations. We test whether commonly used SAE quality metrics and automatic explanation pipelines can distinguish trained transformers from randomly initialized ones (e.g., where parameters are sampled i.i.d. from a Gaussian). Over a wide range of Pythia model sizes and multiple randomization schemes, we find that, in many settings, SAEs trained on randomly initialized transformers produce auto-interpretability scores and reconstruction metrics that are similar to those from trained models. These results show that high aggregate auto-interpretability scores do not, by themselves, guarantee that learned, computationally relevant features have been recovered. We therefore recommend treating common SAE metrics as useful but insufficient proxies for mechanistic interpretability and argue for routine randomized baselines and targeted measures of feature 'abstractness'.
Authors: Marten Lienen, Marcel Kollovieh, Stephan G\"unnemann
Abstract: We derive a novel generative model from iterative Gaussian posterior inference. By treating the generated sample as an unknown variable, we can formulate the sampling process in the language of Bayesian probability. Our model uses a sequence of prediction and posterior update steps to iteratively narrow down the unknown sample starting from a broad initial belief. In addition to a rigorous theoretical analysis, we establish a connection between our model and diffusion models and show that it includes Bayesian Flow Networks (BFNs) as a special case. In our experiments, we demonstrate that our model improves sample quality on ImageNet32 over both BFNs and the closely related Variational Diffusion Models, while achieving equivalent log-likelihoods on ImageNet32 and ImageNet64. Find our code at https://github.com/martenlienen/bsi.
Authors: Xiangfei Qiu, Hanyin Cheng, Xingjian Wu, Junkai Lu, Jilin Hu, Chenjuan Guo, Christian S. Jensen, Bin Yang
Abstract: Multivariate Time Series Forecasting (MTSF) plays a crucial role across diverse fields, ranging from economic, energy, to traffic. In recent years, deep learning has demonstrated outstanding performance in MTSF tasks. In MTSF, modeling the correlations among different channels is critical, as leveraging information from other related channels can significantly improve the prediction accuracy of a specific channel. This study systematically reviews the channel modeling strategies for time series and proposes a taxonomy organized into three hierarchical levels: the strategy perspective, the mechanism perspective, and the characteristic perspective. On this basis, we provide a structured analysis of these methods and conduct an in-depth examination of the advantages and limitations of different channel strategies. Finally, we summarize and discuss some future research directions to provide useful research guidance. Moreover, we maintain an up-to-date Github repository (https://github.com/decisionintelligence/CS4TS) which includes all the papers discussed in the survey.
Authors: Kausik Lakkaraju, Rachneet Kaur, Parisa Zehtabi, Sunandita Patra, Zhen Zeng, Siva Likitha Valluru, Biplav Srivastava, Marco Valtorta
Abstract: AI models, including both time-series-specific and general-purpose Foundation Models (FMs), have demonstrated strong potential in time-series forecasting across sectors like finance. However, these models are highly sensitive to input perturbations, which can lead to prediction errors and undermine trust among stakeholders, including investors and analysts. To address this challenge, we propose a causally grounded rating framework to systematically evaluate model robustness by analyzing statistical and confounding biases under various noisy and erroneous input scenarios. Our framework is applied to a large-scale experimental setup involving stock price data from multiple industries and evaluates both uni-modal and multi-modal models, including Vision Transformer-based (ViT) models and FMs. We introduce six types of input perturbations and twelve data distributions to assess model performance. Results indicate that multi-modal and time-series-specific FMs demonstrate greater robustness and accuracy compared to general-purpose models. Further, to validate our framework's usability, we conduct a user study showcasing time-series models' prediction errors along with our computed ratings. The study confirms that our ratings reduce the difficulty for users in comparing the robustness of different models. Our findings can help stakeholders understand model behaviors in terms of robustness and accuracy for better decision-making even without access to the model weights and training data, i.e., black-box settings.
Authors: Zetian Sun, Dongfang Li, Baotian Hu, Jun Yu, Min Zhang
Abstract: In the Large Language Model(LLM) reasoning scenario, people often estimate state value via Monte Carlo sampling. Though Monte Carlo estimation is an elegant method with less inductive bias, noise and errors are inevitably introduced due to the limited sampling. To handle the problem, we inject the structural prior into the value representation and transfer the scalar value into the expectation of a pre-defined categorical distribution, representing the noise and errors from a distribution perspective. Specifically, by treating the result of Monte Carlo sampling as a single sample from the prior ground-truth Binomial distribution, we quantify the sampling error as the mismatch between posterior estimated distribution and ground-truth distribution, which is thus optimized via distribution selection optimization. We test the performance of value-based process verifiers on Best-of-N task and Beam search task. Compared with the scalar value representation, we show that reasonable structural prior injection induced by different objective functions or optimization methods can improve the performance of value-based process verifiers for about 1$\sim$2 points at little-to-no cost. We also show that under different structural prior, the verifiers' performances vary greatly despite having the same optimal solution, indicating the importance of reasonable structural prior injection.
Authors: Yuxiang Wang, Xinnan Dai, Wenqi Fan, Yao Ma
Abstract: In recent years, large language models (LLMs) have emerged as promising candidates for graph tasks. Many studies leverage natural language to describe graphs and apply LLMs for reasoning, yet most focus narrowly on performance benchmarks without fully comparing LLMs to graph learning models or exploring their broader potential. In this work, we present a comprehensive study of LLMs on graph learning tasks, evaluating both off-the-shelf and instruction-tuned models across a variety of scenarios. Beyond accuracy, we discuss data leakage concerns and computational overhead, and assess their performance under few-shot/zero-shot settings, domain transfer, structural understanding, and robustness. Our findings show that LLMs, particularly those with instruction tuning, greatly outperform traditional graph learning models in few-shot settings, exhibit strong domain transferability, and demonstrate excellent generalization and robustness. Our study highlights the broader capabilities of LLMs in graph learning and provides a foundation for future research.
Authors: Weilin Chen, Ruichu Cai, Jie Qiao, Yuguang Yan, Jos\'e Miguel Hern\'andez-Lobato
Abstract: Estimating causal effects under networked interference from observational data is a crucial yet challenging problem. Most existing methods mainly rely on the networked unconfoundedness assumption, which guarantees the identification of networked effects. However, this assumption is often violated due to the latent confounders inherent in observational data, thereby hindering the identification of networked effects. To address this issue, we leverage the rich interaction patterns between units in networks, which provide valuable information for recovering these latent confounders. Building on this insight, we develop a confounder recovery framework that explicitly characterizes three categories of latent confounders in networked settings: those affecting only the unit, those affecting only the unit's neighbors, and those influencing both. Based on this framework, we design a networked effect estimator using identifiable representation learning techniques. From a theoretical standpoint, we prove the identifiability of all three types of latent confounders and, by leveraging the recovered confounders, establish a formal identification result for networked effects. Extensive experiments validate our theoretical findings and demonstrate the effectiveness of the proposed method.
Authors: Pranjal Awasthi, Sreenivas Gollapudi, Ravi Kumar, Kamesh Munagala
Abstract: In zeroth-order optimization, we seek to minimize a function $d(\cdot)$, which may encode combinatorial feasibility, using only function evaluations. We focus on the setting where solutions must also satisfy qualitative constraints or conform to a complex prior distribution. To address this, we introduce a new framework in which such constraints are represented by an initial generative prior $\L(\cdot)$, for example, a Large Language Model (LLM). The objective is to find solutions $s$ that minimize $d(s)$ while having high probability under $\L(s)$, effectively sampling from a target distribution proportional to $\L(s) \cdot e^{-T \cdot d(s)}$ for a temperature parameter $T$. While this framework aligns with classical Model-Based Optimization (e.g., the Cross-Entropy method), existing theory is ill-suited for deriving sample complexity bounds in black-box deep generative models. We therefore propose a novel learning assumption, which we term \emph{coarse learnability}, where an agent with access to a polynomial number of samples can learn a model whose point-wise density approximates the target within a polynomial factor. Leveraging this assumption, we design an iterative algorithm that employs a Metropolis-Hastings correction to provably approximate the target distribution using a polynomial number of samples. To the best of our knowledge, this is one of the first works to establish such sample-complexity guarantees for model-based optimization with deep generative priors. We provide two lines of evidence supporting the coarse learnability assumption. Theoretically, we show that maximum likelihood estimation naturally induces the required coverage properties, holding for both standard exponential families and for misspecified models. Empirically, we demonstrate that LLMs can adapt their learned distributions to zeroth-order feedback to solve combinatorial optimization problems.
Authors: Manar D. Samad, Kazi Fuad B. Akhter, Shourav B. Rabbani, Ibna Kowsar
Abstract: Tabular data sets with varying missing values are prepared for machine learning using an arbitrary imputation strategy. Synthetic values generated by imputation models often raise concerns regarding data quality and the reliability of data-driven outcomes. To address these concerns, this article proposes an imputation-free incremental attention learning (IFIAL) method for tabular data with missing values. A pair of attention masks is derived and retrofitted to a transformer to directly streamline tabular data without imputing or initializing missing values. The proposed method incrementally learns partitions of overlapping and fixed-size feature sets to enhance the performance of the transformer. The average classification performance rank order across 17 diverse tabular data sets highlights the superiority of IFIAL over 11 state-of-the-art learning methods with or without missing value imputations. Additional experiments corroborate the robustness of IFIAL to varying types and proportions of missing data, demonstrating its superiority over methods that rely on explicit imputations. A feature partition size equal to one-half the original feature space yields the best trade-off between computational efficiency and predictive performance. IFIAL is one of the first solutions that enables deep attention models to learn directly from tabular data, eliminating the need to impute missing values. %without the need for imputing missing values. The source code for this paper is publicly available.
Authors: Francesco Spinnato, Cristiano Landi
Abstract: Irregular temporal data, characterized by varying recording frequencies, differing observation durations, and missing values, presents significant challenges across fields like mobility, healthcare, and environmental science. Existing research communities often overlook or address these challenges in isolation, leading to fragmented tools and methods. To bridge this gap, we introduce a unified framework, and the first standardized dataset repository for irregular time series classification, built on a common array format to enhance interoperability. This repository comprises 34 datasets on which we benchmark 12 classifier models from diverse domains and communities. This work aims to centralize research efforts and enable a more robust evaluation of irregular temporal data analysis methods.
Authors: Qin-Cheng Zheng, Shao-Qun Zhang, Shen-Huan Lyu, Yuan Jiang, Zhi-Hua Zhou
Abstract: Isolation Forest (iForest) stands out as a widely-used unsupervised anomaly detector, primarily owing to its remarkable runtime efficiency and superior performance in large-scale tasks. Despite its widespread adoption, a theoretical foundation explaining iForest's success remains unclear. This paper focuses on the inductive bias of iForest, which theoretically elucidates under what circumstances and to what extent iForest works well. The key is to formulate the growth process of iForest, where the split dimensions and split values are randomly selected. We model the growth process of iForest as a random walk, enabling us to derive the expected depth function, which is the outcome of iForest, using transition probabilities. The case studies reveal key inductive biases: iForest exhibits lower sensitivity to central anomalies while demonstrating greater parameter adaptability compared to $k$-Nearest Neighbor. Our study provides a theoretical understanding of the effectiveness of iForest and establishes a foundation for further theoretical exploration.
Authors: Andrej Schwanke, Lyubomir Ivanov, David Salinas, Fabio Ferreira, Aaron Klein, Frank Hutter, Arber Zela
Abstract: Large Language Models (LLMs) have recently emerged as effective surrogate models and candidate generators within global optimization frameworks for expensive blackbox functions. Despite promising results, LLM-based methods often struggle in high-dimensional search spaces or when lacking domain-specific priors, leading to sparse or uninformative suggestions. To overcome these limitations, we propose HOLLM, a novel global optimization algorithm that enhances LLM-driven sampling by partitioning the search space into promising subregions. Each subregion acts as a ``meta-arm'' selected via a bandit-inspired scoring mechanism that effectively balances exploration and exploitation. Within each selected subregion, an LLM then proposes high-quality candidate points, without any explicit domain knowledge. Empirical evaluation on standard optimization benchmarks shows that HOLLM consistently matches or surpasses leading global optimization methods, while substantially outperforming global LLM-based sampling strategies.
Authors: Guruprerana Shabadi, Rajeev Alur
Abstract: From software development to robot control, modern agentic systems decompose complex objectives into a sequence of subtasks and choose a set of specialized AI agents to complete them. We formalize agentic workflows as directed acyclic graphs, called agent graphs, where edges represent AI agents and paths correspond to feasible compositions of agents. Real-world deployment requires selecting agent compositions that not only maximize task success but also minimize violations of safety, fairness, and privacy requirements which demands a careful analysis of the low-probability (tail) behaviors of compositions of agents. In this work, we consider risk minimization over the set of feasible agent compositions and seek to minimize the value-at-risk and the conditional value-at-risk of the loss distribution of the agent composition where the loss quantifies violations of these requirements. We introduce an efficient algorithm which traverses the agent graph and finds a near-optimal composition of agents. It uses a dynamic programming approach to approximate the value-at-risk of agent compositions by exploiting a union bound. Furthermore, we prove that the approximation is near-optimal asymptotically for a broad class of practical loss functions. We also show how our algorithm can be used to approximate the conditional value-at-risk as a byproduct. To evaluate our framework, we consider a suite of video game-like control benchmarks that require composing several agents trained with reinforcement learning and demonstrate our algorithm's effectiveness in approximating the value-at-risk and identifying the optimal agent composition.
Authors: Artin Tajdini, Jonathan Scarlett, Kevin Jamieson
Abstract: We study stochastic linear bandits with heavy-tailed rewards, where the rewards have a finite $(1+\epsilon)$-absolute central moment bounded by $\upsilon$ for some $\epsilon \in (0,1]$. We improve both upper and lower bounds on the minimax regret compared to prior work. When $\upsilon = \mathcal{O}(1)$, the best prior known regret upper bound is $\tilde{\mathcal{O}}(d T^{\frac{1}{1+\epsilon}})$. While a lower with the same scaling has been given, it relies on a construction using $\upsilon = \mathcal{O}(d)$, and adapting the construction to the bounded-moment regime with $\upsilon = \mathcal{O}(1)$ yields only a $\Omega(d^{\frac{\epsilon}{1+\epsilon}} T^{\frac{1}{1+\epsilon}})$ lower bound. This matches the known rate for multi-armed bandits and is generally loose for linear bandits, in particular being $\sqrt{d}$ below the optimal rate in the finite-variance case ($\epsilon = 1$). We propose a new elimination-based algorithm guided by experimental design, which achieves regret $\tilde{\mathcal{O}}(d^{\frac{1+3\epsilon}{2(1+\epsilon)}} T^{\frac{1}{1+\epsilon}})$, thus improving the dependence on $d$ for all $\epsilon \in (0,1)$ and recovering a known optimal result for $\epsilon = 1$. We also establish a lower bound of $\Omega(d^{\frac{2\epsilon}{1+\epsilon}} T^{\frac{1}{1+\epsilon}})$, which strictly improves upon the multi-armed bandit rate and highlights the hardness of heavy-tailed linear bandit problems. For finite action sets, we derive similarly improved upper and lower bounds for regret. Finally, we provide action set dependent regret upper bounds showing that for some geometries, such as $l_p$-norm balls for $p \le 1 + \epsilon$, we can further reduce the dependence on $d$, and we can handle infinite-dimensional settings via the kernel trick, in particular establishing new regret bounds for the Mat\'ern kernel that are the first to be sublinear for all $\epsilon \in (0, 1]$.
Authors: Shijian Xu, Marcello Massimo Negri, Volker Roth
Abstract: Deep learning has achieved remarkable success across many domains, but it has also created a growing demand for interpretability in model predictions. Although many explainable machine learning methods have been proposed, post-hoc explanations lack guaranteed fidelity and are sensitive to hyperparameter choices, highlighting the appeal of inherently interpretable models. For example, linear regression provides clear feature effects through its coefficients. However, such models are often outperformed by more complex neural networks (NNs) that usually lack inherent interpretability. To address this dilemma, we introduce NIMO, a framework that combines inherent interpretability with the expressive power of neural networks. Building on the simple linear regression, NIMO is able to provide flexible and intelligible feature effects. Relevantly, we develop an optimization method based on parameter elimination, that allows for optimizing the NN parameters and linear coefficients effectively and efficiently. By relying on adaptive ridge regression we can easily incorporate sparsity as well. We show empirically that our model can provide faithful and intelligible feature effects while maintaining good predictive performance.
Authors: Ruiyang Zhou, Shuozhe Li, Amy Zhang, Liu Leqi
Abstract: Self-improvement via RL often fails on complex reasoning tasks because GRPO-style post-training methods rely on the model's initial ability to generate positive samples. Without guided exploration, these approaches merely reinforce what the model already knows (distribution-sharpening) rather than enabling the model to solve problems where it initially generates no correct solutions. To unlock reasoning ability in such settings, the model must explore new reasoning trajectories beyond its current output distribution. Such exploration requires access to sufficiently good positive samples to guide the learning. While expert demonstrations seem like a natural solution, we find that they are often ineffective in RL post-training. Instead, we identify two key properties of effective positive samples: they should (1) be likely under the current policy, and (2) increase the model's likelihood of predicting the correct answer. Based on these insights, we propose $\textbf{Self-Explanation Policy Optimization (ExPO)}$-a simple and modular framework that generates such samples by conditioning on the ground-truth answer. It can be integrated with popular RL training methods like GRPO and DPO. ExPO enables efficient exploration and guides the model to produce reasoning trajectories more aligned with its policy than expert-written CoTs, while ensuring higher quality than its own (incorrect) samples. Experiments show that ExPO improves both learning efficiency and final performance on reasoning benchmarks, surpassing expert-demonstration-based methods in challenging settings such as MATH level-5, where the model initially struggles the most. Code is available at https://github.com/HumainLab/ExPO_rl_reasoning_by_explanation .
URLs: https://github.com/HumainLab/ExPO_rl_reasoning_by_explanation
Authors: Rui Li, Xiaoyun Zhi, Jinxin Chi, Menghan Yu, Lixin Huang, Jia Zhu, Weilun Zhang, Xing Ma, Wenjia Liu, Zhicheng Zhu, Daowen Luo, Zuquan Song, Xin Yin, Chao Xiang, Shuguang Wang, Wencong Xiao, Gene Cooperman
Abstract: Large Language Models (LLMs) have become a cornerstone of modern AI, driving breakthroughs in natural language processing and expanding into multimodal jobs involving images, audio, and video. As with most computational software, it is important to distinguish between ordinary runtime performance and startup overhead. Prior research has focused on runtime performance: improving training efficiency and stability. This work focuses instead on the increasingly critical issue of startup overhead in training: the delay before training jobs begin execution. Startup overhead is particularly important in large, industrial-scale LLMs, where failures occur more frequently and multiple teams operate in iterative update-debug cycles. In one of our training clusters, more than 3.5% of GPU time is wasted due to startup overhead alone. In this work, we present the first in-depth characterization of LLM training startup overhead based on real production data. We analyze the components of startup cost, quantify its direct impact, and examine how it scales with job size. These insights motivate the design of Bootseer, a system-level optimization framework that addresses three primary startup bottlenecks: (a) container image loading, (b) runtime dependency installation, and (c) model checkpoint resumption. To mitigate these bottlenecks, Bootseer introduces three techniques: (a) hot block record-and-prefetch, (b) dependency snapshotting, and (c) striped HDFS-FUSE. Bootseer has been deployed in a production environment and evaluated on real LLM training workloads, demonstrating a 50% reduction in startup overhead.
Authors: Alejandro Rodriguez-Garcia, Anindya Ghosh, Srikanth Ramaswamy
Abstract: Recent work in continual learning has highlighted the stability gap -- a temporary performance drop on previously learned tasks when new ones are introduced. This phenomenon reflects a mismatch between rapid adaptation and strong retention at task boundaries, underscoring the need for optimization mechanisms that balance plasticity and stability over abrupt distribution changes. While optimizers such as momentum-SGD and Adam introduce implicit multi-timescale behavior, they still exhibit pronounced stability gaps. Importantly, these gaps persist even under ideal joint training, making it crucial to study them in this setting to isolate their causes from other sources of forgetting. Motivated by how noradrenergic (neuromodulatory) bursts transiently increase neuronal gain under uncertainty, we introduce a dynamic gain scaling mechanism as a two-timescale optimization technique that balances adaptation and retention by modulating effective learning rates and flattening the local landscape through an effective reparameterization. Across domain- and class-incremental MNIST, CIFAR, and mini-ImageNet benchmarks under task-agnostic joint training, dynamic gain scaling effectively attenuates stability gaps while maintaining competitive accuracy, improving robustness at task transitions.
Authors: Chuanyue Yu, Kuo Zhao, Yuhan Li, Heng Chang, Mingjian Feng, Xiangzhe Jiang, Yufei Sun, Jia Li, Yuzhi Zhang, Jianxin Li, Ziwei Zhang
Abstract: Graph Retrieval-Augmented Generation (GraphRAG) has shown great effectiveness in enhancing the reasoning abilities of LLMs by leveraging graph structures for knowledge representation and modeling complex real-world relationships. However, existing GraphRAG methods still face significant bottlenecks when handling complex problems that require multi-hop reasoning, as their query and retrieval phases are largely based on pre-defined heuristics and do not fully utilize the reasoning potentials of LLMs. To address this problem, we propose GraphRAG-R1, an adaptive GraphRAG framework by training LLMs with process-constrained outcome-based reinforcement learning (RL) to enhance the multi-hop reasoning ability. Our method can decompose complex problems, autonomously invoke retrieval tools to acquire necessary information, and perform effective reasoning. Specifically, we utilize a modified version of Group Relative Policy Optimization (GRPO) that supports rollout-with-thinking capability. Next, we design two process-constrained reward functions. To handle the shallow retrieval problem, we design a Progressive Retrieval Attenuation (PRA) reward to encourage essential retrievals. Then, to handle the over-thinking problem, we design Cost-Aware F1 (CAF) reward to balance the model performance with computational costs. We further design a phase-dependent training strategy, containing three training stages corresponding to cold start and these two rewards. Lastly, our method adopts a hybrid graph-textual retrieval to improve the reasoning capacity. Extensive experimental results demonstrate that GraphRAG-R1 boosts LLM capabilities in solving complex reasoning problems compared to state-of-the-art GraphRAG methods on both in-domain and out-of-domain datasets. Furthermore, our framework can be flexibly integrated with various existing retrieval methods, consistently delivering performance improvements.
Authors: Vipin Singh, Teodor Chiaburu, Einar Eberhardt, Stefan Broda, Joey Pr\"ussing, Frank Hau{\ss}er, Felix Bie{\ss}mann
Abstract: Recent advances in artificial intelligence (AI), in particular foundation models, have improved the state of the art in many application domains including geosciences. Some specific problems, however, could not benefit from this progress yet. Soil horizon classification, for instance, remains challenging because of its multimodal and multitask characteristics and a complex hierarchically structured label taxonomy. Accurate classification of soil horizons is crucial for monitoring soil condition. In this work, we propose \textit{SoilNet} - a multimodal multitask model to tackle this problem through a structured modularized pipeline. In contrast to omnipurpose AI foundation models, our approach is designed to be inherently transparent by following the task structure human experts developed for solving this challenging annotation task. The proposed approach integrates image data and geotemporal metadata to first predict depth markers, segmenting the soil profile into horizon candidates. Each segment is characterized by a set of horizon-specific morphological features. Finally, horizon labels are predicted based on the multimodal concatenated feature vector, leveraging a graph-based label representation to account for the complex hierarchical relationships among soil horizons. Our method is designed to address complex hierarchical classification, where the number of possible labels is very large, imbalanced and non-trivially structured. We demonstrate the effectiveness of our approach on a real-world soil profile dataset and a comprehensive user study with domain experts. Our empirical evaluations demonstrate that SoilNet reliably predicts soil horizons that are plausible and accurate. User study results indicate that SoilNet achieves predictive performance on par with or better than that of human experts. All code can be found at: https://github.com/calgo-lab/BGR/
Authors: Jan Tauberschmidt, Sophie Fellenz, Sebastian J. Vollmer, Andrew B. Duncan
Abstract: We present a framework for fine-tuning flow-matching generative models to enforce physical constraints and solve inverse problems in scientific systems. Starting from a model trained on low-fidelity or observational data, we apply a differentiable post-training procedure that minimizes weak-form residuals of governing partial differential equations (PDEs), promoting physical consistency and adherence to boundary conditions without distorting the underlying learned distribution. To infer unknown physical inputs, such as source terms, material parameters, or boundary data, we augment the generative process with a learnable latent parameter predictor and propose a joint optimization strategy. The resulting model produces physically valid field solutions alongside plausible estimates of hidden parameters, effectively addressing ill-posed inverse problems in a data-driven yet physicsaware manner. We validate our method on canonical PDE benchmarks, demonstrating improved satisfaction of PDE constraints and accurate recovery of latent coefficients. Our approach bridges generative modelling and scientific inference, opening new avenues for simulation-augmented discovery and data-efficient modelling of physical systems.
Authors: Maksim Kazanskii, Artem Kasianov
Abstract: We study how the training data distribution affects confidence and performance in image classification models. We introduce Embedding Density, a model-agnostic framework that estimates prediction confidence by measuring the distance of test samples from the training distribution in embedding space, without requiring retraining. By filtering low-density (low-confidence) predictions, our method significantly improves classification accuracy. We evaluate Embedding Density across multiple architectures and compare it with state-of-the-art out-of-distribution (OOD) detection methods. The proposed approach is potentially generalizable beyond computer vision.
Authors: Li Lin, Xiaojun Wan
Abstract: A natural and intuitive idea in model quantization is to approximate each component's quantized output to match its original. Motivated by this idea, most layer-wise post-training quantization (PTQ) methods focus on weight approximation at the linear-layer level. As a result, this local objective often yields insufficient approximations and practical deviations from the guiding intuition. Recent work has improved the approximation of linear-layer outputs within the layer-wise PTQ framework, but such refinements remain inadequate for achieving alignment with the full-model output. Based on a deeper understanding of the structure of mainstream LLMs, we propose LoaQ, which incorporates output-matching factors when quantizing linear layers within the layer-wise PTQ framework. It better aligns with this intuition and can feature a simple closed-form solution, making it orthogonal to existing techniques and readily integrable into existing quantization pipelines. Experiments on the LLaMA and Qwen model families demonstrate that LoaQ performs effectively in both weight-only and weight-activation quantization. By integrating seamlessly with existing quantization strategies, it further enhances overall quantization quality and shows strong potential to advance the frontier of post-training quantization.
Authors: Liran Nochumsohn, Raz Marshanski, Hedi Zisling, Omri Azencot
Abstract: Time series forecasting (TSF) is critical in domains like energy, finance, healthcare, and logistics, requiring models that generalize across diverse datasets. Large pre-trained models such as Chronos and Time-MoE show strong zero-shot (ZS) performance but suffer from high computational costs. In this work, we introduce Super-Linear, a lightweight and scalable mixture-of-experts (MoE) model for general forecasting. It replaces deep architectures with simple frequency-specialized linear experts, trained on resampled data across multiple frequency regimes. A lightweight spectral gating mechanism dynamically selects relevant experts, enabling efficient, accurate forecasting. Despite its simplicity, Super-Linear demonstrates strong performance across benchmarks, while substantially improving efficiency, robustness to sampling rates, and interpretability. The implementation of Super-Linear is available at: \href{https://github.com/azencot-group/SuperLinear}{https://github.com/azencot-group/SuperLinear}.
URLs: https://github.com/azencot-group/SuperLinear, https://github.com/azencot-group/SuperLinear
Authors: Jin Lee, Ziming Liu, Xinling Yu, Yixuan Wang, Haewon Jeong, Murphy Yuezhen Niu, Zheng Zhang
Abstract: We introduce Kolmogorov--Arnold Neural Operator (KANO), a dual-domain neural operator jointly parameterized by both spectral and spatial bases with intrinsic symbolic interpretability. We theoretically demonstrate that KANO overcomes the pure-spectral bottleneck of Fourier Neural Operator (FNO): KANO remains expressive over generic position-dependent dynamics (variable coefficient PDEs) for any physical input, whereas FNO stays practical only for spectrally sparse operators and strictly imposes a fast-decaying input Fourier tail. We verify our claims empirically on position-dependent differential operators, for which KANO robustly generalizes but FNO fails to. In the quantum Hamiltonian learning benchmark, KANO reconstructs ground-truth Hamiltonians in closed-form symbolic representations accurate to the fourth decimal place in coefficients and attains $\approx 6\times10^{-6}$ state infidelity from projective measurement data, substantially outperforming that of the FNO trained with ideal full wave function data, $\approx 1.5\times10^{-2}$, by orders of magnitude.
Authors: Keitaro Sakamoto, Issei Sato
Abstract: The training dynamics of deep neural networks often defy expectations, even as these models form the foundation of modern machine learning. Two prominent examples are grokking, where test performance improves abruptly long after the training loss has plateaued, and the information bottleneck principle, where models progressively discard input information irrelevant to the prediction task as training proceeds. However, the mechanisms underlying these phenomena and their relations remain poorly understood. In this work, we present a unified explanation of such late-phase phenomena through the lens of neural collapse, which characterizes the geometry of learned representations. We show that the contraction of population within-class variance is a key factor underlying both grokking and information bottleneck, and relate this measure to the neural collapse measure defined on the training set. By analyzing the dynamics of neural collapse, we show that distinct time scales between fitting the training set and the progression of neural collapse account for the behavior of the late-phase phenomena. Finally, we validate our theoretical findings on multiple datasets and architectures.
Authors: Honglin Zhang, Qianyue Hao, Fengli Xu, Yong Li
Abstract: Large language models (LLMs) acquire extensive prior knowledge through large-scale pretraining and can be further enhanced via supervised fine-tuning (SFT) or reinforcement learning (RL)-based post-training. A growing body of evidence has shown that RL fine-tuning improves the capability of LLMs beyond what SFT alone achieves. However, the underlying mechanisms why RL fine-tuning is able to enhance the capability of various LLMs with distinct intrinsic characteristics remain underexplored. In this study, we draw inspiration from prior work on edge attribution patching (EAP) to investigate the internal differences of LLMs before and after RL fine-tuning. Our analysis across multiple model families and mathematical datasets shows two robust effects of online RL post-training: (i) an overall increase in average activation intensity, indicating that more internal pathways are engaged and their signals become stronger, and (ii) greater diversity in activation patterns, reflected by higher entropy and less concentrated edge distributions. These changes suggest that RL reshapes information flow to be both more redundant and more flexible, which may explain its advantage in mathematical generalization. Notably, models fine-tuned with Direct Preference Optimization (DPO) deviate from these trends, exhibiting substantially weaker or inconsistent internal changes compared to PPO- and GRPO-based training. Together, our findings provide a unified view of how RL fine-tuning systematically alters the internal circuitry of LLMs and highlight the methodological distinctions between online RL and preference-based approaches. Our code is open source at https://github.com/tsinghua-fib-lab/llm_rl_probing_analysis.
URLs: https://github.com/tsinghua-fib-lab/llm_rl_probing_analysis.
Authors: Guillem Capellera, Luis Ferraz, Antonio Rubio, Alexandre Alahi, Antonio Agudo
Abstract: Generative models often treat continuous data and discrete events as separate processes, creating a gap in modeling complex systems where they interact synchronously. To bridge this gap, we introduce JointDiff, a novel diffusion framework designed to unify these two processes by simultaneously generating continuous spatio-temporal data and synchronous discrete events. We demonstrate its efficacy in the sports domain by simultaneously modeling multi-agent trajectories and key possession events. This joint modeling is validated with non-controllable generation and two novel controllable generation scenarios: weak-possessor-guidance, which offers flexible semantic control over game dynamics through a simple list of intended ball possessors, and text-guidance, which enables fine-grained, language-driven generation. To enable the conditioning with these guidance signals, we introduce CrossGuid, an effective conditioning operation for multi-agent domains. We also share a new unified sports benchmark enhanced with textual descriptions for soccer and football datasets. JointDiff achieves state-of-the-art performance, demonstrating that joint modeling is crucial for building realistic and controllable generative models for interactive systems.
Authors: Lute Lillo, Nick Cheney
Abstract: In independent, identically distributed (i.i.d.) training regimes, activation functions have been benchmarked extensively, and their differences often shrink once model size and optimization are tuned. In continual learning, however, the picture is different: beyond catastrophic forgetting, models can progressively lose the ability to adapt (referred to as loss of plasticity) and the role of the non-linearity in this failure mode remains underexplored. We show that activation choice is a primary, architecture-agnostic lever for mitigating plasticity loss. Building on a property-level analysis of negative-branch shape and saturation behavior, we introduce two drop-in nonlinearities (Smooth-Leaky and Randomized Smooth-Leaky) and evaluate them in two complementary settings: (i) supervised class-incremental benchmarks and (ii) reinforcement learning with non-stationary MuJoCo environments designed to induce controlled distribution and dynamics shifts. We also provide a simple stress protocol and diagnostics that link the shape of the activation to the adaptation under change. The takeaway is straightforward: thoughtful activation design offers a lightweight, domain-general way to sustain plasticity in continual learning without extra capacity or task-specific tuning.
Authors: Zekun Wang, Anant Gupta, Zihan Dong, Christopher J. MacLellan
Abstract: Catastrophic forgetting remains a central obstacle for continual learning in neural models. Popular approaches -- replay and elastic weight consolidation (EWC) -- have limitations: replay requires a strong generator and is prone to distributional drift, while EWC implicitly assumes a shared optimum across tasks and typically uses a diagonal Fisher approximation. In this work, we study the gradient geometry of diffusion models, which can already produce high-quality replay data. We provide theoretical and empirical evidence that, in the low signal-to-noise ratio (SNR) regime, per-sample gradients become strongly collinear, yielding an empirical Fisher that is effectively rank-1 and aligned with the mean gradient. Leveraging this structure, we propose a rank-1 variant of EWC that is as cheap as the diagonal approximation yet captures the dominant curvature direction. We pair this penalty with a replay-based approach to encourage parameter sharing across tasks while mitigating drift. On class-incremental image generation datasets (MNIST, FashionMNIST, CIFAR-10, ImageNet-1k), our method consistently improves average FID and reduces forgetting relative to replay-only and diagonal-EWC baselines. In particular, forgetting is nearly eliminated on MNIST and FashionMNIST and is more than halved on ImageNet-1k. These results suggest that diffusion models admit an approximately rank-1 Fisher. With a better Fisher estimate, EWC becomes a strong complement to replay: replay encourages parameter sharing across tasks, while EWC effectively constrains replay-induced drift.
Authors: Zheng Wang, Kaixuan Zhang, Wanfang Chen, Xiaonan Lu, Longyuan Li, Tobias Schlagenhauf
Abstract: Time series forecasting remains a critical challenge across numerous domains, yet the effectiveness of complex models often varies unpredictably across datasets. Recent studies highlight the surprising competitiveness of simple linear models, suggesting that their robustness and interpretability warrant deeper theoretical investigation. This paper presents a systematic study of linear models for time series forecasting, with a focus on the role of characteristic roots in temporal dynamics. We begin by analyzing the noise-free setting, where we show that characteristic roots govern long-term behavior and explain how design choices such as instance normalization and channel independence affect model capabilities. We then extend our analysis to the noisy regime, revealing that models tend to produce spurious roots. This leads to the identification of a key data-scaling property: mitigating the influence of noise requires disproportionately large training data, highlighting the need for structural regularization. To address these challenges, we propose two complementary strategies for robust root restructuring. The first uses rank reduction techniques, including Reduced-Rank Regression and Direct Weight Rank Reduction, to recover the low-dimensional latent dynamics. The second, a novel adaptive method called Root Purge, encourages the model to learn a noise-suppressing null space during training. Extensive experiments on standard benchmarks demonstrate the effectiveness of both approaches, validating our theoretical insights and achieving state-of-the-art results in several settings. Our findings underscore the potential of integrating classical theories for linear systems with modern learning techniques to build robust, interpretable, and data-efficient forecasting models.
Authors: Xiangfei Qiu, Liu Yang, Xiangyu Xu, Hanyin Cheng, Xingjian Wu, Rongjia Wu, Zhigang Zhang, Ding Tu, Chenjuan Guo, Bin Yang, Christian S. Jensen, Jilin Hu
Abstract: Time series forecasting occurs in a range of financial applications providing essential decision-making support to investors, regulatory institutions, and analysts. Unlike multivariate time series from other domains, stock time series exhibit industry correlation. Exploiting this kind of correlation can improve forecasting accuracy. However, existing methods based on hypergraphs can only capture industry correlation relatively superficially. These methods face two key limitations: they do not fully consider inter-industry lead-lag interactions, and they do not model multi-scale information within and among industries. This study proposes the Hermes framework for stock time series forecasting that aims to improve the exploitation of industry correlation by addressing these limitations. The framework integrates moving aggregation and multi-scale fusion modules in a hypergraph network. Specifically, to more flexibly capture the lead-lag relationships among industries, Hermes proposes a hyperedge-based moving aggregation module. This module incorporates a sliding window and utilizes dynamic temporal aggregation operations to consider lead-lag dependencies among industries. Additionally, to effectively model multi-scale information, Hermes employs cross-scale, edge-to-edge message passing to integrate information from different scales while maintaining the consistency of each scale. Experimental results on multiple real-world stock datasets show that Hermes outperforms existing state-of-the-art methods.
Authors: Duc Kieu, Kien Do, Tuan Hoang, Thao Minh Le, Tung Kieu, Dang Nguyen, Thin Nguyen
Abstract: Multi-domain translation (MDT) aims to learn translations between multiple domains, yet existing approaches either require fully aligned tuples or can only handle domain pairs seen in training, limiting their practicality and excluding many cross-domain mappings. We introduce universal MDT (UMDT), a generalization of MDT that seeks to translate between any pair of $K$ domains using only $K-1$ paired datasets with a central domain. To tackle this problem, we propose Diffusion Router (DR), a unified diffusion-based framework that models all central$\leftrightarrow$non-central translations with a single noise predictor conditioned on the source and target domain labels. DR enables indirect non-central translations by routing through the central domain. We further introduce a novel scalable learning strategy with a variational-bound objective and an efficient Tweedie refinement procedure to support direct non-central mappings. Through evaluation on three large-scale UMDT benchmarks, DR achieves state-of-the-art results for both indirect and direct translations, while lowering sampling cost and unlocking novel tasks such as sketch$\leftrightarrow$segmentation. These results establish DR as a scalable and versatile framework for universal translation across multiple domains.
Authors: Oleg Filatov, Jiangtao Wang, Jan Ebert, Stefan Kesselheim
Abstract: Despite recent progress in optimal hyperparameter transfer under model and dataset scaling, no unifying explanatory principle has been established. For Adam and Scion optimizers, we discover that joint optimal scaling across model and dataset sizes is conditioned on a single invariant: the operator norm of the output layer. Across models with up to 1.3B parameters trained on up to 138B tokens, the optimal learning rate/batch size pair $(\eta^{\ast}, B^{\ast})$ consistently has the same operator norm value - a phenomenon we term norm transfer. This constant norm condition is necessary but not sufficient: while for each dataset size, multiple $(\eta, B)$ reach the optimal norm, only a unique $(\eta^{\ast}, B^{\ast})$ achieves the best loss. As a sufficient condition, we provide the first measurement of $(\eta^{\ast}, B^{\ast})$ scaling with dataset size for Scion, and find that the scaling rules are consistent with those of Adam. Tuning per-layer-group learning rates also improves model performance, with the output layer being the most sensitive and hidden layers benefiting from lower learning rates. We provide practical insights on norm-guided optimal scaling and release our Distributed Scion (Disco) implementation with logs from over two thousand runs to support research on LLM training dynamics at scale.
Authors: Jeffrey Camlin
Abstract: We present a latent-space formulation of adaptive temporal lifting for continuous-time dynamical systems. The method introduces a smooth monotone mapping $t \mapsto \tau(t)$ that regularizes near-singular behavior of the underlying flow while preserving its conservation laws. In the lifted coordinate, trajectories such as those of the incompressible Navier-Stokes equations on the torus $\mathbb{T}^3$ become globally smooth. From the standpoint of machine-learning dynamics, temporal lifting acts as a continuous-time normalization operator that can stabilize physics-informed neural networks and other latent-flow architectures used in AI systems. The framework links analytic regularity theory with representation-learning methods for stiff or turbulent processes.
Authors: Ling Zhang, Xianliang Yang, Juwon Yu, Park Cheonyoung, Miran Lee, Lei Song, Jiang Bian
Abstract: Fine-tuning large pretrained language models is a common approach for aligning them with human preferences, but noisy or off-target examples can dilute supervision. While small, well-chosen datasets often match the performance of much larger ones, systematic and efficient ways to identify high-value training data remain underexplored. Many current methods rely on heuristics or expensive retraining. We present a principled, resource-efficient framework for data selection and reweighting. At its core is an In-Context Approximation (ICA) that estimates the holdout loss a model would incur after training on a candidate example by conditioning on a small, curated holdout set in context. ICA requires no reference model and no additional finetuning. We define the resulting estimate as the ICA score, and derive per-example weights that dynamically reweight gradient updates as model parameters evolve. Across SFT, DPO, and SimPO, and over diverse backbones and datasets, ICA-based reweighting consistently improves model alignment with minimal overhead. We analyze sensitivity to score update frequency and the number of in-context holdout examples. We also discuss limitations in rapidly drifting on-policy settings, highlighting directions for future work. Code and prompts will be released.
Authors: Soutrik Sarangi, Yonatan Sverdlov, Nadav Dym, Abir De
Abstract: Motivated by applications for set containment problems, we consider the following fundamental problem: can we design set-to-vector functions so that the natural partial order on sets is preserved, namely $S\subseteq T \text{ if and only if } F(S)\leq F(T) $. We call functions satisfying this property Monotone and Separating (MAS) set functions. % We establish lower and upper bounds for the vector dimension necessary to obtain MAS functions, as a function of the cardinality of the multisets and the underlying ground set. In the important case of an infinite ground set, we show that MAS functions do not exist, but provide a model called our which provably enjoys a relaxed MAS property we name "weakly MAS" and is stable in the sense of Holder continuity. We also show that MAS functions can be used to construct universal models that are monotone by construction and can approximate all monotone set functions. Experimentally, we consider a variety of set containment tasks. The experiments show the benefit of using our our model, in comparison with standard set models which do not incorporate set containment as an inductive bias. Our code is available in https://github.com/yonatansverdlov/Monotone-Embedding.
URLs: https://github.com/yonatansverdlov/Monotone-Embedding.
Authors: Junkang Liu, Fanhua Shang, Hongying Liu, Yuxuan Tian, Yuanyuan Liu, Jin Liu, Kewen Zhu, Zhouchen Lin
Abstract: AdamW has become one of the most effective optimizers for training large-scale models. We have also observed its effectiveness in the context of federated learning (FL). However, directly applying AdamW in federated learning settings poses significant challenges: (1) due to data heterogeneity, AdamW often yields high variance in the second-moment estimate $\boldsymbol{v}$; (2) the local overfitting of AdamW may cause client drift; and (3) Reinitializing moment estimates ($\boldsymbol{v}$, $\boldsymbol{m}$) at each round slows down convergence. To address these challenges, we propose the first \underline{Fed}erated \underline{AdamW} algorithm, called \texttt{FedAdamW}, for training and fine-tuning various large models. \texttt{FedAdamW} aligns local updates with the global update using both a \textbf{local correction mechanism} and decoupled weight decay to mitigate local overfitting. \texttt{FedAdamW} efficiently aggregates the \texttt{mean} of the second-moment estimates to reduce their variance and reinitialize them. Theoretically, we prove that \texttt{FedAdamW} achieves a linear speedup convergence rate of $\mathcal{O}(\sqrt{(L \Delta \sigma_l^2)/(S K R \epsilon^2)}+(L \Delta)/R)$ without \textbf{heterogeneity assumption}, where $S$ is the number of participating clients per round, $K$ is the number of local iterations, and $R$ is the total number of communication rounds. We also employ PAC-Bayesian generalization analysis to explain the effectiveness of decoupled weight decay in local training. Empirically, we validate the effectiveness of \texttt{FedAdamW} on language and vision Transformer models. Compared to several baselines, \texttt{FedAdamW} significantly reduces communication rounds and improves test accuracy. The code is available in https://github.com/junkangLiu0/FedAdamW.
Authors: Munib Mesinovic, Max Buhlan, Tingting Zhu
Abstract: Healthcare artificial intelligence systems routinely fail when deployed across institutions, with documented performance drops and perpetuation of discriminatory patterns embedded in historical data. This brittleness stems, in part, from learning statistical associations rather than causal mechanisms. Causal graph neural networks address this triple crisis of distribution shift, discrimination, and inscrutability by combining graph-based representations of biomedical data with causal inference principles to learn invariant mechanisms rather than spurious correlations. This Review examines methodological foundations spanning structural causal models, disentangled causal representation learning, and techniques for interventional prediction and counterfactual reasoning on graphs. We analyse applications demonstrating clinical value across psychiatric diagnosis through brain network analysis, cancer subtyping via multi-omics causal integration, continuous physiological monitoring with mechanistic interpretation, and drug recommendation correcting prescription bias. These advances establish foundations for patient-specific Causal Digital Twins, enabling in silico clinical experimentation, with integration of large language models for hypothesis generation and causal graph neural networks for mechanistic validation. Substantial barriers remain, including computational requirements precluding real-time deployment, validation challenges demanding multi-modal evidence triangulation beyond cross-validation, and risks of causal-washing where methods employ causal terminology without rigorous evidentiary support. We propose tiered frameworks distinguishing causally-inspired architectures from causally-validated discoveries and identify critical research priorities making causal rather than purely associational claims.
Authors: Mang Li, Wei Lyu
Abstract: The one-epoch overfitting problem has drawn widespread attention, especially in CTR and CVR estimation models in search, advertising, and recommendation domains. These models which rely heavily on large-scale sparse categorical features, often suffer a significant decline in performance when trained for multiple epochs. Although recent studies have proposed heuristic solutions, the fundamental cause of this phenomenon remains unclear. In this work, we present a theoretical explanation grounded in Rademacher complexity, supported by empirical experiments, to explain why overfitting occurs in models with large-scale sparse categorical features. Based on this analysis, we propose a regularization method that constrains the norm budget of embedding layers adaptively. Our approach not only prevents the severe performance degradation observed during multi-epoch training, but also improves model performance within a single epoch. This method has already been deployed in online production systems.
Authors: William Ward Armstrong, Hongyi Li, Jun Xu
Abstract: A method for creating a forest of model trees to fit samples of a function defined on images is described in several steps: down-sampling the images, determining a tree's hyperplanes, applying convolutions to the hyperplanes to handle small distortions of training images, and creating forests of model trees to increase accuracy and achieve a smooth fit. A 1-to-1 correspondence among pixels of images, coefficients of hyperplanes and coefficients of leaf functions offers the possibility of dealing with larger distortions such as arbitrary rotations or changes of perspective. A theoretical method for smoothing forest outputs to produce a continuously differentiable approximation is described. Within that framework, a training procedure is proved to converge.
Authors: Ben Gao, Jordan Patracone, St\'ephane Chr\'etien, Olivier Alata
Abstract: We introduce Conformal Online Learning of Koopman embeddings (COLoKe), a novel framework for adaptively updating Koopman-invariant representations of nonlinear dynamical systems from streaming data. Our modeling approach combines deep feature learning with multistep prediction consistency in the lifted space, where the dynamics evolve linearly. To prevent overfitting, COLoKe employs a conformal-style mechanism that shifts the focus from evaluating the conformity of new states to assessing the consistency of the current Koopman model. Updates are triggered only when the current model's prediction error exceeds a dynamically calibrated threshold, allowing selective refinement of the Koopman operator and embedding. Empirical results on benchmark dynamical systems demonstrate the effectiveness of COLoKe in maintaining long-term predictive accuracy while significantly reducing unnecessary updates and avoiding overfitting.
Authors: Yiwei Shi, Hongnan Ma, Mengyue Yang, Cunjia Liu, Weiru Liu
Abstract: In emergency response and other high-stakes societal applications, early-stage state estimates critically shape downstream outcomes. Yet, these initial state estimates-often based on limited or biased information-can be severely misaligned with reality, constraining subsequent actions and potentially causing catastrophic delays, resource misallocation, and human harm. Under the stationary bootstrap baseline (zero transition and no rejuvenation), bootstrap particle filters exhibit Stationarity-Induced Posterior Support Invariance (S-PSI), wherein regions excluded by the initial prior remain permanently unexplorable, making corrections impossible even when new evidence contradicts current beliefs. While classical perturbations can in principle break this lock-in, they operate in an always-on fashion and may be inefficient. To overcome this, we propose a diffusion-driven Bayesian exploration framework that enables principled, real-time correction of early state estimation errors. Our method expands posterior support via entropy-regularized sampling and covariance-scaled diffusion. A Metropolis-Hastings check validates proposals and keeps inference adaptive to unexpected evidence. Empirical evaluations on realistic hazardous-gas localization tasks show that our approach matches reinforcement learning and planning baselines when priors are correct. It substantially outperforms classical SMC perturbations and RL-based methods under misalignment, and we provide theoretical guarantees that DEPF resolves S-PSI while maintaining statistical rigor.
Authors: K2 Team, Zhengzhong Liu, Liping Tang, Linghao Jin, Haonan Li, Nikhil Ranjan, Desai Fan, Shaurya Rohatgi, Richard Fan, Omkar Pangarkar, Huijuan Wang, Zhoujun Cheng, Suqi Sun, Seungwook Han, Bowen Tan, Gurpreet Gosal, Xudong Han, Varad Pimpalkhute, Shibo Hao, Ming Shan Hee, Joel Hestness, Haolong Jia, Liqun Ma, Aaryamonvikram Singh, Daria Soboleva, Natalia Vassilieva, Renxi Wang, Yingquan Wu, Yuekai Sun, Taylor Killian, Alexander Moreno, John Maggs, Hector Ren, Guowei He, Hongyi Wang, Xuezhe Ma, Yuqi Wang, Mikhail Yurochkin, Eric P. Xing
Abstract: We introduce K2-V2, a 360-open LLM built from scratch as a superior base for reasoning adaptation, in addition to functions such as conversation and knowledge retrieval from general LLMs. It stands as the strongest fully open model, rivals open-weight leaders in its size class, outperforms Qwen2.5-72B and approaches the performance of Qwen3-235B. We actively infuse domain knowledge, reasoning, long-context, and tool use throughout the training process. This explicitly prepares the model for complex reasoning tasks. We demonstrate this potential using simple supervised fine-tuning, establishing a strong baseline that indicates significant headroom for advanced alignment. By releasing the full training history and data composition, we maximize the effectiveness of continuous training, a key open source production scenario. We release the model weights and signature LLM360 artifacts, such as complete training data, to empower the community with a capable, reasoning-centric foundation.
Authors: Xiaolei Lu, Shamim Nemati
Abstract: Accurate prediction of the need for invasive mechanical ventilation (IMV) in intensive care units (ICUs) patients is crucial for timely interventions and resource allocation. However, variability in patient populations, clinical practices, and electronic health record (EHR) systems across institutions introduces domain shifts that degrade the generalization performance of predictive models during deployment. Test-Time Training (TTT) has emerged as a promising approach to mitigate such shifts by adapting models dynamically during inference without requiring labeled target-domain data. In this work, we introduce Adaptive Test-Time Training (AdaTTT), an enhanced TTT framework tailored for EHR-based IMV prediction in ICU settings. We begin by deriving information-theoretic bounds on the test-time prediction error and demonstrate that it is constrained by the uncertainty between the main and auxiliary tasks. To enhance their alignment, we introduce a self-supervised learning framework with pretext tasks: reconstruction and masked feature modeling optimized through a dynamic masking strategy that emphasizes features critical to the main task. Additionally, to improve robustness against domain shifts, we incorporate prototype learning and employ Partial Optimal Transport (POT) for flexible, partial feature alignment while maintaining clinically meaningful patient representations. Experiments across multi-center ICU cohorts demonstrate competitive classification performance on different test-time adaptation benchmarks.
Authors: Oscar Eliasson
Abstract: The Kolmogorov-Arnold representation theorem offers a theoretical alternative to Multi-Layer Perceptrons (MLPs) by placing learnable univariate functions on edges rather than nodes. While recent implementations such as Kolmogorov-Arnold Networks (KANs) demonstrate high approximation capabilities, they suffer from significant parameter inefficiency due to the requirement of maintaining unique parameterizations for every network edge. In this work, we propose GS-KAN (Generalized Sprecher-KAN), a lightweight architecture inspired by David Sprecher's refinement of the superposition theorem. GS-KAN constructs unique edge functions by applying learnable linear transformations to a single learnable, shared parent function per layer. We evaluate GS-KAN against existing KAN architectures and MLPs across synthetic function approximation, tabular data regression and image classification tasks. Our results demonstrate that GS-KAN outperforms both MLPs and standard KAN baselines on continuous function approximation tasks while maintaining superior parameter efficiency. Additionally, GS-KAN achieves competitive performance with existing KAN architectures on tabular regression and outperforms MLPs on high-dimensional classification tasks. Crucially, the proposed architecture enables the deployment of KAN-based architectures in high-dimensional regimes under strict parameter constraints, a setting where standard implementations are typically infeasible due to parameter explosion. The source code is available at https://github.com/rambamn48/gs-impl.
Authors: Nicolas Tacheny
Abstract: Iterative LLM systems(self-refinement, chain-of-thought, autonomous agents) are increasingly deployed, yet their temporal dynamics remain uncharacterized. Prior work evaluates task performance at convergence but ignores the trajectory: how does semantic content evolve across iterations? Does it stabilize, drift, or oscillate? Without answering these questions, we cannot predict system behavior, guarantee stability, or systematically design iterative architectures. We formalize agentic loops as discrete dynamical systems in semantic space. Borrowing from dynamical systems theory, we define trajectories, attractors and dynamical regimes for recursive LLM transformations, providing rigorous geometric definitions adapted to this setting. Our framework reveals that agentic loops exhibit classifiable dynamics: contractive (convergence toward stable semantic attractors), oscillatory (cycling among attractors), or exploratory (unbounded divergence). Experiments on singular loops validate the framework. Iterative paraphrasing produces contractive dynamics with measurable attractor formation and decreasing dispersion. Iterative negation produces exploratory dynamics with no stable structure. Crucially, prompt design directly controls the dynamical regime - the same model exhibits fundamentally different geometric behaviors depending solely on the transformation applied. This work establishes that iterative LLM dynamics are predictable and controllable, opening new directions for stability analysis, trajectory forecasting, and principled design of composite loops that balance convergence and exploration.
Authors: Hao Tang, Hao Chen, Chao Li
Abstract: Neural operators offer powerful approaches for solving parametric partial differential equations, but extending them to spherical domains remains challenging due to the need to preserve intrinsic geometry while avoiding distortions that break rotational consistency. Existing spherical operators rely on rotational equivariance but often lack the flexibility for real-world complexity. We propose a generalized operator-design framework based on the designable spherical Green's function and its harmonic expansion, establishing a solid operator-theoretic foundation for spherical learning. Based on this, we propose an absolute and relative position-dependent Green's function that enables flexible balance of equivariance and invariance for real-world modeling. The resulting operator, Green's-function Spherical Neural Operator (GSNO) with a novel spectral learning method, can adapt to non-equivariant systems while retaining spectral efficiency and grid invariance. To exploit GSNO, we develop SHNet, a hierarchical architecture that combines multi-scale spectral modeling with spherical up-down sampling, enhancing global feature representation. Evaluations on diffusion MRI, shallow water dynamics, and global weather forecasting, GSNO and SHNet consistently outperform state-of-the-art methods. The theoretical and experimental results position GSNO as a principled and generalized framework for spherical operator design and learning, bridging rigorous theory with real-world complexity.
Authors: Divya Kothandaraman, Jaclyn Pytlarz
Abstract: Memorization in large-scale text-to-image diffusion models poses significant security and intellectual property risks, enabling adversarial attribute extraction and the unauthorized reproduction of sensitive or proprietary features. While conventional dememorization techniques, such as regularization and data filtering, limit overfitting to specific training examples, they fail to systematically prevent the internalization of prohibited concept-level features. Simply discarding all images containing a sensitive feature wastes invaluable training data, necessitating a method for selective learning at the concept level. We introduce a gradient projection method designed to enforce a stringent requirement of concept-level feature exclusion. Our defense operates during backpropagation by systematically identifying and excising training signals aligned with embeddings of prohibited attributes. Specifically, we project each gradient update onto the orthogonal complement of the sensitive feature's embedding space, thereby zeroing out its influence on the model's weights. Our method integrates seamlessly into standard diffusion model training pipelines and complements existing defenses. We analyze our method against an adversary aiming for feature extraction. In extensive experiments, we demonstrate that our framework drastically reduces memorization while rigorously preserving generation quality and semantic fidelity. By reframing memorization control as selective learning, our approach establishes a new paradigm for IP-safe and privacy-preserving generative AI.
Authors: Sofiya Zaichyk
Abstract: Statistical learning under distributional drift remains insufficiently characterized: when each observation alters the data-generating law, classical generalization bounds can collapse. We introduce a new statistical primitive, the reproducibility budget $C_T$, which quantifies a system's finite capacity for statistical reproducibility: the extent to which its sampling process can remain governed by a consistent underlying distribution in the presence of both exogenous change and endogenous feedback. Formally, $C_T$ is defined as the cumulative Fisher-Rao path length of the coupled learner-environment evolution, measuring the total distributional motion accumulated during learning. From this construct we derive a drift-feedback generalization bound of order $O(T^{-1/2} + C_T/T)$, and we prove a matching minimax lower bound showing that this rate is minimax-optimal. Consequently, the results establish a reproducibility speed limit: no algorithm can achieve smaller worst-case generalization error than that imposed by the average Fisher-Rao drift rate $C_T/T$ of the data-generating process. The framework situates exogenous drift, adaptive data analysis, and performative prediction within a common geometric structure, with $C_T$ emerging as the intrinsic quantity measuring distributional motion across these settings.
Authors: Alireza Moayedikia, Alicia Troncoso
Abstract: Training large neural networks and merging task specific models both exploit low rank structure and require parameter importance estimation, yet these challenges have been pursued in isolation. Current workflows compute curvature information during training, discard it, then recompute similar information for merging wasting computation and discarding valuable trajectory data. We introduce a unified framework that maintains factorized momentum and curvature statistics during training, then reuses this information for geometry aware model composition. The proposed method incurs modest memory overhead (approximately 30% over AdamW) to accumulate task saliency scores that enable curvature aware merging. These scores, computed as a byproduct of optimization, provide importance estimates comparable to post hoc Fisher computation while producing merge-ready models directly from training. We establish convergence guarantees for non-convex objectives with approximation error bounded by gradient singular value decay. On natural language understanding benchmarks, curvature aware parameter selection outperforms magnitude only baselines across all sparsity levels, with multi-task merging improving 1.6% over strong baselines. The proposed framework exhibits rank-invariant convergence and superior hyperparameter robustness compared to existing low-rank optimizers. By treating the optimization trajectory as a reusable asset rather than discarding it, our approach demonstrates that training-time curvature information suffices for effective model composition, enabling a unified training merging pipeline.
Authors: Zikun Guo, Adeyinka. P. Adedigba, Rammohan Mallipeddi
Abstract: Synthetic appliance data are essential for developing non-intrusive load monitoring algorithms and enabling privacy preserving energy research, yet the scarcity of labeled datasets remains a significant barrier. Recent GAN-based methods have demonstrated the feasibility of synthesizing load patterns, but most existing approaches treat all devices uniformly within a single model, neglecting the behavioral differences between intermittent and continuous appliances and resulting in unstable training and limited output fidelity. To address these limitations, we propose the Cluster Aggregated GAN framework, a hybrid generative approach that routes each appliance to a specialized branch based on its behavioral characteristics. For intermittent appliances, a clustering module groups similar activation patterns and allocates dedicated generators for each cluster, ensuring that both common and rare operational modes receive adequate modeling capacity. Continuous appliances follow a separate branch that employs an LSTM-based generator to capture gradual temporal evolution while maintaining training stability through sequence compression. Extensive experiments on the UVIC smart plug dataset demonstrate that the proposed framework consistently outperforms baseline methods across metrics measuring realism, diversity, and training stability, and that integrating clustering as an active generative component substantially improves both interpretability and scalability. These findings establish the proposed framework as an effective approach for synthetic load generation in non-intrusive load monitoring research.
Authors: Sofie Goethals, Foster Provost, Jo\~ao Sedoc
Abstract: As generative AI systems become integrated into real-world applications, organizations increasingly need to be able to understand and interpret their behavior. In particular, decision-makers need to understand what causes generative AI systems to exhibit specific output characteristics. Within this general topic, this paper examines a key question: what is it about the input -- the prompt -- that causes an LLM-based generative AI system to produce output that exhibits specific characteristics, such as toxicity, negative sentiment, or political bias. To examine this question, we adapt a common technique from the Explainable AI literature: counterfactual explanations. We explain why traditional counterfactual explanations cannot be applied directly to generative AI systems, due to several differences in how generative AI systems function. We then propose a flexible framework that adapts counterfactual explanations to non-deterministic, generative AI systems in scenarios where downstream classifiers can reveal key characteristics of their outputs. Based on this framework, we introduce an algorithm for generating prompt-counterfactual explanations (PCEs). Finally, we demonstrate the production of counterfactual explanations for generative AI systems with three case studies, examining different output characteristics (viz., political leaning, toxicity, and sentiment). The case studies further show that PCEs can streamline prompt engineering to suppress undesirable output characteristics and can enhance red-teaming efforts to uncover additional prompts that elicit undesirable outputs. Ultimately, this work lays a foundation for prompt-focused interpretability in generative AI: a capability that will become indispensable as these models are entrusted with higher-stakes tasks and subject to emerging regulatory requirements for transparency and accountability.
Authors: Kiattikun Chobtham
Abstract: Climate prediction is a challenge due to the intricate spatiotemporal patterns within Earth systems. Global climate indices, such as the El Ni\~no Southern Oscillation, are standard input features for long-term rainfall prediction. However, a significant gap persists regarding local-scale indices capable of improving predictive accuracy in specific regions of Thailand. This paper introduces a novel NorthEast monsoon climate index calculated from sea surface temperature to reflect the climatology of the boreal winter monsoon. To optimise the calculated areas used for this index, a Deep Q-Network reinforcement learning agent explores and selects the most effective rectangles based on their correlation with seasonal rainfall. Rainfall stations were classified into 12 distinct clusters to distinguish rainfall patterns between southern and upper Thailand. Experimental results show that incorporating the optimised index into Long Short-Term Memory models significantly improves long-term monthly rainfall prediction skill in most cluster areas. This approach effectively reduces the Root Mean Square Error for 12-month-ahead forecasts.
Authors: Aakriti Lnu, Zhe Li, Dandan Liang, Chao Huang, Rui Li, Haibo Yang
Abstract: Split learning (SL) enables collaborative training of large language models (LLMs) between resource-constrained edge devices and compute-rich servers by partitioning model computation across the network boundary. However, existing SL systems predominantly rely on first-order (FO) optimization, which requires clients to store intermediate quantities such as activations for backpropagation. This results in substantial memory overhead, largely negating benefits of model partitioning. In contrast, zeroth-order (ZO) optimization eliminates backpropagation and significantly reduces memory usage, but often suffers from slow convergence and degraded performance. In this work, we propose HOSL, a novel Hybrid-Order Split Learning framework that addresses this fundamental trade-off between memory efficiency and optimization effectiveness by strategically integrating ZO optimization on the client side with FO optimization on the server side. By employing memory-efficient ZO gradient estimation at the client, HOSL eliminates backpropagation and activation storage, reducing client memory consumption. Meanwhile, server-side FO optimization ensures fast convergence and competitive performance. Theoretically, we show that HOSL achieves an $\mathcal{O}(\sqrt{d_c/TQ})$ rate, which depends on client-side model dimension $d_c$ rather than the full model dimension $d$, demonstrating that convergence improves as more computation is offloaded to the server. Extensive experiments on OPT models (125M and 1.3B parameters) across 6 tasks demonstrate that HOSL reduces client GPU memory by up to 3.7$\times$ compared to the FO method while achieving accuracy within 0.20%-4.23% of this baseline. Furthermore, HOSL outperforms the ZO baseline by up to 15.55%, validating the effectiveness of our hybrid strategy for memory-efficient training on edge devices.
Authors: Lennon Shikhman
Abstract: Fourier Neural Operators (FNOs) have shown strong performance in learning solution maps of partial differential equations (PDEs), but their robustness under distribution shifts, long-horizon rollouts, and structural perturbations remains poorly understood. We present a systematic stress-testing framework that probes failure modes of FNOs across five qualitatively different PDE families: dispersive, elliptic, multi-scale fluid, financial, and chaotic systems. Rather than optimizing in-distribution accuracy, we design controlled stress tests - including parameter shifts, boundary or terminal condition changes, resolution extrapolation with spectral analysis, and iterative rollouts - to expose vulnerabilities such as spectral bias, compounding integration errors, and overfitting to restricted boundary regimes. Our large-scale evaluation (1,000 trained models) reveals that distribution shifts in parameters or boundary conditions can inflate errors by more than an order of magnitude, while resolution changes primarily concentrate error in high-frequency modes. Input perturbations generally do not amplify error, though worst-case scenarios (e.g., localized Poisson perturbations) remain challenging. These findings provide a comparative failure-mode atlas and actionable insights for improving robustness in operator learning.
Authors: Santosh Chapagain, MohammadReza EskandariNasab, Onur Vural, Shah Muhammad Hamdi, Soukaina Filali Boubrahimi
Abstract: Solar activity, including solar flares, coronal mass ejections (CMEs), and geomagnetic storms, can significantly impact satellites, aviation, power grids, data centers, and space missions. Extreme solar events can cause substantial economic damage with limited advance warning, underscoring the importance of early-warning systems, accurate forecasting, and effective education in space science. Although large language models (LLMs) perform well on general tasks, they often lack domain-specific knowledge and pedagogical capability to clearly explain complex space science concepts. We introduce SolarGPT-QA, a question answering system based on a domain-adapted large language model built on the LLaMA-3 base model. The model is trained using scientific literature and large-scale question-answer data generated with GPT-4 and refined using Grok-3 in a student-friendly storytelling style. Human pairwise evaluations show that SolarGPT-QA outperforms general-purpose models in zero-shot settings and achieves competitive performance compared to instruction-tuned models for educational explanations in space weather and heliophysics. A small pilot student comprehension study further suggests improved clarity and accessibility of the generated explanations. Ablation experiments indicate that combining domain-adaptive pretraining with pedagogical fine-tuning is important for balancing scientific accuracy and educational effectiveness. This work represents an initial step toward a broader SolarGPT framework for space science education and forecasting.
Authors: Danny Butvinik, Nana Boateng, Achi Hackmon
Abstract: We study the problem of converting a continuous stream of risk scores into stable decision thresholds under non-stationary score distributions. This problem arises in a wide range of detection systems where scores must be partitioned into prioritized processing regions while preserving semantic consistency over time.
Authors: Jingren Hou, Hong Wang, Pengyu Xu, Chang Gao, Huafeng Liu, Liping Jing
Abstract: Real-world scientific applications frequently encounter incomplete observational data due to sensor limitations, geographic constraints, or measurement costs. Although neural operators significantly advanced PDE solving in terms of computational efficiency and accuracy, their underlying assumption of fully-observed spatial inputs severely restricts applicability in real-world applications. We introduce the first systematic framework for learning neural operators from partial observation. We identify and formalize two fundamental obstacles: (i) the supervision gap in unobserved regions that prevents effective learning of physical correlations, and (ii) the dynamic spatial mismatch between incomplete inputs and complete solution fields. Specifically, our proposed Latent Autoregressive Neural Operator(LANO) introduces two novel components designed explicitly to address the core difficulties of partial observations: (i) a mask-to-predict training strategy that creates artificial supervision by strategically masking observed regions, and (ii) a Physics-Aware Latent Propagator that reconstructs solutions through boundary-first autoregressive generation in latent space. Additionally, we develop POBench-PDE, a dedicated and comprehensive benchmark designed specifically for evaluating neural operators under partial observation conditions across three PDE-governed tasks. LANO achieves state-of-the-art performance with 18--69$\%$ relative L2 error reduction across all benchmarks under patch-wise missingness with less than 50$\%$ missing rate, including real-world climate prediction. Our approach effectively addresses practical scenarios involving up to 75$\%$ missing rate, to some extent bridging the existing gap between idealized research settings and the complexities of real-world scientific computing.
Authors: Elsa Cazelles, Felipe Tobar
Abstract: We propose a novel training objective for GPs constructed using lower-dimensional linear projections of the data, referred to as \emph{projected likelihood} (PL). We provide a closed-form expression for the information loss related to the PL and empirically show that it can be reduced with random projections on the unit sphere. We show the superiority of the PL, in terms of accuracy and computational efficiency, over the exact GP training and the variational free energy approach to sparse GPs over different optimisers, kernels and datasets of moderately large sizes.
Authors: Kanishk Gandhi, Shivam Garg, Noah D. Goodman, Dimitris Papailiopoulos
Abstract: Environments are the bottleneck for self-improving agents. Current terminal benchmarks were built for evaluation, not training; reinforcement learning requires a scalable pipeline, not just a dataset. We introduce Endless Terminals, a fully autonomous pipeline that procedurally generates terminal-use tasks without human annotation. The pipeline has four stages: generating diverse task descriptions, building and validating containerized environments, producing completion tests, and filtering for solvability. From this pipeline we obtain 3255 tasks spanning file operations, log management, data processing, scripting, and database operations. We train agents using vanilla PPO with binary episode level rewards and a minimal interaction loop: no retrieval, multi-agent coordination, or specialized tools. Despite this simplicity, models trained on Endless Terminals show substantial gains: on our held-out dev set, Llama-3.2-3B improves from 4.0% to 18.2%, Qwen2.5-7B from 10.7% to 53.3%, and Qwen3-8B-openthinker-sft from 42.6% to 59.0%. These improvements transfer to human-curated benchmarks: models trained on Endless Terminals show substantial gains on held out human curated benchmarks: on TerminalBench 2.0, Llama-3.2-3B improves from 0.0% to 2.2%, Qwen2.5-7B from 2.2% to 3.4%, and Qwen3-8B-openthinker-sft from 1.1% to 6.7%, in each case outperforming alternative approaches including models with more complex agentic scaffolds. These results demonstrate that simple RL succeeds when environments scale.
Authors: Abdurahman Maarouf, Alket Bakiaj, Stefan Feuerriegel
Abstract: Venture capital (VC) investments in early-stage startups that end up being successful can yield high returns. However, predicting early-stage startup success remains challenging due to data scarcity (e.g., many VC firms have information about only a few dozen of early-stage startups and whether they were successful). This limits the effectiveness of traditional machine learning methods that rely on large labeled datasets for model training. To address this challenge, we propose an in-context learning framework for startup success prediction using large language models (LLMs) that requires no model training and leverages only a small set of labeled startups as demonstration examples. Specifically, we propose a novel k-nearest-neighbor-based in-context learning framework, called kNN-ICL, which selects the most relevant past startups as examples based on similarity. Using real-world profiles from Crunchbase, we find that the kNN-ICL approach achieves higher prediction accuracy than supervised machine learning baselines and vanilla in-context learning. Further, we study how performance varies with the number of in-context examples and find that a high balanced accuracy can be achieved with as few as 50 examples. Together, we demonstrate that in-context learning can serve as a decision-making tool for VC firms operating in data-scarce environments.
Authors: Haonan Yang, Jianchao Tang, Zhuo Li
Abstract: Time series forecasting has witnessed significant progress with deep learning. While prevailing approaches enhance forecasting performance by modifying architectures or introducing novel enhancement strategies, they often fail to dynamically disentangle and leverage the complex, intertwined temporal patterns inherent in time series, thus resulting in the learning of static, averaged representations that lack context-aware capabilities. To address this, we propose the Dual-Prototype Adaptive Disentanglement framework (DPAD), a model-agnostic auxiliary method that equips forecasting models with the ability of pattern disentanglement and context-aware adaptation. Specifically, we construct a Dynamic Dual-Prototype bank (DDP), comprising a common pattern bank with strong temporal priors to capture prevailing trend or seasonal patterns, and a rare pattern bank dynamically memorizing critical yet infrequent events, and then an Dual-Path Context-aware routing (DPC) mechanism is proposed to enhance outputs with selectively retrieved context-specific pattern representations from the DDP. Additionally, we introduce a Disentanglement-Guided Loss (DGLoss) to ensure that each prototype bank specializes in its designated role while maintaining comprehensive coverage. Comprehensive experiments demonstrate that DPAD consistently improves forecasting performance and reliability of state-of-the-art models across diverse real-world benchmarks.
Authors: Sabrina Mokhtari, Sara Kodeiri, Shubhankar Mohapatra, Florian Tram\`er, Gautam Kamath
Abstract: We revisit benchmarks for differentially private image classification. We suggest a comprehensive set of benchmarks, allowing researchers to evaluate techniques for differentially private machine learning in a variety of settings, including with and without additional data, in convex settings, and on a variety of qualitatively different datasets. We further test established techniques on these benchmarks in order to see which ideas remain effective in different settings. Finally, we create a publicly available leader board for the community to track progress in differentially private machine learning.
Authors: Yinkai Wang, Yan Zhou Chen, Xiaohui Chen, Li-Ping Liu, Soha Hassoun
Abstract: Small-molecule identification from tandem mass spectrometry (MS/MS) remains a bottleneck in untargeted settings where spectral libraries are incomplete. While deep learning offers a solution, current approaches typically fall into two extremes: explicit generative models that construct molecular graphs atom-by-atom, or joint contrastive models that learn cross-modal subspaces from scratch. We introduce SpecBridge, a novel implicit alignment framework that treats structure identification as a geometric alignment problem. SpecBridge fine-tunes a self-supervised spectral encoder (DreaMS) to project directly into the latent space of a frozen molecular foundation model (ChemBERTa), and then performs retrieval by cosine similarity to a fixed bank of precomputed molecular embeddings. Across MassSpecGym, Spectraverse, and MSnLib benchmarks, SpecBridge improves top-1 retrieval accuracy by roughly 20-25% relative to strong neural baselines, while keeping the number of trainable parameters small. These results suggest that aligning to frozen foundation models is a practical, stable alternative to designing new architectures from scratch. The code for SpecBridge is released at https://github.com/HassounLab/SpecBridge.
Authors: Yufeng Huang
Abstract: It is widely accepted from transformer research that "attention is all we need", but the amount of attention required has never been systematically quantified. Is quadratic $O(L^2)$ attention necessary, or is there a sub-quadratic attention mechanism that can achieve comparable performance? To answer this question, we introduce power-based partial attention (PPA), an attention mechanism of order $O(L^{1+p})$, where $0 \leq p \leq 1$, such that $p=0$ corresponds to sliding window attention with linear complexity, and $p=1$ corresponds to full attention. With this attention construction, we can explore how transformer architecture performance varies as a function of the attention scaling behavior controlled by $p$. The overall trend from our experiments shows an S-curve-like behavior where the performance transitions from sliding-window (linear-complexity) attention to full attention over a narrow window of $p$ values, and plateaus as $p$ approaches $1$. In our experiments, we show that there exists $0
Authors: Qinyi Liu, Mohammad Khalil, Naman Goel
Abstract: Foundation models for tabular data, such as the Tabular Prior-data Fitted Network (TabPFN), are pre-trained on a massive number of synthetic datasets generated by structural causal models (SCM). They leverage in-context learning to offer high predictive accuracy in real-world tasks. However, the fairness properties of these foundational models, which incorporate ideas from causal reasoning during pre-training, remain underexplored. In this work, we conduct a comprehensive empirical evaluation of TabPFN and its fine-tuned variants, assessing predictive performance, fairness, and robustness across varying dataset sizes and distributional shifts. Our results reveal that while TabPFN achieves stronger predictive accuracy compared to baselines and exhibits robustness to spurious correlations, improvements in fairness are moderate and inconsistent, particularly under missing-not-at-random (MNAR) covariate shifts. These findings suggest that the causal pre-training in TabPFN is helpful but insufficient for algorithmic fairness, highlighting implications for deploying TabPFN (and similar) models in practice and the need for further fairness interventions.
Authors: Zhongyu Xiao, Zhiwei Hao, Jianyuan Guo, Yong Luo, Jia Liu, Jie Xu, Han Hu
Abstract: Diffusion Large Language Models (dLLMs) offer a compelling paradigm for natural language generation, leveraging parallel decoding and bidirectional attention to achieve superior global coherence compared to autoregressive models. While recent works have accelerated inference via KV cache reuse or heuristic decoding, they overlook the intrinsic inefficiencies within the block-wise diffusion process. Specifically, they suffer from spatial redundancy by modeling informative-sparse suffix regions uniformly and temporal inefficiency by applying fixed denoising schedules across all the decoding process. To address this, we propose Streaming-dLLM, a training-free framework that streamlines inference across both spatial and temporal dimensions. Spatially, we introduce attenuation guided suffix modeling to approximate the full context by pruning redundant mask tokens. Temporally, we employ a dynamic confidence aware strategy with an early exit mechanism, allowing the model to skip unnecessary iterations for converged tokens. Extensive experiments show that Streaming-dLLM achieves up to 68.2X speedup while maintaining generation quality, highlighting its effectiveness in diffusion decoding. The code is available at https://github.com/xiaoshideta/Streaming-dLLM.
Authors: Chen Liang, Donghua Yang, Yutong Zhao, Tianle Zhang, Shenghang Zhou, Zhiyu Liang, Hengtong Zhang, Hongzhi Wang, Ziqi Li, Xiyang Zhang, Zheng Liang, Yifei Li
Abstract: Structural missingness breaks 'just impute and train': values can be undefined by causal or logical constraints, and the mask may depend on observed variables, unobserved variables (MNAR), and other missingness indicators. It simultaneously brings (i) a catch-22 situation with causal loop, prediction needs the missing features, yet inferring them depends on the missingness mechanism, (ii) under MNAR, the unseen are different, the missing part can come from a shifted distribution, and (iii) plug-in imputation, a single fill-in can lock in uncertainty and yield overconfident, biased decisions. In the Bayesian view, prediction via the posterior predictive distribution integrates over the full model posterior uncertainty, rather than relying on a single point estimate. This framework decouples (i) learning an in-model missing-value posterior from (ii) label prediction by optimizing the predictive posterior distribution, enabling posterior integration. This decoupling yields an in-model almost-free-lunch: once the posterior is learned, prediction is plug-and-play while preserving uncertainty propagation. It achieves SOTA on 43 classification and 15 imputation benchmarks, with finite-sample near Bayes-optimality guarantees under our SCM prior.
Authors: Zhiwei Zheng, Kevin Bryson
Abstract: Motivation: Pathway enrichment analysis is widely used to interpret gene expression data. Standard approaches, such as GSEA, rely on predefined phenotypic labels and pairwise comparisons, which limits their applicability in unsupervised settings. Existing unsupervised extensions, including single-sample methods, provide pathway-level summaries but primarily capture linear relationships and do not explicitly model gene-pathway associations. More recently, deep learning models have been explored to capture non-linear transcriptomic structure. However, their interpretation has typically relied on generic explainable AI (XAI) techniques designed for feature-level attribution. As these methods are not designed for pathway-level interpretation in unsupervised transcriptomic analyses, their effectiveness in this setting remains limited. Results: To bridge this gap, we introduce LaCoGSEA (Latent Correlation GSEA), an unsupervised framework that integrates deep representation learning with robust pathway statistics. LaCoGSEA employs an autoencoder to capture non-linear manifolds and proposes a global gene-latent correlation metric as a proxy for differential expression, generating dense gene rankings without prior labels. We demonstrate that LaCoGSEA offers three key advantages: (i) it achieves improved clustering performance in distinguishing cancer subtypes compared to existing unsupervised baselines; (ii) it recovers a broader range of biologically meaningful pathways at higher ranks compared with linear dimensionality reduction and gradient-based XAI methods; and (iii) it maintains high robustness and consistency across varying experimental protocols and dataset sizes. Overall, LaCoGSEA provides state-of-the-art performance in unsupervised pathway enrichment analysis. Availability and implementation: https://github.com/willyzzz/LaCoGSEA
Authors: Zhiwei Zheng, Kevin Bryson
Abstract: Advances in single-cell and spatial transcriptomic technologies have transformed tumor ecosystem profiling at cellular resolution. However, large scale studies on patient cohorts continue to rely on bulk transcriptomic data, where variation in tumor purity obscures tumor-intrinsic transcriptional signals and constrains downstream discovery. Many deconvolution methods report strong performance on synthetic bulk mixtures but fail to generalize to real patient cohorts because of unmodeled biological and technical variation. Here, we introduce TwinPurify, a representation learning framework that adapts the Barlow Twins self-supervised objective, representing a fundamental departure from the deconvolution paradigm. Rather than resolving the bulk mixture into discrete cell-type fractions, TwinPurify instead learns continuous, high-dimensional tumor embeddings by leveraging adjacent-normal profiles within the same cohort as "background" guidance, enabling the disentanglement of tumor-specific signals without relying on any external reference. Benchmarked against multiple large cancer cohorts across RNA-seq and microarray platforms, TwinPurify outperforms conventional representation learning baselines like auto-encoders in recovering tumor-intrinsic and immune signals. The purified embeddings improve molecular subtype and grade classification, enhance survival model concordance, and uncover biologically meaningful pathway activities compared to raw bulk profiles. By providing a transferable framework for decontaminating bulk transcriptomics, TwinPurify extends the utility of existing clinical datasets for molecular discovery.
Authors: Yanni Zhang, Yiming Liu, Qiang Li, Miao Qi, Dahong Xu, Jun Kong, Jianzhong Wang
Abstract: Recently, deep learning based image deblurring has been well developed. However, exploiting the detailed image features in a deep learning framework always requires a mass of parameters, which inevitably makes the network suffer from high computational burden. To solve this problem, we propose a lightweight multiinformation fusion network (LMFN) for image deblurring. The proposed LMFN is designed as an encoder-decoder architecture. In the encoding stage, the image feature is reduced to various smallscale spaces for multi-scale information extraction and fusion without a large amount of information loss. Then, a distillation network is used in the decoding stage, which allows the network benefit the most from residual learning while remaining sufficiently lightweight. Meanwhile, an information fusion strategy between distillation modules and feature channels is also carried out by attention mechanism. Through fusing different information in the proposed approach, our network can achieve state-of-the-art image deblurring result with smaller number of parameters and outperforms existing methods in model complexity.
Authors: Ariel Neufeld, Philipp Schmocker
Abstract: In this paper, we derive an $L^p$-chaos expansion based on iterated Stratonovich integrals with respect to a given exponentially integrable continuous semimartingale. By omitting the orthogonality of the expansion, we show that every $p$-integrable functional, $p \in [1,\infty)$, can be approximated by a finite sum of iterated Stratonovich integrals. Using (possibly random) neural networks as integrands, we therefere obtain universal approximation results for $p$-integrable financial derivatives in the $L^p$-sense. Moreover, we can approximately solve the $L^p$-hedging problem (coinciding for $p = 2$ with the quadratic hedging problem), where the approximating hedging strategy can be computed in closed form within short runtime.
Authors: Patrick Bajari, Zhihao Cen, Victor Chernozhukov, Manoj Manukonda, Suhas Vijaykumar, Jin Wang, Ramon Huerta, Junbo Li, Ling Leng, George Monokroussos, Shan Wang
Abstract: We develop empirical models that efficiently process large amounts of unstructured product data (text, images, prices, quantities) to produce accurate hedonic price estimates and derived indices. To achieve this, we generate abstract product attributes (or ``features'') from descriptions and images using deep neural networks. These attributes are then used to estimate the hedonic price function. To demonstrate the effectiveness of this approach, we apply the models to Amazon's data for first-party apparel sales, and estimate hedonic prices. The resulting models have a very high out-of-sample predictive accuracy, with $R^2$ ranging from $80\%$ to $90\%$. Finally, we construct the AI-based hedonic Fisher price index, chained at the year-over-year frequency, and contrast it with the CPI and other electronic indices.
Authors: Xuyang Guo, Zhao Song, Xin Yang, Ruizhe Zhang
Abstract: As large language models (LLMs) demonstrate outstanding performance across various tasks, attention-driven models have profoundly transformed the field of machine learning. Since attention computations account for the primary computational overhead in both model inference and training, efficiently computing attention matrices has become one of the core challenges in accelerating large language models. It is well-known that quantum machines possess computational advantages over classical machines, and the role of quantum computing in LLMs remains largely unexplored. In this work, we focus on leveraging the Grover search algorithm to efficiently compute a sparse attention matrix. Through comparisons with classical algorithms, we demonstrate that our method achieves quantum acceleration in polynomial time. Additionally, we observe that the generated quantum attention matrices naturally exhibit low-rank structures, providing further theoretical support for efficient modeling. Moreover, within the specific context of attention matrix computation, we conduct a systematic and detailed analysis of the error and time complexity of the proposed algorithm.
Authors: Zhengyuan Jiang, Moyang Guo, Yuepeng Hu, Yupu Wang, Neil Zhenqiang Gong
Abstract: Several companies have deployed watermark-based detection to identify AI-generated content. However, attribution--the ability to trace back to the user of a generative AI (GenAI) service who created a given AI-generated content--remains largely unexplored despite its growing importance. In this work, we aim to bridge this gap by conducting the first systematic study on watermark-based, user-level attribution of AI-generated content. Our key idea is to assign a unique watermark to each user of the GenAI service and embed this watermark into the AI-generated content created by that user. Attribution is then performed by identifying the user whose watermark best matches the one extracted from the given content. This approach, however, faces a key challenge: How should watermarks be selected for users to maximize attribution performance? To address the challenge, we first theoretically derive lower bounds on detection and attribution performance through rigorous probabilistic analysis for any given set of user watermarks. Then, we select watermarks for users to maximize these lower bounds, thereby optimizing detection and attribution performance. Our theoretical and empirical results show that watermark-based attribution inherits both the accuracy and (non-)robustness properties of the underlying watermark. Specifically, attribution remains highly accurate when the watermarked AI-generated content is either not post-processed or subjected to common post-processing such as JPEG compression, as well as black-box adversarial post-processing with limited query budgets.
Authors: Antonio Di Noia, Iuri Macocco, Aldo Glielmo, Alessandro Laio, Antonietta Mira
Abstract: The Intrinsic Dimension (ID) is a key concept in unsupervised learning and feature selection, as it is a lower bound to the number of variables which are necessary to describe a system. However, in almost any real-world dataset the ID depends on the scale at which the data are analysed. Quite typically at a small scale, the ID is very large, as the data are affected by measurement errors. At large scale, the ID can also be erroneously large, due to the curvature and the topology of the manifold containing the data. In this work, we introduce an automatic protocol to select the sweet spot, namely the correct range of scales in which the ID is meaningful and useful. This protocol is based on imposing that for distances smaller than the correct scale the density of the data is constant. In the presented framework, to estimate the density it is necessary to know the ID, therefore, this condition is imposed self-consistently. We illustrate the usefulness and robustness of this procedure to noise by benchmarks on artificial and real-world datasets.
Authors: Christopher Criscitiello, Quentin Rebjock, Andrew D. McRae, Nicolas Boumal
Abstract: We consider the dynamics of $n$ points on a sphere in $\mathbb{R}^d$ ($d \geq 2$) which attract each other according to a function $\varphi$ of their inner products. When $\varphi$ is linear ($\varphi(t) = t$), the points converge to a common value (i.e., synchronize) in various connectivity scenarios: this is part of classical work on Kuramoto oscillator networks. When $\varphi$ is exponential ($\varphi(t) = e^{\beta t}$), these dynamics correspond to a limit of how idealized transformers process data, as described by Geshkovski et al. (2025). Accordingly, they ask whether synchronization occurs for exponential $\varphi$. The answer depends on the dimension $d$. In the context of consensus for multi-agent control, Markdahl et al. (2018) show that for $d \geq 3$ (spheres), if the interaction graph is connected and $\varphi$ is increasing and convex, then the system synchronizes. We give a separate proof of this result. What is the situation on circles ($d=2$)? First, we show that $\varphi$ being increasing and convex is no longer sufficient (even for complete graphs). Then we identify a new condition under which we do have synchronization on the circle (namely, if the Taylor coefficients of $\varphi'$ are decreasing). As a corollary, this provide synchronization for exponential $\varphi$ with $\beta \in (0, 1]$. The proofs are based on nonconvex landscape analysis.
Authors: Taewoon Kim, Vincent Fran\c{c}ois-Lavet, Michael Cochez
Abstract: Agents in partially observable environments require persistent memory to integrate observations over time. While KGs (knowledge graphs) provide a natural representation for such evolving state, existing benchmarks rarely expose agents to environments where both the world dynamics and the agent's memory are explicitly graph-shaped. We introduce the Room Environment v3, a configurable environment whose hidden state is an RDF KG and whose observations are RDF triples. The agent may extend these observations into a temporal KG when storing them in long-term memory. The environment is easily adjustable in terms of grid size, number of rooms, inner walls, and moving objects. We define a lightweight temporal KG memory for agents, based on RDF-star-style qualifiers (time_added, last_accessed, num_recalled), and evaluate several symbolic baselines that maintain and query this memory under different capacity constraints. Two neural sequence models (LSTM and Transformer) serve as contrasting baselines without explicit KG structure. Agents train on one layout and are evaluated on a held-out layout with the same dynamics but a different query order, exposing train-test generalization gaps. In this setting, temporal qualifiers lead to more stable performance, and the symbolic TKG (temporal knowledge graph) agent achieves roughly fourfold higher test QA (question-answer) accuracy than the neural baselines under the same environment and query conditions. The environment, agent implementations, and experimental scripts are released for reproducible research at https://github.com/humemai/agent-room-env-v3 and https://github.com/humemai/room-env.
URLs: https://github.com/humemai/agent-room-env-v3, https://github.com/humemai/room-env.
Authors: Chongjie Si, Zhiyi Shi, Shifan Zhang, Xiaokang Yang, Hanspeter Pfister, Wei Shen
Abstract: Large language models demonstrate impressive performance on downstream tasks, yet they require extensive resource consumption when fully fine-tuning all parameters. To mitigate this, Parameter Efficient Fine-Tuning (PEFT) strategies, such as LoRA, have been developed. In this paper, we delve into the concept of task-specific directions (TSDs), which are critical for transitioning large models from pretrained states to task-specific enhancements in PEFT. We propose a framework to clearly define these directions and explore their properties and practical utilization challenges. We then introduce a novel approach, LoRA-Dash, which aims to maximize the impact of TSDs during the fine-tuning process, thereby enhancing model performance on targeted tasks. Additionally, based on our exploration of TSD, we focus on an important issue in PEFT: the initialization of LoRA. While some works have pointed out the significance of initialization for LoRA's performance and proposed various strategies, these methods are often empirical and not task-specific. To address this issue, we propose LoRA-Init. Starting from TSD, we identify the directions that require the most adjustment during fine-tuning for downstream tasks. By initializing the matrices in LoRA with these directions, LoRA-Init significantly enhances LoRA's performance. Moreover, we can combine LoRA-Dash and LoRA-Init to create the final version of LoRA based on TSDs, which we refer to as LoRA-TSD. Extensive experiments have conclusively demonstrated the effectiveness of these methods, and in-depth analyses further reveal the underlying mechanisms behind their success.
Authors: Kiran Doshi, Marco Bagatella, Stelian Coros
Abstract: The combination of behavioural cloning and neural networks has driven significant progress in robotic manipulation. As these algorithms may require a large number of demonstrations for each task of interest, they remain fundamentally inefficient in complex scenarios, in which finite datasets can hardly cover the state space. One of the remaining challenges is thus out-of-distribution (OOD) generalisation, i.e. the ability to predict correct actions for states with a low likelihood with respect to the state occupancy induced by the dataset. This issue is aggravated when the system to control is treated as a black-box, ignoring its physical properties. This work highlights widespread properties of robotic manipulation, specifically pose equivariance and locality. We investigate the effect of the choice of problem space on OOD performance of BC policies and how transformations arising from characteristic properties of manipulation can be employed for its improvement. Through controlled, simulated and real-world experiments, we empirically demonstrate that these transformations allow behaviour cloning policies, using either standard MLP-based one-step action prediction or diffusion-based action-sequence prediction, to generalise better to certain OOD problem instances. Code is available at https://github.com/kirandoshi/pst_ood_gen.
Authors: Zhendong Liu, Yi Nian, Yuehan Qin, Henry Peng Zou, Li Li, Xiyang Hu, Yue Zhao
Abstract: How can models effectively detect out-of-distribution (OOD) samples in complex, multi-label settings without extensive retraining? Existing OOD detection methods struggle to capture the intricate semantic relationships and label co-occurrences inherent in multi-label settings, often requiring large amounts of training data and failing to generalize to unseen label combinations. While large language models have revolutionized zero-shot OOD detection, they primarily focus on single-label scenarios, leaving a critical gap in handling real-world tasks where samples can be associated with multiple interdependent labels. To address these challenges, we introduce COOD, a novel zero-shot multi-label OOD detection framework. COOD leverages pre-trained vision-language models, enhancing them with a concept-based label expansion strategy and a new scoring function. By enriching the semantic space with both positive and negative concepts for each label, our approach models complex label dependencies, precisely differentiating OOD samples without the need for additional training. Extensive experiments demonstrate that our method significantly outperforms existing approaches, achieving approximately 95% average AUROC on both VOC and COCO datasets, while maintaining robust performance across varying numbers of labels and different types of OOD samples.
Authors: Marian Lupascu, Ana-Cristina Rogoz, Mihai Sorin Stupariu, Radu Tudor Ionescu
Abstract: In this survey, we systematically analyze techniques used to adapt large multimodal models (LMMs) for low-resource (LR) languages, examining approaches ranging from visual enhancement and data creation to cross-modal transfer and fusion strategies. Through a comprehensive analysis of 117 studies across 96 LR languages, we identify key patterns in how researchers tackle the challenges of limited data and computational resources. We categorize works into resource-oriented and method-oriented contributions, further dividing contributions into relevant sub-categories. We compare method-oriented contributions in terms of performance and efficiency, discussing benefits and limitations of representative studies. We find that visual information often serves as a crucial bridge for improving model performance in LR settings, though significant challenges remain in areas such as hallucination mitigation and computational efficiency. In summary, we provide researchers with a clear understanding of current approaches and remaining challenges in making LMMs more accessible to speakers of LR (understudied) languages. We complement our survey with an open-source repository available at: https://github.com/marianlupascu/LMM4LRL-Survey.
Authors: Zhonghao Yang, Linye Lyu, Xuanhang Chang, Daojing He, YU LI
Abstract: Latent Diffusion Models (LDMs) have established themselves as powerful tools in the rapidly evolving field of image generation, capable of producing highly realistic images. However, their widespread adoption raises critical concerns about copyright infringement and the misuse of generated content. Watermarking techniques have emerged as a promising solution, enabling copyright identification and misuse tracing through imperceptible markers embedded in generated images. Among these, latent-based watermarking techniques are particularly promising, as they embed watermarks directly into the latent noise without altering the underlying LDM architecture. In this work, we demonstrate that such latent-based watermarks are practically vulnerable to detection and compromise through systematic analysis of output images' statistical patterns for the first time. To counter this, we propose SWA-LDM (Stealthy Watermark for LDM), a lightweight framework that enhances stealth by dynamically randomizing the embedded watermarks using the Gaussian-distributed latent noise inherent to diffusion models. By embedding unique, pattern-free signatures per image, SWA-LDM eliminates detectable artifacts while preserving image quality and extraction robustness. Experiments demonstrate an average of 20% improvement in stealth over state-of-the-art methods, enabling secure deployment of watermarked generative AI in real-world applications.
Authors: Tianyi Zeng, Tianyi Wang, Zimo Zeng, Feiyang Zhang, Jiseop Byeon, Yujin Wang, Yajie Zou, Yangyang Wang, Junfeng Jiao, Christian Claudel, Xinbo Chen
Abstract: Accurate state estimation is fundamental to intelligent vehicles. Wheel load, one of the most important chassis states, serves as an essential input for advanced driver assistance systems (ADAS) and exerts a direct influence on vehicle stability and safety. However, wheel load estimation remains challenging due to the complexity of chassis modeling and the susceptibility of nonlinear systems to noise. To address these issues, this paper first introduces a refined suspension linkage-level modeling approach that constructs a nonlinear instantaneous dynamic model by explicitly considering the complex geometric structure of the suspension. Building upon this, we propose a damper characteristics-based Bayesian physics-informed neural network (Damper-B-PINN) framework to estimate dynamic wheel load, which leverages the suspension dynamics as physical guidance of PINN while employing Bayesian inference to mitigate the effects of system noise and uncertainty. Moreover, a damper-characteristic physics conditioning (DPC) module is designed for embedding physical prior. The proposed Damper-B-PINN is evaluated using both high-fidelity simulation datasets generated by CarSim software and real-world datasets collected from a Formula Student race car. Experimental results demonstrate that our Damper-B-PINN consistently outperforms existing methods across various test conditions, particularly extreme ones. These findings highlight the potential of the proposed Damper-B-PINN framework to enhance the accuracy and robustness of dynamic wheel load estimation, thereby improving the reliability and safety of ADAS applications.
Authors: Anne-Men Huijzer, Thomas Chaffey, Bart Besselink, Henk J. van Waarde
Abstract: Energy-based learning algorithms are alternatives to backpropagation and are well-suited to distributed implementations in analog electronic devices. However, a rigorous theory of convergence is lacking. We make a first step in this direction by analysing a particular energybased learning algorithm, Contrastive Learning, applied to a network of linear adjustable resistors. It is shown that, in this setup, Contrastive Learning is equivalent to projected gradient descent on a convex function with Lipschitz continuous gradient, giving a guarantee of convergence of the algorithm for a range of stepsizes. This convergence result is then extended to a stochastic variant of Contrastive Learning.
Authors: Lukas Aichberger, Alasdair Paren, Guohao Li, Philip Torr, Yarin Gal, Adel Bibi
Abstract: Recent advances in operating system (OS) agents have enabled vision-language models (VLMs) to directly control a user's computer. Unlike conventional VLMs that passively output text, OS agents autonomously perform computer-based tasks in response to a single user prompt. OS agents do so by capturing, parsing, and analysing screenshots and executing low-level actions via application programming interfaces (APIs), such as mouse clicks and keyboard inputs. This direct interaction with the OS significantly raises the stakes, as failures or manipulations can have immediate and tangible consequences. In this work, we uncover a novel attack vector against these OS agents: Malicious Image Patches (MIPs), adversarially perturbed screen regions that, when captured by an OS agent, induce it to perform harmful actions by exploiting specific APIs. For instance, a MIP can be embedded in a desktop wallpaper or shared on social media to cause an OS agent to exfiltrate sensitive user data. We show that MIPs generalise across user prompts and screen configurations, and that they can hijack multiple OS agents even during the execution of benign instructions. These findings expose critical security vulnerabilities in OS agents that have to be carefully addressed before their widespread deployment.
Authors: Fangtong Zhou, Xiaorui Liu, Ruozhou Yu, Guoliang Xue
Abstract: Traffic Engineering (TE) in large-scale networks like cloud Wide Area Networks (WANs) and Low Earth Orbit (LEO) satellite constellations is a critical challenge. Although learning-based approaches have been proposed to address the scalability of traditional TE algorithms, their practical application is often hindered by a lack of generalization, high training overhead, and a failure to respect link capacities. This paper proposes TELGEN, a novel TE algorithm that learns to solve TE problems efficiently in large-scale network scenarios, while achieving superior generalizability across diverse network conditions. TELGEN is based on the novel idea of transforming the problem of "predicting the optimal TE solution" into "predicting the optimal TE algorithm", which enables TELGEN to learn and efficiently approximate the end-to-end solving process of classical optimal TE algorithms. The learned algorithm is agnostic to the exact underlying network topology or traffic patterns, and is able to very efficiently solve TE problems given arbitrary inputs and generalize well to unseen topologies and demands. We train and evaluate TELGEN with random and real-world topologies, with networks of up to 5000 nodes and 3.6x10^6 links in testing. TELGEN shows less than 3% optimality gap while ensuring feasibility in all testing scenarios, even when the test network has 2-20x more nodes than the largest training network. It also saves up to 84% TE solving time than traditional interior-point method, and reduces up to 79.6% training time per epoch than the state-of-the-art learning-based algorithm.
Authors: Kevin Lane, Morteza Karimzadeh
Abstract: Foundation models have garnered increasing attention for representation learning in remote sensing. Many such foundation models adopt approaches that have demonstrated success in computer vision with minimal domain-specific modification. However, the development and application of foundation models in this field are still burgeoning, as there are a variety of competing approaches for how to most effectively leverage remotely sensed data. This paper examines these approaches, along with their roots in the computer vision field. This is done to characterize potential advantages and pitfalls, while outlining future directions to further improve remote sensing-specific foundation models. We discuss the quality of the learned representations and methods to alleviate the need for massive compute resources. We first examine single-sensor remote foundation models to introduce concepts and provide context, and then place emphasis on incorporating the multi-sensor aspect of Earth observations into foundation models. In particular, we explore the extent to which existing approaches leverage multiple sensors in training foundation models in relation to multi-modal foundation models. Finally, we identify opportunities for further harnessing the vast amounts of unlabeled, seasonal, and multi-sensor remote sensing observations.
Authors: Piotr Nawrot, Robert Li, Renjie Huang, Sebastian Ruder, Kelly Marchisio, Edoardo M. Ponti
Abstract: Sparse attention offers a promising strategy to extend long-context capabilities in Transformer LLMs, yet its efficiency-accuracy trade-offs remain unclear due to the lack of comprehensive evaluation. We address this gap with the largest-scale empirical analysis to date of training-free sparse attention, evaluating six methods across multiple model families and sizes, sequences up to 128K tokens, and sparsity levels up to 0.95 (i.e., $1/20$ attention budget) on nine diverse tasks. We first organise the rapidly evolving landscape of sparse attention methods into a taxonomy along four design axes. Our analysis then yields actionable insights: 1) sparse attention is effective -- larger sparse models outperform smaller dense ones at equivalent cost, improving the Pareto frontier; 2) due to computational constraints, token-to-page importance estimation is unfeasible during prefilling, where the choice of an alternative solution (global-to-token or block-to-block) depends on the task, but is possible during decoding, enabling better generalisation and tolerance to higher sparsity; 3) longer sequences tolerate higher sparsity, suggesting that fixed-budget methods in production are suboptimal. Together, these findings provide practical guidance for deploying sparse attention and methodological recommendations for future evaluations. Our code is available at https://github.com/PiotrNawrot/sparse-frontier.
Authors: Yaoning Yu, Ye Yu, Peiyan Zhang, Kai Wei, Haojing Luo, Haohan Wang
Abstract: Prompt quality plays a critical role in the performance of large language models (LLMs), motivating a growing body of work on prompt optimization. Most existing methods optimize prompts over a fixed dataset, assuming static input distributions and offering limited support for iterative improvement. We introduce SIPDO (Self-Improving Prompts through Data-Augmented Optimization), a closed-loop framework for prompt learning that integrates synthetic data generation into the optimization process. SIPDO couples a synthetic data generator with a prompt optimizer, where the generator produces new examples that reveal current prompt weaknesses and the optimizer incrementally refines the prompt in response. This feedback-driven loop enables systematic improvement of prompt performance without assuming access to external supervision or new tasks. Experiments across question answering and reasoning benchmarks show that SIPDO outperforms standard prompt tuning methods, highlighting the value of integrating data synthesis into prompt learning workflows.
Authors: Julia Nakhleh, Robert D. Nowak
Abstract: Overparameterized neural networks can interpolate a given dataset in many different ways, prompting the fundamental question: which among these solutions should we prefer, and what explicit regularization strategies will provably yield these solutions? This paper addresses the challenge of finding the sparsest interpolating ReLU network--i.e., the network with the fewest nonzero parameters or neurons--a goal with wide-ranging implications for efficiency, generalization, interpretability, theory, and model compression. Unlike post hoc pruning approaches, we propose a continuous, almost-everywhere differentiable training objective whose global minima are guaranteed to correspond to the sparsest single-hidden-layer ReLU networks that fit the data. This result marks a conceptual advance: it recasts the combinatorial problem of sparse interpolation as a smooth optimization task, potentially enabling the use of gradient-based training methods. Our objective is based on minimizing $\ell^p$ quasinorms of the weights for $0 < p < 1$, a classical sparsity-promoting strategy in finite-dimensional settings. However, applying these ideas to neural networks presents new challenges: the function class is infinite-dimensional, and the weights are learned using a highly nonconvex objective. We prove that, under our formulation, global minimizers correspond exactly to sparsest solutions. Our work lays a foundation for understanding when and how continuous sparsity-inducing objectives can be leveraged to recover sparse networks through training.
Authors: Matthew C. Kelley
Abstract: Forced alignment is a common tool to align audio with orthographic and phonetic transcriptions. Most forced alignment tools provide only a single estimate of a boundary. The present project introduces a method of deriving confidence intervals for these boundaries using a neural network ensemble technique. Ten different segment classifier neural networks were previously trained, and the alignment process is repeated with each model. The alignment ensemble is then used to place the boundary at the median of the boundaries in the ensemble, and 97.85% confidence intervals are constructed using order statistics. Having confidence intervals provides an estimate of the uncertainty in the boundary placement, facilitating tasks like finding boundaries that should be reviewed. As a bonus, on the Buckeye and TIMIT corpora, the ensemble boundaries show a slight overall improvement over using just a single model. The confidence intervals can be emitted during the alignment process as JSON files and a main table for programmatic and statistical analysis. For familiarity, they are also output as Praat TextGrids using a point tier to represent the intervals.
Authors: Ren Yi, Octavian Suciu, Adria Gascon, Sarah Meiklejohn, Eugene Bagdasarian, Marco Gruteser
Abstract: We study the ability of language models to reason about appropriate information disclosure - a central aspect of the evolving field of agentic privacy. Whereas previous works have focused on evaluating a model's ability to align with human decisions, we examine the role of ambiguity and missing context on model performance when making information-sharing decisions. We identify context ambiguity as a crucial barrier for high performance in privacy assessments. By designing Camber, a framework for context disambiguation, we show that model-generated decision rationales can reveal ambiguities and that systematically disambiguating context based on these rationales leads to significant accuracy improvements (up to 13.3% in precision and up to 22.3% in recall) as well as reductions in prompt sensitivity. Overall, our results indicate that approaches for context disambiguation are a promising way forward to enhance agentic privacy reasoning.
Authors: Yue Kang, Mingshuo Liu, Bongsoo Yi, Jing Lyu, Zhi Zhang, Doudou Zhou, Yao Li
Abstract: Generalized linear bandits have been extensively studied due to their broad applicability in real-world online decision-making problems. However, these methods typically assume that the expected reward function is known to the users, an assumption that is often unrealistic in practice. Misspecification of this link function can lead to the failure of all existing algorithms. In this work, we address this critical limitation by introducing a new problem of generalized linear bandits with unknown reward functions, also known as single index bandits. We first consider the case where the unknown reward function is monotonically increasing, and propose two novel and efficient algorithms, STOR and ESTOR, that achieve decent regrets under standard assumptions. Notably, our ESTOR can obtain the nearly optimal regret bound $\tilde{O}_T(\sqrt{T})$ in terms of the time horizon $T$. We then extend our methods to the high-dimensional sparse setting and show that the same regret rate can be attained with the sparsity index. Next, we introduce GSTOR, an algorithm that is agnostic to general reward functions, and establish regret bounds under a Gaussian design assumption. Finally, we validate the efficiency and effectiveness of our algorithms through experiments on both synthetic and real-world datasets.
Authors: David Bani-Harouni, Chantal Pellegrini, Ege \"Ozsoy, Matthias Keicher, Nassir Navab
Abstract: Clinical decision-making is a dynamic, interactive, and cyclic process where doctors have to repeatedly decide on which clinical action to perform and consider newly uncovered information for diagnosis and treatment. Large Language Models (LLMs) have the potential to support clinicians in this process, however, most applications of LLMs in clinical decision support suffer from one of two limitations: Either they assume the unrealistic scenario of immediate availability of all patient information and do not model the interactive and iterative investigation process, or they restrict themselves to the limited "out-of-the-box" capabilities of large pre-trained models without performing task-specific training. In contrast to this, we propose to model clinical decision-making for diagnosis with a hypothesis-driven uncertainty-aware language agent, LA-CDM, that converges towards a diagnosis via repeatedly requesting and interpreting relevant tests. Using a hybrid training paradigm combining supervised and reinforcement learning, we train LA-CDM with three objectives targeting critical aspects of clinical decision-making: accurate hypothesis generation, hypothesis uncertainty estimation, and efficient decision-making. We evaluate our methodology on MIMIC-CDM, a real-world dataset covering four abdominal diseases containing various clinical tests and show the benefit of explicitly training clinical decision-making for increasing diagnostic performance and efficiency.
Authors: Qizheng Zhang, Michael Wornow, Gerry Wan, Kunle Olukotun
Abstract: LLM-based agent applications have shown increasingly remarkable capabilities in complex workflows but incur substantial costs and latency due to extensive planning and reasoning requirements. Existing LLM caching techniques (like context caching and semantic caching), primarily designed for serving chatbots, are insufficient for agent applications where outputs depend on external data and environmental contexts. We propose Agentic Plan Caching (APC), a novel test-time memory that extracts, stores, adapts, and reuses structured plan templates from planning stages of agent applications across semantically similar tasks to reduce the cost and latency of serving. Unlike traditional semantic caching, our system extracts plan templates from completed agent executions at test-time, employs keyword extraction to match new requests against cached plans, and utilizes lightweight models to adapt these templates to task-specific plans with contexts. Evaluation across multiple real-world agent applications shows that our system can reduce costs by 50.31% and latency by 27.28% on average while maintaining performance, offering a more efficient solution for serving LLM-based agents that complements existing LLM serving infrastructures.
Authors: Songtao Liu, Peng Liu
Abstract: Pruning is a highly effective approach for compressing large language models (LLMs), significantly reducing inference latency. However, conventional training-free structured pruning methods often employ a heuristic metric that indiscriminately removes some attention heads across all pruning layers, without considering their positions within the network architecture. In this work, we propose a novel pruning algorithm that strategically prunes attention heads in the model's higher layers. Since the removal of attention heads can alter the magnitude of token representations, we introduce an adaptive rescaling parameter that calibrates the representation scale post-pruning to counteract this effect. We conduct comprehensive experiments on a wide range of LLMs, including LLaMA3.1-8B, Mistral-7B-v0.3, Qwen2-7B, and Gemma2-9B. Our evaluation includes both generation and discriminative tasks across 27 datasets. The results consistently demonstrate that our method outperforms existing structured pruning methods. This improvement is particularly notable in generation tasks, where our approach significantly outperforms existing baselines. Code is available at https://github.com/SongtaoLiu0823/HARP.
Authors: Dylan Bouchard, Mohit Singh Chauhan, David Skarbrevik, Ho-Kyeong Ra, Viren Bajaj, Zeya Ahmad
Abstract: Hallucinations, defined as instances where Large Language Models (LLMs) generate false or misleading content, pose a significant challenge that impacts the safety and trust of downstream applications. We introduce UQLM, a Python package for LLM hallucination detection using state-of-the-art uncertainty quantification (UQ) techniques. This toolkit offers a suite of UQ-based scorers that compute response-level confidence scores ranging from 0 to 1. This library provides an off-the-shelf solution for UQ-based hallucination detection that can be easily integrated to enhance the reliability of LLM outputs.
Authors: Noam Razin, Yong Lin, Jiarui Yao, Sanjeev Arora
Abstract: Reward models are key to language model post-training and inference pipelines. Conveniently, recent work showed that every language model defines an implicit reward model (IM-RM), without requiring any architectural changes. However, such IM-RMs tend to generalize worse, especially out-of-distribution, compared to explicit reward models (EX-RMs) that apply a dedicated linear head over the hidden representations of a language model. The existence of a generalization gap is puzzling, as EX-RMs and IM-RMs are nearly identical. They can be trained using the same data, loss function, and language model, and differ only in how the reward is computed. Toward a fundamental understanding of the implicit biases underlying different reward model types, we investigate the root cause of this gap. Our main finding, backed by theory and experiments, is that IM-RMs rely more heavily on superficial token-level cues. Consequently, they often generalize worse than EX-RMs under token-level distribution shifts, as well as in-distribution. Furthermore, we provide evidence against alternative hypotheses for the generalization gap. Most notably, we challenge the claim that IM-RMs struggle in tasks where generation is harder than verification because they can operate both as a verifier and a generator. Overall, our results highlight that seemingly minor design choices can substantially impact the generalization behavior of reward models.
Authors: Roberto Miele, Niklas Linde
Abstract: Diffusion models offer stable training and state-of-the-art performance for deep generative modeling tasks. Here, we consider their use in the context of multivariate subsurface modeling and probabilistic inversion. We first demonstrate that diffusion models enhance multivariate modeling capabilities compared to variational autoencoders and generative adversarial networks. In diffusion modeling, the generative process involves a comparatively large number of time steps with update rules that can be modified to account for conditioning data. We propose different corrections to the popular Diffusion Posterior Sampling approach by Chung et al. (2023). In particular, we introduce a likelihood approximation accounting for the noise-contamination that is inherent in diffusion modeling. We assess performance in a multivariate geological scenario involving facies and correlated acoustic impedance. Conditional modeling is demonstrated using both local hard data (well logs) and nonlinear geophysics (fullstack seismic data). Our tests show significantly improved statistical robustness, enhanced sampling of the posterior probability density function and reduced computational costs, compared to the original approach. The method can be used with both hard and indirect conditioning data, individually or simultaneously. As the inversion is included within the diffusion process, it is faster than other methods requiring an outer-loop around the generative model, such as Markov chain Monte Carlo.
Authors: Mingruo Yuan, Shuyi Zhang, Ben Kao
Abstract: Accurate confidence estimation is essential for trustworthy large language models (LLMs) systems, as it empowers the user to determine when to trust outputs and enables reliable deployment in safety-critical applications. Current confidence estimation methods for LLMs neglect the relevance between responses and contextual information, a crucial factor in output quality evaluation, particularly in scenarios where background knowledge is provided. To bridge this gap, we propose CRUX (Context-aware entropy Reduction and Unified consistency eXamination), the first framework that integrates context faithfulness and consistency for confidence estimation via two novel metrics. First, contextual entropy reduction represents data uncertainty with the information gain through contrastive sampling with and without context. Second, unified consistency examination captures potential model uncertainty through the global consistency of the generated answers with and without context. Experiments across three benchmark datasets (CoQA, SQuAD, QuAC) and two domain-specific datasets (BioASQ, EduQG) demonstrate CRUX's effectiveness, achieving the highest AUROC than existing baselines.
Authors: Zongyou Yang, Jonathan Loo, Yinghan Hou
Abstract: Recently, a significant improvement in the accuracy of 3D human pose estimation has been achieved by combining convolutional neural networks (CNNs) with pyramid grid alignment feedback loops. Additionally, innovative breakthroughs have been made in the field of computer vision through the adoption of Transformer-based temporal analysis architectures. Given these advancements, this study aims to deeply optimize and improve the existing Pymaf network architecture. The main innovations of this paper include: (1) Introducing a Transformer feature extraction network layer based on self-attention mechanisms to enhance the capture of low-level features; (2) Enhancing the understanding and capture of temporal signals in video sequences through feature temporal fusion techniques; (3) Implementing spatial pyramid structures to achieve multi-scale feature fusion, effectively balancing feature representations differences across different scales. The new PyCAT4 model obtained in this study is validated through experiments on the COCO and 3DPW datasets. The results demonstrate that the proposed improvement strategies significantly enhance the network's detection capability in human pose estimation, further advancing the development of human pose estimation technology.
Authors: Mian Zhang, Shujian Liu, Sixun Dong, Ming Yin, Yebowen Hu, Xun Wang, Steven Ma, Song Wang, Sathish Reddy Indurthi, Haoyun Deng, Zhiyu Zoey Chen, Kaiqiang Song
Abstract: Instruction following has catalyzed the recent era of Large Language Models (LLMs) and is the foundational skill underpinning more advanced capabilities such as reasoning and agentic behaviors. As tasks grow more challenging, the logic structures embedded in natural language instructions becomes increasingly intricate. However, how well LLMs perform on such logic-rich instructions remains under-explored. We propose LogicIFGen and LogicIFEval. LogicIFGen is a scalable, automated framework for generating verifiable instructions from code functions, which can naturally express rich logic such as conditions, loops, and function calls. We further curate a collection of complex code functions and use LogicIFGen to construct LogicIFEval, a benchmark comprising 426 verifiable logic-rich instructions. Our experiments demonstrate that current state-of-the-art LLMs still struggle to correctly follow the instructions in LogicIFEval. Most LLMs can only follow fewer than 60% of the instructions, revealing significant deficiencies in the instruction-following ability. Code and Benchmark: https://github.com/mianzhang/LogicIF
Authors: Chenyang Wang, Roger Olsson, Stefan Forsstr\"om, Qing He
Abstract: Empowered by deep learning, semantic communication marks a paradigm shift from transmitting raw data to conveying task-relevant meaning, enabling more efficient and intelligent wireless systems. In this study, we explore a deep learning-based task-oriented communication framework that jointly considers classification performance, computational latency, and communication cost. We evaluate ResNets-based models on the CIFAR-10 and CIFAR-100 datasets to simulate real-world classification tasks in wireless environments. We partition the model at various points to simulate split inference across a wireless channel. By varying the split location and the size of the transmitted semantic feature vector, we systematically analyze the trade-offs between task accuracy and resource efficiency. Experimental results show that, with appropriate model partitioning and semantic feature compression, the system can retain over 85\% of baseline accuracy while significantly reducing both computational load and communication overhead.
Authors: Lun Ai, Johannes Langer, Ute Schmid, Stephen Muggleton
Abstract: Ultra Strong Machine Learning (USML) refers to symbolic learning systems that not only improve their own performance but can also teach their acquired knowledge to quantifiably improve human performance. We introduce LENS (Logic Programming Explanation via Neural Summarisation), a neuro-symbolic framework that combines symbolic program synthesis with large language models (LLMs). This framework automatically generates natural language explanations of learned logic programs, replacing hand-crafted templates used in prior USML work. Using LLMs-as-judges evaluation and expert validation, we show that LENS produces higher-quality explanations than both direct LLM prompting and hand-crafted templates. We then examine whether LENS explanations suffice for achieving USML in a human trial teaching active learning strategies across three related domains. Our exploratory analysis suggests that concise, expert-written explanations may benefit learners with higher initial performance, while LLM-generated explanations provide no advantage over human self learning despite being rated as higher quality. This case study reveals that achieving USML requires methods grounded in human learning, where current LLM-generated explanations do not capture human cognitive constraints and LLMs-as-judges evaluations do not reflect what effectively supports human learning.
Authors: Dominic Broadbent, Nick Whiteley, Robert Allison, Tom Lovett
Abstract: Existing distribution compression methods reduce the number of observations in a dataset by minimising the Maximum Mean Discrepancy (MMD) between original and compressed sets, but modern datasets are often large in both sample size and dimensionality. We propose Bilateral Distribution Compression (BDC), a two-stage framework that compresses along both axes while preserving the underlying distribution, with overall linear time and memory complexity in dataset size and dimension. Central to BDC is the Decoded MMD (DMMD), which we introduce to quantify the discrepancy between the original data and a compressed set decoded from a low-dimensional latent space. BDC proceeds by (i) learning a low-dimensional projection using the Reconstruction MMD (RMMD), and (ii) optimising a latent compressed set with the Encoded MMD (EMMD). We show that this procedure minimises the DMMD, guaranteeing that the compressed set faithfully represents the original distribution. Experiments show that BDC can achieve comparable or superior downstream task performance to ambient-space compression at substantially lower cost and with significantly higher rates of compression.
Authors: Chen Liang, Zhaoqi Huang, Haofen Wang, Fu Chai, Chunying Yu, Huanhuan Wei, Zhengjie Liu, Yanpeng Li, Hongjun Wang, Ruifeng Luo, Xianzhong Zhao
Abstract: Large language models (LLMs), as a novel information technology, are seeing increasing adoption in the Architecture, Engineering, and Construction (AEC) field. They have shown their potential to streamline processes throughout the building lifecycle. However, the robustness and reliability of LLMs in such a specialized and safety-critical domain remain to be evaluated. To address this challenge, this paper establishes AECBench, a comprehensive benchmark designed to quantify the strengths and limitations of current LLMs in the AEC domain. The benchmark features a five-level, cognition-oriented evaluation framework (i.e., Knowledge Memorization, Understanding, Reasoning, Calculation, and Application). Based on the framework, 23 representative evaluation tasks were defined. These tasks were derived from authentic AEC practice, with scope ranging from codes retrieval to specialized documents generation. Subsequently, a 4,800-question dataset encompassing diverse formats, including open-ended questions, was crafted primarily by engineers and validated through a two-round expert review. Furthermore, an "LLM-as-a-Judge" approach was introduced to provide a scalable and consistent methodology for evaluating complex, long-form responses leveraging expert-derived rubrics. Through the evaluation of nine LLMs, a clear performance decline across five cognitive levels was revealed. Despite demonstrating proficiency in foundational tasks at the Knowledge Memorization and Understanding levels, the models showed significant performance deficits, particularly in interpreting knowledge from tables in building codes, executing complex reasoning and calculation, and generating domain-specific documents. Consequently, this study lays the groundwork for future research and development aimed at the robust and reliable integration of LLMs into safety-critical engineering practices.
Authors: Malik Tiomoko, Ekkehard Schnoor
Abstract: Regularized linear regression is central to machine learning, yet its high-dimensional behavior with informative priors remains poorly understood. We provide the first exact asymptotic characterization of training and test risks for maximum a posteriori (MAP) regression with Gaussian priors centered at a domain-informed initialization. Our framework unifies ridge regression, least squares, and prior-informed estimators, and -- using random matrix theory -- yields closed-form risk formulas that expose the bias-variance-prior tradeoff, explain double descent, and quantify prior mismatch. We also identify a closed-form minimizer of test risk, enabling a simple estimator of the optimal regularization parameter. Simulations confirm the theory with high accuracy. By connecting Bayesian priors, classical regularization, and modern asymptotics, our results provide both conceptual clarity and practical guidance for learning with structured prior knowledge.
Authors: Ekkehard Schnoor, Malik Tiomoko, Jawher Said, Alex Jung, Wojciech Samek
Abstract: Concept Activation Vectors (CAVs) are a tool from explainable AI, offering a promising approach for understanding how human-understandable concepts are encoded in a model's latent spaces. They are computed from hidden-layer activations of inputs belonging either to a concept class or to non-concept examples. Adopting a probabilistic perspective, the distribution of the (non-)concept inputs induces a distribution over the CAV, making it a random vector in the latent space. This enables us to derive mean and covariance for different types of CAVs, leading to a unified theoretical view. This probabilistic perspective also reveals a potential vulnerability: CAVs can strongly depend on the rather arbitrary non-concept distribution, a factor largely overlooked in prior work. We illustrate this with a simple yet effective adversarial attack, underscoring the need for a more systematic study.
Authors: R\u{a}zvan-Andrei Mati\c{s}an, Vincent Tao Hu, Grigory Bartosh, Bj\"orn Ommer, Cees G. M. Snoek, Max Welling, Jan-Willem van de Meent, Mohammad Mahdi Derakhshani, Floor Eijkelboom
Abstract: We introduce Purrception, a variational flow matching approach for vector-quantized image generation that provides explicit categorical supervision while maintaining continuous transport dynamics. Our method adapts Variational Flow Matching to vector-quantized latents by learning categorical posteriors over codebook indices while computing velocity fields in the continuous embedding space. This combines the geometric awareness of continuous methods with the discrete supervision of categorical approaches, enabling uncertainty quantification over plausible codes and temperature-controlled generation. We evaluate Purrception on ImageNet-1k 256x256 generation. Training converges faster than both continuous flow matching and discrete flow matching baselines while achieving competitive FID scores with state-of-the-art models. This demonstrates that Variational Flow Matching can effectively bridge continuous transport and discrete supervision for improved training efficiency in image generation.
Authors: Md Abdullah Al Mazid, Liangdong Deng, Naphtali Rishe
Abstract: Clouds remain a major obstacle in optical satellite imaging, limiting accurate environmental and climate analysis. To address the strong spectral variability and the large scale differences among cloud types, we propose MSCloudCAM, a novel multi-scale context adapter network with convolution based cross-attention tailored for multispectral and multi-sensor cloud segmentation. A key contribution of MSCloudCAM is the explicit modeling of multiple complementary multi-scale context extractors. And also, rather than simply stacking or concatenating their outputs, our formulation uses one extractor's fine-resolution features and the other extractor's global contextual representations enabling dynamic, scale-aware feature selection. Building on this idea, we design a new convolution-based cross attention adapter that effectively fuses localized, detailed information with broader multi-scale context. Integrated with a hierarchical vision backbone and refined through channel and spatial attention mechanisms, MSCloudCAM achieves strong spectral-spatial discrimination. Experiments on various multisensor datatsets e.g. CloudSEN12 (Sentinel-2) and L8Biome (Landsat-8), demonstrate that MSCloudCAM achieves superior overall segmentation performance and competitive class-wise accuracy compared to recent state-of-the-art models, while maintaining competitive model complexity, highlighting the novelty and effectiveness of the proposed design for large-scale Earth observation.
Authors: Kunwoong Kim, Kyungseon Lee, Jihu Lee, Dongyoon Yang, Yongdai Kim
Abstract: Algorithmic fairness is a socially crucial topic in real-world applications of AI. Among many notions of fairness, subgroup fairness is widely studied when multiple sensitive attributes (e.g., gender, race, age) are present. However, as the number of sensitive attributes grows, the number of subgroups increases accordingly, creating heavy computational burdens and data sparsity problem (subgroups with too small sizes). In this paper, we develop a novel learning algorithm for subgroup fairness which resolves these issues by focusing on subgroups with sufficient sample sizes as well as marginal fairness (fairness for each sensitive attribute). To this end, we formalize a notion of subgroup-subset fairness and introduce a corresponding distributional fairness measure called the supremum Integral Probability Metric (supIPM). Building on this formulation, we propose the Doubly Regressing Adversarial learning for subgroup Fairness (DRAF) algorithm, which reduces a surrogate fairness gap for supIPM with much less computation than directly reducing supIPM. Theoretically, we prove that the proposed surrogate fairness gap is an upper bound of supIPM. Empirically, we show that the DRAF algorithm outperforms baseline methods in benchmark datasets, specifically when the number of sensitive attributes is large so that many subgroups are very small.
Authors: Valter Uotila, V\"ain\"o Mehtola, Ilmo Salmenper\"a, Bo Zhao
Abstract: Symmetry is a strong inductive bias in geometric deep learning and its quantum counterpart, and has attracted increasing attention for improving the trainability of QML models. Yet incorporating symmetries into quantum machine learning (QML) ansatzes is not free: symmetrization often adds gates and constrains the circuits. To understand these effects, we present Twirlator, which is an automated pipeline that symmetrizes parameterized QML ansatzes and quantifies the trade-offs as the amount of symmetry increases. Twirlator models partial symmetries by the size of a subgroup of the symmetric group, enabling analysis between the ``no symmetry'' and ``full symmetry'' extremes. Across 19 common ansatz patterns, Twirlator symmetrizes circuits with respect to any subgroup of $S_n$ and measures (1) generator drift, (2) circuit overhead (depth and size), and (3) expressibility and entangling capability. The experimental evaluation focuses on subgroups of $S_4$ and $S_5$. Twirlator reveals that larger subgroups typically increase circuit overhead, reduce expressibility, and often increase entangling capability. The pipeline and results provide practical guidance for selecting ansatz patterns and symmetry levels that balance hardware cost and model performance in symmetry-aware QML applications.
Authors: Antonio Di Noia, Federico Ravenda, Antonietta Mira
Abstract: Dimensionality reduction is a fundamental task in modern data science. Several projection methods specifically tailored to take into account the non-linearity of the data via local embeddings have been proposed. Such methods are often based on local neighbourhood structures and require tuning the number of neighbours that define this local structure, and the dimensionality of the lower-dimensional space onto which the data are projected. Such choices critically influence the quality of the resulting embedding. In this paper, we exploit a recently proposed intrinsic dimension estimator which also returns the optimal locally adaptive neighbourhood sizes according to some desirable criteria. In principle, this adaptive framework can be employed to perform an optimal hyper-parameter tuning of any dimensionality reduction algorithm that relies on local neighbourhood structures. Numerical experiments on both real-world and simulated datasets show that the proposed method can be used to significantly improve well-known projection methods when employed for various learning tasks, with improvements measurable through both quantitative metrics and the quality of low-dimensional visualizations.
Authors: Yunkai Zhang, Qiang Zhang, Feng Lin, Ruizhong Qiu, Hanchao Yu, Jiayi Liu, Yinglong Xia, Benyu Zhang, Zeyu Zheng, Diji Yang
Abstract: Optimizing recommender systems for objectives beyond accuracy, such as diversity, novelty, and personalization, is crucial for long-term user satisfaction. To this end, industrial practitioners have accumulated vast amounts of structured domain knowledge, which we term human priors (e.g., item taxonomies, temporal patterns). This knowledge is typically applied through post-hoc adjustments during ranking or post-ranking. However, this approach remains decoupled from the core model learning, which is particularly undesirable as the industry shifts to end-to-end generative recommendation foundation models. On the other hand, many methods targeting these beyond-accuracy objectives often require architecture-specific modifications and discard these valuable human priors by learning user intent in a fully unsupervised manner. Instead of discarding the human priors accumulated over years of practice, we introduce a backbone-agnostic framework that seamlessly integrates these human priors directly into the end-to-end training of generative recommenders. With lightweight, prior-conditioned adapter heads inspired by efficient LLM decoding strategies, our approach guides the model to disentangle user intent along human-understandable axes (e.g., interaction types, long- vs. short-term interests). We also introduce a hierarchical composition strategy for modeling complex interactions across different prior types. Extensive experiments on three large-scale datasets demonstrate that our method significantly enhances both accuracy and beyond-accuracy objectives. We also show that human priors allow the backbone model to more effectively leverage longer context lengths and larger model sizes.
Authors: Toufique Ahmed, Jatin Ganhotra, Avraham Shinnar, Martin Hirzel
Abstract: Tests can be useful towards resolving issues on code repositories. However, relying too much on tests for issue resolution can lead to code that technically passes observed tests but actually misses important cases or even breaks functionality. This problem, called test overfitting, is exacerbated by the fact that issues usually lack readily executable tests. Instead, several issue resolution systems use tests auto-generated from issues, which may be imperfect. Some systems even iteratively refine code and tests jointly. This paper presents the first empirical study of test overfitting in this setting.
Authors: Franz Thaler, Martin Urschler, Mateusz Kozinski, Matthias AF Gsell, Gernot Plank, Darko Stern
Abstract: We tackle the challenging problem of single-source domain generalization (DG) for medical image segmentation, where we train a network on one domain (e.g., CT) and directly apply it to a different domain (e.g., MR) without adapting the model and without requiring images or annotations from the new domain during training. Our method diversifies the source domain through semantic-aware random convolution, where different regions of a source image are augmented differently at training-time, based on their annotation labels. At test-time, we complement the randomization of the training domain via mapping the intensity of target domain images, making them similar to source domain data. We perform a comprehensive evaluation on a variety of cross-modality and cross-center generalization settings for abdominal, whole-heart and prostate segmentation, where we outperform previous DG techniques in a vast majority of experiments. Additionally, we also investigate our method when training on whole-heart CT or MR data and testing on the diastolic and systolic phase of cine MR data captured with different scanner hardware. Overall, our evaluation shows that our method achieves new state-of-the-art performance in DG for medical image segmentation, even matching the performance of the in-domain baseline in several settings. We will release our source code upon acceptance of this manuscript.
Authors: Yixuan Zhu, Jiaqi Feng, Wenzhao Zheng, Yuan Gao, Xin Tao, Pengfei Wan, Jie Zhou, Jiwen Lu
Abstract: Recent advances in diffusion transformers have empowered video generation models to generate high-quality video clips from texts or images. However, world models with the ability to predict long-horizon futures from past observations and actions remain underexplored, especially for general-purpose scenarios and various forms of actions. To bridge this gap, we introduce Astra, an interactive general world model that generates real-world futures for diverse scenarios (e.g., autonomous driving, robot grasping) with precise action interactions (e.g., camera motion, robot action). We propose an autoregressive denoising architecture and use temporal causal attention to aggregate past observations and support streaming outputs. We use a noise-augmented history memory to avoid over-reliance on past frames to balance responsiveness with temporal coherence. For precise action control, we introduce an action-aware adapter that directly injects action signals into the denoising process. We further develop a mixture of action experts that dynamically route heterogeneous action modalities, enhancing versatility across diverse real-world tasks such as exploration, manipulation, and camera control. Astra achieves interactive, consistent, and general long-term video prediction and supports various forms of interactions. Experiments across multiple datasets demonstrate the improvements of Astra in fidelity, long-range prediction, and action alignment over existing state-of-the-art world models.
Authors: Mehil B Shah, Mohammad Masudur Rahman, Foutse Khomh
Abstract: Despite their wide adoption in various domains (e.g., healthcare, finance, software engineering), Deep Learning (DL)-based applications suffer from many bugs, failures, and vulnerabilities. Reproducing these bugs is essential for their resolution, but it is extremely challenging due to the inherent nondeterminism of DL models and their tight coupling with hardware and software environments. According to recent studies, only about 3% of DL bugs can be reliably reproduced using manual approaches. To address these challenges, we present RepGen, a novel, automated, and intelligent approach for reproducing deep learning bugs. RepGen constructs a learning-enhanced context from a project, develops a comprehensive plan for bug reproduction, employs an iterative generate-validate-refine mechanism, and thus generates such code using an LLM that reproduces the bug at hand. We evaluate RepGen on 106 real-world deep learning bugs and achieve a reproduction rate of 80.19%, a 19.81% improvement over the state-of-the-art measure. A developer study involving 27 participants shows that RepGen improves the success rate of DL bug reproduction by 23.35%, reduces the time to reproduce by 56.8%, and lowers participants' cognitive load.
Authors: Omer Gazit, Yael Itzhakev, Yuval Elovici, Asaf Shabtai
Abstract: Radio frequency (RF) based systems are increasingly used to detect drones by analyzing their RF signal patterns, converting them into spectrogram images which are processed by object detection models. Existing RF attacks against image based models alter digital features, making over-the-air (OTA) implementation difficult due to the challenge of converting digital perturbations to transmittable waveforms that may introduce synchronization errors and interference, and encounter hardware limitations. We present the first physical attack on RF image based drone detectors, optimizing class-specific universal complex baseband (I/Q) perturbation waveforms that are transmitted alongside legitimate communications. We evaluated the attack using RF recordings and OTA experiments with four types of drones. Our results show that modest, structured I/Q perturbations are compatible with standard RF chains and reliably reduce target drone detection while preserving detection of legitimate drones.
Authors: Matthieu Meunier, Huy\^en Pham, Christoph Reisinger
Abstract: We study model-free policy learning for discrete-time mean-field control (MFC) problems with finite state space and compact action space. In contrast to the extensive literature on value-based methods for MFC, policy-based approaches remain largely unexplored due to the intrinsic dependence of transition kernels and rewards on the evolving population state distribution, which prevents the direct use of likelihood-ratio estimators of policy gradients from classical single-agent reinforcement learning. We introduce a novel perturbation scheme on the state-distribution flow and prove that the gradient of the resulting perturbed value function converges to the true policy gradient as the perturbation magnitude vanishes. This construction yields a fully model-free estimator based solely on simulated trajectories and an auxiliary estimate of the sensitivity of the state distribution. Building on this framework, we develop MF-REINFORCE, a model-free policy gradient algorithm for MFC, and establish explicit quantitative bounds on its bias and mean-squared error. Numerical experiments on representative mean-field control tasks demonstrate the effectiveness of the proposed approach.
Authors: Haoran Xu, Jiaze Li, Jianzhong Ju, Zhenbo Luo
Abstract: Efficient fine-tuning of visual-language models like CLIP has become crucial due to their large-scale parameter size and extensive pretraining requirements. Existing methods typically address either the issue of unseen classes or unseen domains in isolation, without considering a joint framework for both. In this paper, we propose \textbf{Fed}erated Joint Learning for \textbf{D}omain and \textbf{C}lass \textbf{G}eneralization, termed \textbf{FedDCG}, a novel approach that addresses both class and domain generalization in federated learning settings. Our method introduces a domain grouping strategy where class-generalized networks are trained within each group to prevent decision boundary confusion. During inference, we aggregate class-generalized results based on domain similarity, effectively integrating knowledge from both class and domain generalization. Specifically, a learnable network is employed to enhance class generalization capabilities, and a decoupling mechanism separates general and domain-specific knowledge, improving generalization to unseen domains. Extensive experiments across various datasets show that \textbf{FedDCG} outperforms state-of-the-art baselines in terms of accuracy and robustness.
Authors: Hongyu He, Shaowen Xiang, Ye Zhang, Yingtao Zhu, Jin Zhang, Hao Deng, Emily Alsentzer, Qingyu Chen, Kun-Hsing Yu, Andrew Marshall, Tingting Chen, Srinivas Anumasa, Daniel Ebner, Dean Ho, Kee Yuan Ngiam, Ching-Yu Cheng, Dianbo Liu
Abstract: Generative artificial intelligence (AI) is rapidly populating medical records with synthetic content, creating a feedback loop where future models are increasingly at risk of training on uncurated AI-generated data. However, the clinical consequences of this AI-generated data contamination remain unexplored. Here, we show that in the absence of mandatory human verification, this self-referential cycle drives a rapid erosion of pathological variability and diagnostic reliability. By analysing more than 800,000 synthetic data points across clinical text generation, vision-language reporting, and medical image synthesis, we find that models progressively converge toward generic phenotypes regardless of the model architecture. Specifically, rare but critical findings, including pneumothorax and effusions, vanish from the synthetic content generated by AI models, while demographic representations skew heavily toward middle-aged male phenotypes. Crucially, this degradation is masked by false diagnostic confidence; models continue to issue reassuring reports while failing to detect life-threatening pathology, with false reassurance rates tripling to 40%. Blinded physician evaluation confirms that this decoupling of confidence and accuracy renders AI-generated documentation clinically useless after just two generations. We systematically evaluate three mitigation strategies, finding that while synthetic volume scaling fails to prevent collapse, mixing real data with quality-aware filtering effectively preserves diversity. Ultimately, our results suggest that without policy-mandated human oversight, the deployment of generative AI threatens to degrade the very healthcare data ecosystems it relies upon.
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, 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: Matan Leibovich, Mai Tan, Ramon Manzorro-Ureba, Adria Marcos-Morales, Sreyas Mohan, Peter A. Crozier, Carlos Fernandez-Granda
Abstract: We present a novel approach for extracting 3D atomic-level information from transmission electron microscopy (TEM) images affected by significant noise. The approach is based on formulating depth estimation as a semantic segmentation problem. We address the resulting segmentation problem by training a deep convolutional neural network to generate pixel-wise depth segmentation maps using simulated data corrupted by synthetic noise. The proposed method was applied to estimate the depth of atomic columns in CeO2 nanoparticles from simulated images and real-world TEM data. Our experiments show that the resulting depth estimates are accurate, calibrated and robust to noise.
Authors: Kaituo Zhang, Mingzhi Hu, Hoang Anh Duy Le, Fariha Kabir Torsha, Zhimeng Jiang, Minh Khai Bui, Chia-Yuan Chang, Yu-Neng Chuang, Zhen Xiong, Ying Lin, Guanchu Wang, Na Zou
Abstract: Large Language Models (LLMs) have emerged as powerful tools for generating data across various modalities. By transforming data from a scarce resource into a controllable asset, LLMs mitigate the bottlenecks imposed by the acquisition costs of real-world data for model training, evaluation, and system iteration. However, ensuring the high quality of LLM-generated synthetic data remains a critical challenge. Existing research primarily focuses on generation methodologies, with limited direct attention to the quality of the resulting data. Furthermore, most studies are restricted to single modalities, lacking a unified perspective across different data types. To bridge this gap, we propose the \textbf{LLM Data Auditor framework}. In this framework, we first describe how LLMs are utilized to generate data across six distinct modalities. More importantly, we systematically categorize intrinsic metrics for evaluating synthetic data from two dimensions: quality and trustworthiness. This approach shifts the focus from extrinsic evaluation, which relies on downstream task performance, to the inherent properties of the data itself. Using this evaluation system, we analyze the experimental evaluations of representative generation methods for each modality and identify substantial deficiencies in current evaluation practices. Based on these findings, we offer concrete recommendations for the community to improve the evaluation of data generation. Finally, the framework outlines methodologies for the practical application of synthetic data across different modalities.