Authors: Oskar Triebe, Fletcher Passow, Simon Wittner, Leonie Wagner, Julio Arend, Tao Sun, Chad Zanocco, Marek Miltner, Arezou Ghesmati, Chen-Hao Tsai, Christoph Bergmeir, Ram Rajagopal
Abstract: The reliability of local power grid infrastructure is challenged by sustainable energy developments increasing electric load uncertainty. Transmission System Operators (TSOs) need load forecasts of higher spatial resolution, extending current forecasting operations from zonal aggregates to individual nodes. However, nodal loads are less accurate to forecast and require a large number of individual forecasts, which are hard to manage for the human experts assessing risks in the control room's daily operations (operator). In collaboration with a TSO, we design a multi-level system that meets the needs of operators for hourly day-ahead load forecasting. Utilizing a uniquely extensive dataset of zonal and nodal net loads, we experimentally evaluate our system components. First, we develop an interpretable and scalable forecasting model that allows for TSOs to gradually extend zonal operations to include nodal forecasts. Second, we evaluate solutions to address the heterogeneity and volatility of nodal load, subject to a trade-off. Third, our system is manageable with a fully parallelized single-model forecasting workflow. Our results show accuracy and interpretability improvements for zonal forecasts, and substantial improvements for nodal forecasts. In practice, our multi-level forecasting system allows operators to adjust forecasts with unprecedented confidence and accuracy, and to diagnose otherwise opaque errors precisely.
Authors: Allen Daniel Sunny
Abstract: Feature selection is a fundamental step in model development, shaping both predictive performance and interpretability. Yet, most widely used methods focus on predictive accuracy, and their performance degrades in the presence of correlated predictors. To address this gap, we introduce TangledFeatures, a framework for feature selection in correlated feature spaces. It identifies representative features from groups of entangled predictors, reducing redundancy while retaining explanatory power. The resulting feature subset can be directly applied in downstream models, offering a more interpretable and stable basis for analysis compared to traditional selection techniques. We demonstrate the effectiveness of TangledFeatures on Alanine Dipeptide, applying it to the prediction of backbone torsional angles and show that the selected features correspond to structurally meaningful intra-atomic distances that explain variation in these angles.
Authors: Rijul Tandon, Peter Vamplew, Cameron Foale
Abstract: In most value-based reinforcement learning (RL) algorithms, the agent estimates only the expected reward for each action and selects the action with the highest reward. In contrast, Distributional Reinforcement Learning (DRL) estimates the entire probability distribution of possible rewards, providing richer information about uncertainty and variability. C51 is a popular DRL algorithm for discrete action spaces. It uses a Q-learning approach, where the distribution is learned using a greedy Bellman update. However, this can cause problems if multiple actions at a state have similar expected reward but with different distributions, as the algorithm may not learn a stable distribution. This study presents a modified version of C51 (ES-C51) that replaces the greedy Q-learning update with an Expected Sarsa update, which uses a softmax calculation to combine information from all possible actions at a state rather than relying on a single best action. This reduces instability when actions have similar expected rewards and allows the agent to learn higher-performing policies. This approach is evaluated on classic control environments from Gym, and Atari-10 games. For a fair comparison, we modify the standard C51's exploration strategy from e-greedy to softmax, which we refer to as QL-C51 (Q- Learning based C51). The results demonstrate that ES-C51 outperforms QL-C51 across many environments.
Authors: Rekha R Nair, Tina Babu, Alavikunhu Panthakkan, Balamurugan Balusamy, Wathiq Mansoor
Abstract: Wind turbine reliability is critical to the growing renewable energy sector, where early fault detection significantly reduces downtime and maintenance costs. This paper introduces a novel ensemble-based deep learning framework for unsupervised anomaly detection in wind turbines. The method integrates Variational Autoencoders (VAE), LSTM Autoencoders, and Transformer architectures, each capturing different temporal and contextual patterns from high-dimensional SCADA data. A unique feature engineering pipeline extracts temporal, statistical, and frequency-domain indicators, which are then processed by the deep models. Ensemble scoring combines model predictions, followed by adaptive thresholding to detect operational anomalies without requiring labeled fault data. Evaluated on the CARE dataset containing 89 years of real-world turbine data across three wind farms, the proposed method achieves an AUC-ROC of 0.947 and early fault detection up to 48 hours prior to failure. This approach offers significant societal value by enabling predictive maintenance, reducing turbine failures, and enhancing operational efficiency in large-scale wind energy deployments.
Authors: Lingkai Kong, Molei Tao, Yang Liu, Bryan Wang, Jinmiao Fu, Chien-Chih Wang, Huidong Liu
Abstract: Flow-based Generative Models (FGMs) effectively transform noise into complex data distributions. Incorporating Optimal Transport (OT) to couple noise and data during FGM training has been shown to improve the straightness of flow trajectories, enabling more effective inference. However, existing OT-based methods estimate the OT plan using (mini-)batches of sampled noise and data points, which limits their scalability to large and high-dimensional datasets in FGMs. This paper introduces AlignFlow, a novel approach that leverages Semi-Discrete Optimal Transport (SDOT) to enhance the training of FGMs by establishing an explicit, optimal alignment between noise distribution and data points with guaranteed convergence. SDOT computes a transport map by partitioning the noise space into Laguerre cells, each mapped to a corresponding data point. During FGM training, i.i.d. noise samples are paired with data points via the SDOT map. AlignFlow scales well to large datasets and model architectures with negligible computational overhead. Experimental results show that AlignFlow improves the performance of a wide range of state-of-the-art FGM algorithms and can be integrated as a plug-and-play component. Code is available at: https://github.com/konglk1203/AlignFlow.
Authors: Abdul Samad Khan, Nouhaila Innan, Aeysha Khalique, Muhammad Shafique
Abstract: Credit scoring is a high-stakes task in financial services, where model decisions directly impact individuals' access to credit and are subject to strict regulatory scrutiny. While Quantum Machine Learning (QML) offers new computational capabilities, its black-box nature poses challenges for adoption in domains that demand transparency and trust. In this work, we present IQNN-CS, an interpretable quantum neural network framework designed for multiclass credit risk classification. The architecture combines a variational QNN with a suite of post-hoc explanation techniques tailored for structured data. To address the lack of structured interpretability in QML, we introduce Inter-Class Attribution Alignment (ICAA), a novel metric that quantifies attribution divergence across predicted classes, revealing how the model distinguishes between credit risk categories. Evaluated on two real-world credit datasets, IQNN-CS demonstrates stable training dynamics, competitive predictive performance, and enhanced interpretability. Our results highlight a practical path toward transparent and accountable QML models for financial decision-making.
Authors: Shiqi Chen, Tongyao Zhu, Zian Wang, Jinghan Zhang, Kangrui Wang, Siyang Gao, Teng Xiao, Yee Whye Teh, Junxian He, Manling Li
Abstract: Large Language Models (LLMs) as agents often struggle in out-of-distribution (OOD) scenarios. Real-world environments are complex and dynamic, governed by task-specific rules and stochasticity, which makes it difficult for LLMs to ground their internal knowledge in those dynamics. Under such OOD conditions, vanilla RL training often fails to scale; we observe Pass@k--the probability that at least one of (k) sampled trajectories succeeds--drops markedly across training steps, indicating brittle exploration and limited generalization. Inspired by model-based reinforcement learning, we hypothesize that equipping LLM agents with an internal world model can better align reasoning with environmental dynamics and improve decision-making. We show how to encode this world model by decomposing it into two components: state representation and transition modeling. Building on this, we introduce SPA, a simple reinforcement learning framework that cold-starts the policy via a Self-Play supervised finetuning (SFT) stage to learn the world model by interacting with the environment, then uses it to simulate future states prior to policy optimization. This simple initialization outperforms the online world-modeling baseline and greatly boosts the RL-based agent training performance. Experiments across diverse environments like Sokoban, FrozenLake, and Sudoku show that our approach significantly improves performance. For example, SPA boosts the Sokoban success rate from 25.6% to 59.8% and raises the FrozenLake score from 22.1% to 70.9% for the Qwen2.5-1.5B-Instruct model.
Authors: Ziqing Lu, Babak Hassibi, Lifeng Lai, Weiyu Xu
Abstract: Reinforcement learning usually assumes a given or sometimes even fixed environment in which an agent seeks an optimal policy to maximize its long-term discounted reward. In contrast, we consider agents that are not limited to passive adaptations: they instead have model-changing actions that actively modify the RL model of world dynamics itself. Reconfiguring the underlying transition processes can potentially increase the agents' rewards. Motivated by this setting, we introduce the multi-layer configurable time-varying Markov decision process (MCTVMDP). In an MCTVMDP, the lower-level MDP has a non-stationary transition function that is configurable through upper-level model-changing actions. The agent's objective consists of two parts: Optimize the configuration policies in the upper-level MDP and optimize the primitive action policies in the lower-level MDP to jointly improve its expected long-term reward.
Authors: Samuel Paech, Allen Roush, Judah Goldfeder, Ravid Shwartz-Ziv
Abstract: Widespread LLM adoption has introduced characteristic repetitive phraseology, termed ``slop,'' which degrades output quality and makes AI-generated text immediately recognizable. We present Antislop, a comprehensive framework providing tools to both detect and eliminate these overused patterns. Our approach combines three innovations: (1) The Antislop Sampler, which uses backtracking to suppress unwanted strings at inference time without destroying vocabulary; (2) An automated pipeline that profiles model-specific slop against human baselines and generates training data; (3) Final Token Preference Optimization (FTPO), a novel fine-tuning method that operates on individual tokens, surgically adjusting logits wherever a banned pattern has appeared in an inference trace. We demonstrate that some slop patterns appear over 1,000$\times$ more frequently in LLM output than human text. The Antislop Sampler successfully suppresses 8,000+ patterns while maintaining quality, whereas token banning becomes unusable at just 2,000. Most importantly, FTPO achieves 90\% slop reduction while maintaining or improving performance in cross-domain evals including GSM8K, MMLU, and creative writing tasks. In contrast, DPO suffers significant degradation in writing quality and lexical diversity despite achieving weaker suppression. We release all code and results under MIT license: https://github.com/sam-paech/auto-antislop.
Authors: Sixian Jia, Zhiqiao Dong, Chenhui Shao
Abstract: Two-photon lithography (TPL) is a sophisticated additive manufacturing technology for creating three-dimensional (3D) micro- and nano-structures. Maintaining the health of TPL systems is critical for ensuring consistent fabrication quality. Current maintenance practices often rely on experience rather than informed monitoring of machine health, resulting in either untimely maintenance that causes machine downtime and poor-quality fabrication, or unnecessary maintenance that leads to inefficiencies and avoidable downtime. To address this gap, this paper presents three methods for accurate and timely monitoring of TPL machine health. Through integrating physics-informed data-driven predictive models for structure dimensions with statistical approaches, the proposed methods are able to handle increasingly complex scenarios featuring different levels of generalizability. A comprehensive experimental dataset that encompasses six process parameter combinations and six structure dimensions under two machine health conditions was collected to evaluate the effectiveness of the proposed approaches. Across all test scenarios, the approaches are shown to achieve high accuracies, demonstrating excellent effectiveness, robustness, and generalizability. These results represent a significant step toward condition-based maintenance for TPL systems.
Authors: Sami Davies, Benjamin Moseley, Heather Newman
Abstract: The $\ell_p$-norm objectives for correlation clustering present a fundamental trade-off between minimizing total disagreements (the $\ell_1$-norm) and ensuring fairness to individual nodes (the $\ell_\infty$-norm). Surprisingly, in the offline setting it is possible to simultaneously approximate all $\ell_p$-norms with a single clustering. Can this powerful guarantee be achieved in an online setting? This paper provides the first affirmative answer. We present a single algorithm for the online-with-a-sample (AOS) model that, given a small constant fraction of the input as a sample, produces one clustering that is simultaneously $O(\log^4 n)$-competitive for all $\ell_p$-norms with high probability, $O(\log n)$-competitive for the $\ell_\infty$-norm with high probability, and $O(1)$-competitive for the $\ell_1$-norm in expectation. This work successfully translates the offline "all-norms" guarantee to the online world. Our setting is motivated by a new hardness result that demonstrates a fundamental separation between these objectives in the standard random-order (RO) online model. Namely, while the $\ell_1$-norm is trivially $O(1)$-approximable in the RO model, we prove that any algorithm in the RO model for the fairness-promoting $\ell_\infty$-norm must have a competitive ratio of at least $\Omega(n^{1/3})$. This highlights the necessity of a different beyond-worst-case model. We complement our algorithm with lower bounds, showing our competitive ratios for the $\ell_1$- and $\ell_\infty$- norms are nearly tight in the AOS model.
Authors: Yolanne Yi Ran Lee, Kyriakos Flouris
Abstract: Forecasting high-dimensional, PDE-governed dynamics remains a core challenge for generative modeling. Existing autoregressive and diffusion-based approaches often suffer cumulative errors and discretisation artifacts that limit long, physically consistent forecasts. Flow matching offers a natural alternative, enabling efficient, deterministic sampling. We prove an upper bound on FNO approximation error and propose TempO, a latent flow matching model leveraging sparse conditioning with channel folding to efficiently process 3D spatiotemporal fields using time-conditioned Fourier layers to capture multi-scale modes with high fidelity. TempO outperforms state-of-the-art baselines across three benchmark PDE datasets, and spectral analysis further demonstrates superior recovery of multi-scale dynamics, while efficiency studies highlight its parameter- and memory-light design compared to attention-based or convolutional regressors.
Authors: Shih-Yang Liu, Xin Dong, Ximing Lu, Shizhe Diao, Mingjie Liu, Min-Hung Chen, Hongxu Yin, Yu-Chiang Frank Wang, Kwang-Ting Cheng, Yejin Choi, Jan Kautz, Pavlo Molchanov
Abstract: Reasoning language models such as OpenAI-o1, DeepSeek-R1, and Qwen achieve strong performance via extended chains of thought but often generate unnecessarily long outputs. Maximizing intelligence per token--accuracy relative to response length--remains an open problem. We revisit reinforcement learning (RL) with the simplest length penalty--truncation--and show that accuracy degradation arises not from the lack of sophisticated penalties but from inadequate RL optimization. We identify three key challenges: (i) large bias in advantage estimation, (ii) entropy collapse, and (iii) sparse reward signal. We address them with Doing Length pEnalty Right (DLER), a training recipe combining batch-wise reward normalization, higher clipping, dynamic sampling, and a simple truncation length penalty. DLER achieves state-of-the-art accuracy--efficiency trade-offs, cutting output length by over 70 percent while surpassing all previous baseline accuracy. It also improves test-time scaling: compared to DeepSeek-R1-7B, DLER-7B generates multiple concise responses in parallel with 28 percent higher accuracy and lower latency. We further introduce Difficulty-Aware DLER, which adaptively tightens truncation on easier questions for additional efficiency gains. We also propose an update-selective merging method that preserves baseline accuracy while retaining the concise reasoning ability of the DLER model, which is useful for scenarios where RL training data is scarce.
Authors: David J. Albers, Tell D. Bennett, Jana de Wiljes, Bradford J. Smith, Peter D. Sottile, J. N. Stroh
Abstract: Identifying the effects of mechanical ventilation strategies and protocols in critical care requires analyzing data from heterogeneous patient-ventilator systems within the context of the clinical decision-making environment. This research develops a framework to help understand the consequences of mechanical ventilation (MV) and adjunct care decisions on patient outcome from observations of critical care patients receiving MV. Developing an understanding of and improving critical care respiratory management requires the analysis of existing secondary-use clinical data to generate hypotheses about advantageous variations and adaptations of current care. This work introduces a perspective of the joint patient-ventilator-care systems (so-called J6) to develop a scalable method for analyzing data and trajectories of these complex systems. To that end, breath behaviors are analyzed using evolutionary game theory (EGT), which generates the necessary quantitative precursors for deeper analysis through probabilistic and stochastic machinery such as reinforcement learning. This result is one step along the pathway toward MV optimization and personalization. The EGT-based process is analytically validated on synthetic data to reveal potential caveats before proceeding to real-world ICU data applications that expose complexities of the data-generating process J6. The discussion includes potential developments toward a state transition model for the simulating effects of MV decision using empirical and game-theoretic elements.
Authors: Alex Shtoff
Abstract: We study nonparametric estimation of a probability mass function (PMF) on a large discrete support, where the PMF is multi-modal and heavy-tailed. The core idea is to treat the empirical PMF as a signal on a line graph and apply a data-dependent low-pass filter. Concretely, we form a symmetric tri-diagonal operator, the path graph Laplacian perturbed with a diagonal matrix built from the empirical PMF, then compute the eigenvectors, corresponding to the smallest feq eigenvalues. Projecting the empirical PMF onto this low dimensional subspace produces a smooth, multi-modal estimate that preserves coarse structure while suppressing noise. A light post-processing step of clipping and re-normalizing yields a valid PMF. Because we compute the eigenpairs of a symmetric tridiagonal matrix, the computation is reliable and runs time and memory proportional to the support times the dimension of the desired low-dimensional supspace. We also provide a practical, data-driven rule for selecting the dimension based on an orthogonal-series risk estimate, so the method "just works" with minimal tuning. On synthetic and real heavy-tailed examples, the approach preserves coarse structure while suppressing sampling noise, compares favorably to logspline and Gaussian-KDE baselines in the intended regimes. However, it has known failure modes (e.g., abrupt discontinuities). The method is short to implement, robust across sample sizes, and suitable for automated pipelines and exploratory analysis at scale because of its reliability and speed.
Authors: Oluwasegun Adegoke
Abstract: We study short-horizon forecasting of weekly terrorism incident counts using the Global Terrorism Database (GTD, 1970--2016). We build a reproducible pipeline with fixed time-based splits and evaluate a Bidirectional LSTM (BiLSTM) against strong classical anchors (seasonal-naive, linear/ARIMA) and a deep LSTM-Attention baseline. On the held-out test set, the BiLSTM attains RMSE 6.38, outperforming LSTM-Attention (9.19; +30.6\%) and a linear lag-regression baseline (+35.4\% RMSE gain), with parallel improvements in MAE and MAPE. Ablations varying temporal memory, training-history length, spatial grain, lookback size, and feature groups show that models trained on long historical data generalize best; a moderate lookback (20--30 weeks) provides strong context; and bidirectional encoding is critical for capturing both build-up and aftermath patterns within the window. Feature-group analysis indicates that short-horizon structure (lagged counts and rolling statistics) contributes most, with geographic and casualty features adding incremental lift. We release code, configs, and compact result tables, and provide a data/ethics statement documenting GTD licensing and research-only use. Overall, the study offers a transparent, baseline-beating reference for GTD incident forecasting.
Authors: Xin Guo, Zijiu Lyu
Abstract: Reinforcement Learning (RL) enables agents to learn optimal decision-making strategies through interaction with an environment, yet training from scratch on complex tasks can be highly inefficient. Transfer learning (TL), widely successful in large language models (LLMs), offers a promising direction for enhancing RL efficiency by leveraging pre-trained models. This paper investigates policy transfer, a TL approach that initializes learning in a target RL task using a policy from a related source task, in the context of continuous-time linear quadratic regulators (LQRs) with entropy regularization. We provide the first theoretical proof of policy transfer for continuous-time RL, proving that a policy optimal for one LQR serves as a near-optimal initialization for closely related LQRs, while preserving the original algorithm's convergence rate. Furthermore, we introduce a novel policy learning algorithm for continuous-time LQRs that achieves global linear and local super-linear convergence. Our results demonstrate both theoretical guarantees and algorithmic benefits of transfer learning in continuous-time RL, addressing a gap in existing literature and extending prior work from discrete to continuous time settings. As a byproduct of our analysis, we derive the stability of a class of continuous-time score-based diffusion models via their connection with LQRs.
Authors: Niclas G\"oring, Chris Mingard, Yoonsoo Nam, Ard Louis
Abstract: Feature learning (FL), where neural networks adapt their internal representations during training, remains poorly understood. Using methods from statistical physics, we derive a tractable, self-consistent mean-field (MF) theory for the Bayesian posterior of two-layer non-linear networks trained with stochastic gradient Langevin dynamics (SGLD). At infinite width, this theory reduces to kernel ridge regression, but at finite width it predicts a symmetry breaking phase transition where networks abruptly align with target functions. While the basic MF theory provides theoretical insight into the emergence of FL in the finite-width regime, semi-quantitatively predicting the onset of FL with noise or sample size, it substantially underestimates the improvements in generalisation after the transition. We trace this discrepancy to a key mechanism absent from the plain MF description: \textit{self-reinforcing input feature selection}. Incorporating this mechanism into the MF theory allows us to quantitatively match the learning curves of SGLD-trained networks and provides mechanistic insight into FL.
Authors: Conor Rowan
Abstract: Geodesic problems involve computing trajectories between prescribed initial and final states to minimize a user-defined measure of distance, cost, or energy. They arise throughout physics and engineering -- for instance, in determining optimal paths through complex environments, modeling light propagation in refractive media, and the study of spacetime trajectories in control theory and general relativity. Despite their ubiquity, the scientific machine learning (SciML) community has given relatively little attention to investigating its methods in the context of these problems. In this work, we argue that given their simple geometry, variational structure, and natural nonlinearity, geodesic problems are particularly well-suited for the Deep Ritz method. We substantiate this claim with three numerical examples drawn from path planning, optics, and solid mechanics. Our goal is not to provide an exhaustive study of geodesic problems, but rather to identify a promising application of the Deep Ritz method and a fruitful direction for future SciML research.
Authors: Shuo Sun, Meiling Zhou, Chen Zhao, Joyce H. Keyak, Nancy E. Lane, Jeffrey D. Deng, Kuan-Jui Su, Hui Shen, Hong-Wen Deng, Kui Zhang, Weihua Zhou
Abstract: Hip fractures are a major cause of disability, mortality, and healthcare burden in older adults, underscoring the need for early risk assessment. However, commonly used tools such as the DXA T-score and FRAX often lack sensitivity and miss individuals at high risk, particularly those without prior fractures or with osteopenia. To address this limitation, we propose a sequential two-stage model that integrates clinical and imaging information to improve prediction accuracy. Using data from the Osteoporotic Fractures in Men Study (MrOS), the Study of Osteoporotic Fractures (SOF), and the UK Biobank, Stage 1 (Screening) employs clinical, demographic, and functional variables to estimate baseline risk, while Stage 2 (Imaging) incorporates DXA-derived features for refinement. The model was rigorously validated through internal and external testing, showing consistent performance and adaptability across cohorts. Compared to T-score and FRAX, the two-stage framework achieved higher sensitivity and reduced missed cases, offering a cost-effective and personalized approach for early hip fracture risk assessment. Keywords: Hip Fracture, Two-Stage Model, Risk Prediction, Sensitivity, DXA, FRAX
Authors: Mohammad Amin Nabian, Sudeep Chavare, Deepak Akhare, Rishikesh Ranade, Ram Cherukuri, Srinivas Tadepalli
Abstract: Crashworthiness assessment is a critical aspect of automotive design, traditionally relying on high-fidelity finite element (FE) simulations that are computationally expensive and time-consuming. This work presents an exploratory comparative study on developing machine learning-based surrogate models for efficient prediction of structural deformation in crash scenarios using the NVIDIA PhysicsNeMo framework. Given the limited prior work applying machine learning to structural crash dynamics, the primary contribution lies in demonstrating the feasibility and engineering utility of the various modeling approaches explored in this work. We investigate two state-of-the-art neural network architectures for modeling crash dynamics: MeshGraphNet, and Transolver. Additionally, we examine three strategies for modeling transient dynamics: time-conditional, the standard Autoregressive approach, and a stability-enhanced Autoregressive scheme incorporating rollout-based training. The models are evaluated on a comprehensive Body-in-White (BIW) crash dataset comprising 150 detailed FE simulations using LS-DYNA. The dataset represents a structurally rich vehicle assembly with over 200 components, including 38 key components featuring variable thickness distributions to capture realistic manufacturing variability. Each model utilizes the undeformed mesh geometry and component characteristics as inputs to predict the spatiotemporal evolution of the deformed mesh during the crash sequence. Evaluation results show that the models capture the overall deformation trends with reasonable fidelity, demonstrating the feasibility of applying machine learning to structural crash dynamics. Although not yet matching full FE accuracy, the models achieve orders-of-magnitude reductions in computational cost, enabling rapid design exploration and early-stage optimization in crashworthiness evaluation.
Authors: Denis Janiak, Jakub Binkowski, Tomasz Kajdanowicz
Abstract: Out-of-distribution (OOD) detection is critical for the reliable deployment of deep learning models. hile Mahalanobis distance methods are widely used, the impact of representation geometry and normalization on their performance is not fully understood, which may limit their downstream application. To address this gap, we conducted a comprehensive empirical study across diverse image foundation models, datasets, and distance normalization schemes. First, our analysis shows that Mahalanobis-based methods aren't universally reliable. Second, we define the ideal geometry for data representations and demonstrate that spectral and intrinsic-dimensionality metrics can accurately predict a model's OOD performance. Finally, we analyze how normalization impacts OOD performance. Building upon these studies, we propose radially scaled $\ell_2$ normalization, a method that generalizes the standard $\ell_2$ normalization recently applied to Mahalanobis-based OOD detection. Our approach introduces a tunable parameter to directly control the radial geometry of the feature space, systematically contracting or expanding representations to significantly improve OOD detection performance. By bridging the gap between representation geometry, normalization, and OOD performance, our findings offer new insights into the design of more effective and reliable deep learning models.
Authors: Yongchan Kwon, Shang Zhu, Federico Bianchi, Kaitlyn Zhou, James Zou
Abstract: The ability of large language models (LLMs) to follow user instructions is central to their reliability, safety, and usefulness. While prior studies assess instruction adherence in the model's main responses, we argue that it is also critical for large reasoning models (LRMs) to follow user instructions throughout their reasoning process. Reasoning instruction following makes LRMs more controllable and transparent, while reducing risks of undesirable shortcuts, hallucinations, or reward hacking within reasoning traces. To evaluate this dimension, we introduce ReasonIF, a systematic benchmark for assessing reasoning instruction following. ReasonIF includes six categories of instruction prompts, spanning multilingual reasoning, formatting and length control. Across many open-source LRMs including GPT-OSS, Qwen3, and DeepSeek-R1, we find substantial failures in reasoning instruction adherence: the highest instruction following score (IFS) remains below 0.25, meaning that fewer than $25\%$ of reasoning traces comply with the given instructions. Notably, as task difficulty increases, reasoning instruction following degrades further. We also explore two strategies to enhance reasoning instruction fidelity. (1) multi-turn reasoning and (2) Reasoning Instruction Finetuning (RIF) using synthetic data. RIF improves the IFS of $GPT-OSS-20B$ from 0.11 to 0.27, indicating measurable progress but leaving ample room for improvement.
Authors: Xuansheng Wu, Xiaoman Pan, Wenlin Yao, Jianshu Chen
Abstract: Reinforcement learning with verifiable rewards (RLVR) can elicit strong reasoning in large language models (LLMs), while their performance after RLVR varies dramatically across different base models. This raises a fundamental question: what microscopic property of pre-trained models leads to this variation? To investigate, we formalize reasoning as chains of Horn clauses ("if-then" rules) built from features extracted from the LLM's latent space via cross-layer sparse autoencoders (SAEs). We estimate the transition probabilities between its features, and further categorize each rule by its semantic soundness level (e.g., strict, plausible, noisy) with an LLM. Our key discovery is that high-potential models are inherently soundness-aware: their internal probability distributions systematically shift across rules' soundness levels, becoming highly distinct for "strict" versus "noisy" rules. In contrast, weaker models are soundness-agnostic, collapsing to one distribution regardless of soundness levels. To quantify this, we introduce the Soundness-Aware Level (SAL), a microscopic metric using the Jensen-Shannon Divergence to measure the separation between these distributions. We show that SAL's predictions of post-RLVR reasoning performance follow a precise empirical law (R^2=0.87) across diverse model families (Qwen, Mistral, Llama, DeepSeek) and scales (0.5B-14B). This reveals that a model's reasoning potential is tied to its intrinsic, pre-trained ability to distinguish sound knowledge from unsound ones. These findings underscore the critical role of model pre-training in shaping reasoning and offer a practical metric grounded in the model's internal mechanisms for selecting/designing stronger base models.
Authors: Emily Alsentzer (Alice), Marie-Laure Charpignon (Alice), Bill Chen (Alice), Niharika D'Souza (Alice), Jason Fries (Alice), Yixing Jiang (Alice), Aparajita Kashyap (Alice), Chanwoo Kim (Alice), Simon Lee (Alice), Aishwarya Mandyam (Alice), Ashery Christopher Mbilinyi (Alice), Nikita Mehandru (Alice), Nitish Nagesh (Alice), Brighton Nuwagira (Alice), Emma Pierson (Alice), Arvind Pillai (Alice), Akane Sano (Alice), Tanveer Syeda-Mahmood (Alice), Shashank Yadav (Alice), Elias Adhanom (Alice), Muhammad Umar Afza (Alice), Amelia Archer (Alice), Suhana Bedi (Alice), Vasiliki Bikia (Alice), Trenton Chang (Alice), George H. Chen (Alice), Winston Chen (Alice), Erica Chiang (Alice), Edward Choi (Alice), Octavia Ciora (Alice), Paz Dozie-Nnamah (Alice), Shaza Elsharief (Alice), Matthew Engelhard (Alice), Ali Eshragh (Alice), Jean Feng (Alice), Josh Fessel (Alice), Scott Fleming (Alice), Kei Sen Fong (Alice), Thomas Frost (Alice), Soham Gadgil (Alice), Judy Gichoya (Alice), Leeor Hershkovich (Alice), Sujeong Im (Alice), Bhavya Jain (Alice), Vincent Jeanselme (Alice), Furong Jia (Alice), Qixuan (Alice), Jin (Flora), Yuxuan Jin (Flora), Daniel Kapash (Flora), Geetika Kapoor (Flora), Behdokht Kiafar (Flora), Matthias Kleiner (Flora), Stefan Kraft (Flora), Annika Kumar (Flora), Daeun Kyung (Flora), Zhongyuan Liang (Flora), Joanna Lin (Flora), Qianchu (Flora), Liu, Chang Liu, Hongzhou Luan, Chris Lunt, Leopoldo Jul\'ian Lechuga L\'opez, Matthew B. A. McDermott, Shahriar Noroozizadeh, Connor O'Brien, YongKyung Oh, Mixail Ota, Stephen Pfohl, Meagan Pi, Tanmoy Sarkar Pias, Emma Rocheteau, Avishaan Sethi, Toru Shirakawa, Anita Silver, Neha Simha, Kamile Stankeviciute, Max Sunog, Peter Szolovits, Shengpu Tang, Jialu Tang, Aaron Tierney, John Valdovinos, Byron Wallace, Will Ke Wang, Peter Washington, Jeremy Weiss, Daniel Wolfe, Emily Wong, Hye Sun Yun, Xiaoman Zhang, Xiao Yu Cindy Zhang, Hayoung Jeong, Kaveri A. Thakoor
Abstract: The 6th Annual Conference on Health, Inference, and Learning (CHIL 2025), hosted by the Association for Health Learning and Inference (AHLI), was held in person on June 25-27, 2025, at the University of California, Berkeley, in Berkeley, California, USA. As part of this year's program, we hosted Research Roundtables to catalyze collaborative, small-group dialogue around critical, timely topics at the intersection of machine learning and healthcare. Each roundtable was moderated by a team of senior and junior chairs who fostered open exchange, intellectual curiosity, and inclusive engagement. The sessions emphasized rigorous discussion of key challenges, exploration of emerging opportunities, and collective ideation toward actionable directions in the field. In total, eight roundtables were held by 19 roundtable chairs on topics of "Explainability, Interpretability, and Transparency," "Uncertainty, Bias, and Fairness," "Causality," "Domain Adaptation," "Foundation Models," "Learning from Small Medical Data," "Multimodal Methods," and "Scalable, Translational Healthcare Solutions."
Authors: Han Ouyang, Jesse Hamilton, Saeed Amal
Abstract: We utilized a cohort of 214 meningitis patients and 46,303 non-meningitis patients from the MIMIC-III database. After extensive data preprocessing, which included ICD-based cohort selection, one-hot encoding of coding, and a two-stage feature selection process (for both the training set and the testing sets), clinically relevant features such as gender and high-risk ICD codes (including subarachnoid hemorrhage, secondary malignant neoplasm of the brain, and generalized epilepsy) are selected. Overall, these clinically reasonable and temporally adherent features provided excellent modeling performance. Three models (Random Forest, LightGBM, and Deep Neural Networks (DNN) are trained as base models for Ensemble Learning. Base model outputs are aggregated and stacked into a meta model (Logistic Regression) that uses the base model outputs as input values in training. Ultimately, soldier outputs (AUC of Testing Set 1: 0.9637, AUC of Testing Set 2: 0.9472) are obtained through ensemble learning. We created a challenging condition for diagnosing meningitis, simulating a real-world ER (Emergency Room) scenario to enhance clinical use in real-world applications. While directly deploying a diagnostic tool that clinicians can use is challenging, this paper paves the way for a potential future AI-driven diagnostic approach for meningitis using Ensemble Learning.
Authors: Patricia Medina, Rasika Karkare
Abstract: This work extends our previous study on enhancing 3D LiDAR point-cloud classification with product coefficients \cite{medina2025integratingproductcoefficientsimproved}, measure-theoretic descriptors that complement the original spatial Lidar features. Here, we show that combining product coefficients with an autoencoder representation and a KNN classifier delivers consistent performance gains over both PCA-based baselines and our earlier framework. We also investigate the effect of adding product coefficients level by level, revealing a clear trend: richer sets of coefficients systematically improve class separability and overall accuracy. The results highlight the value of combining hierarchical product-coefficient features with autoencoders to push LiDAR classification performance further.
Authors: Gabriel Nixon Raj
Abstract: We study sequential decision-making under distribution drift. We propose entropy-regularized trust-decay, which injects stress-aware exponential tilting into both belief updates and mirror-descent decisions. On the simplex, a Fenchel-dual equivalence shows that belief tilt and decision tilt coincide. We formalize robustness via fragility (worst-case excess risk in a KL ball), belief bandwidth (radius sustaining a target excess), and a decision-space Fragility Index (drift tolerated at $O(\sqrt{T})$ regret). We prove high-probability sensitivity bounds and establish dynamic-regret guarantees of $\tilde{O}(\sqrt{T})$ under KL-drift path length $S_T = \sum_{t\ge2}\sqrt{{\rm KL}(D_t|D_{t-1})/2}$. In particular, trust-decay achieves $O(1)$ per-switch regret, while stress-free updates incur $\Omega(1)$ tails. A parameter-free hedge adapts the tilt to unknown drift, whereas persistent over-tilting yields an $\Omega(\lambda^2 T)$ stationary penalty. We further obtain calibrated-stress bounds and extensions to second-order updates, bandit feedback, outliers, stress variation, distributed optimization, and plug-in KL-drift estimation. The framework unifies dynamic-regret analysis, distributionally robust objectives, and KL-regularized control within a single stress-adaptive update.
Authors: Tiansheng Hu, Tongyan Hu, Liuyang Bai, Yilun Zhao, Arman Cohan, Chen Zhao
Abstract: Recent LLMs have demonstrated promising ability in solving finance related problems. However, applying LLMs in real-world finance application remains challenging due to its high risk and high stakes property. This paper introduces FinTrust, a comprehensive benchmark specifically designed for evaluating the trustworthiness of LLMs in finance applications. Our benchmark focuses on a wide range of alignment issues based on practical context and features fine-grained tasks for each dimension of trustworthiness evaluation. We assess eleven LLMs on FinTrust and find that proprietary models like o4-mini outperforms in most tasks such as safety while open-source models like DeepSeek-V3 have advantage in specific areas like industry-level fairness. For challenging task like fiduciary alignment and disclosure, all LLMs fall short, showing a significant gap in legal awareness. We believe that FinTrust can be a valuable benchmark for LLMs' trustworthiness evaluation in finance domain.
Authors: Amitesh Badkul, Lei Xie
Abstract: Reliable, informative, and individual uncertainty quantification (UQ) remains missing in current ML community. This hinders the effective application of AI/ML to risk-sensitive domains. Most methods either fail to provide coverage on new data, inflate intervals so broadly that they are not actionable, or assign uncertainties that do not track actual error, especially under a distribution shift. In high-stakes drug discovery, protein-ligand affinity (PLI) prediction is especially challenging as assay noise is heterogeneous, chemical space is imbalanced and large, and practical evaluations routinely involve distribution shift. In this work, we introduce a novel uncertainty quantification method, Trustworthy Expert Split-conformal with Scaled Estimation for Efficient Reliable Adaptive intervals (TESSERA), that provides per-sample uncertainty with reliable coverage guarantee, informative and adaptive prediction interval widths that track the absolute error. We evaluate on protein-ligand binding affinity prediction under both independent and identically distributed (i.i.d.) and scaffold-based out-of-distribution (OOD) splits, comparing against strong UQ baselines. TESSERA attains near-nominal coverage and the best coverage-width trade-off as measured by the Coverage-Width Criterion (CWC), while maintaining competitive adaptivity (lowest Area Under the Sparsification Error (AUSE)). Size-Stratified Coverage (SSC) further confirms that intervals are right-sized, indicating width increases when data are scarce or noisy, and remain tight when predictions are reliable. By unifying Mixture of Expert (MoE) diversity with conformal calibration, TESSERA delivers trustworthy, tight, and adaptive uncertainties that are well-suited to selective prediction and downstream decision-making in the drug-discovery pipeline and other applications.
Authors: Shengyu Feng, Yun He, Shuang Ma, Beibin Li, Yuanhao Xiong, Vincent Li, Karishma Mandyam, Julian Katz-Samuels, Shengjie Bi, Licheng Yu, Hejia Zhang, Karthik Abinav Sankararaman, Han Fang, Riham Mansour, Yiming Yang, Manaal Faruqui
Abstract: Reinforcement learning (RL) has recently proven effective at scaling chain-of-thought (CoT) reasoning in large language models on tasks with verifiable answers. However, extending RL to more general non-verifiable tasks, typically in the format of human preference pairs, remains both challenging and underexplored. In this work, we propose Dual-Weighted Reinforcement Learning (DWRL), a new framework for preference modeling that integrates CoT reasoning with the Bradley-Terry (BT) model via a dual-weighted RL objective that preserves preference-modeling inductive bias. DWRL approximates the maximum-likelihood objective of the BT model with two complementary weights: an instance-wise misalignment weight, which emphasizes under-trained pairs misaligned with human preference, and a group-wise (self-normalized) conditional preference score, which promotes promising thoughts. In this paper, we apply DWRL to preference modeling by training generative preference models (GPMs) to first generate a thought and then predict the human preference score. Across multiple benchmarks and model scales (Llama3 and Qwen2.5), DWRL consistently outperforms both GPM baselines and scalar models, while producing coherent, interpretable thoughts. In summary, our results position DWRL as a general framework for reasoning-enhanced preference learning beyond verifiable tasks.
Authors: Dingya Feng, Dingyuan Xue
Abstract: Accurate forecasting of avian disease outbreaks is critical for wildlife conservation and public health. This study presents a Transformer-based framework for predicting the disease risk at the terminal locations of migratory bird trajectories. We integrate multi-source datasets, including GPS tracking data from Movebank, outbreak records from the World Organisation for Animal Health (WOAH), and geospatial context from GADM and Natural Earth. The raw coordinates are processed using H3 hierarchical geospatial encoding to capture spatial patterns. The model learns spatiotemporal dependencies from bird movement sequences to estimate endpoint disease risk. Evaluation on a held-out test set demonstrates strong predictive performance, achieving an accuracy of 0.9821, area under the ROC curve (AUC) of 0.9803, average precision (AP) of 0.9299, and an F1-score of 0.8836 at the optimal threshold. These results highlight the potential of Transformer architectures to support early-warning systems for avian disease surveillance, enabling timely intervention and prevention strategies.
Authors: Yangyang Li
Abstract: Large language models are highly sensitive to prompt wording. However, popular automatic prompt search methods, including InstructZero, often degrade under distribution shift and adversarial evaluation because they optimize expected performance under a single evaluation distribution. Consequently, prompts that work in one setting frequently fail to transfer. To address this, DRO-InstructZero formulates zero-shot prompt optimization as robust Bayesian optimization. Specifically, an f-divergence ball defines an ambiguity set around the evaluation distribution, and a robust acquisition rule maximizes worst-case expected utility while retaining the query efficiency of Bayesian search. Therefore, the search explicitly targets reliability under distribution shift rather than average behavior alone. Experiments follow the instruction-induction protocol with matched query budgets across formality rewriting, code debugging, and translation. For example, on BIG-Bench informative-to-formal rewriting, accuracy improves from 61.3 +/- 0.7% to approximately 85-90%, yielding an absolute gain of about 25-30 points. Moreover, auto-debugging shows about +25-point gains under domain shift. Meanwhile, stable tasks such as cause-and-effect remain above 96%, indicating no loss on in-distribution cases. Furthermore, improvements are consistent across divergence choices and decoding temperatures. Overall, DRO-InstructZero connects distributionally robust optimization with prompt learning, offering a plug-and-play and general approach for reliable, transferable prompt alignment under real-world uncertainty.
Authors: Zhiyuan Fan, Yifeng Liu, Qingyue Zhao, Angela Yuan, Quanquan Gu
Abstract: Empirical scaling laws prescribe how to allocate parameters, data, and compute, while maximal-update parameterization ($\mu$P) enables learning-rate transfer across widths by equalizing early-time update magnitudes. However, in modern scale-invariant architectures, training quickly enters an optimizer-governed steady state where normalization layers create backward scale sensitivity and the effective learning rate becomes width dependent, degrading $\mu$P transfer. We address this by introducing a weight-decay scaling rule for AdamW that preserves sublayer gain across widths. Empirically, the singular-value spectrum of each matrix parameter scales in norm as $\sqrt{\eta/\lambda}$ with an approximately invariant shape; under width scaling $d$, we observe that the top singular value scales approximately as $\sqrt{\eta/\lambda}\cdot d^{0.75}$. Combining this observation with the $\mu$P learning-rate rule $\eta_2\propto d^{-1}$ for matrix-like parameters implies an empirical weight-decay scaling rule $\lambda_2\propto \sqrt{d}$ that approximately keeps sublayer gains width invariant. Together with vector-like parameters trained at $\eta_1=\Theta_d(1)$ and $\lambda_1=0$, this yields \emph{zero-shot} transfer of both learning rate and weight decay from proxy to target widths, removing per-width sweeps. We validate the rule on LLaMA-style Transformers and in a minimal synthetic setting, and we provide a simple diagnostic, matching top singular values, to check sublayer-gain invariance. Our results extend $\mu$P beyond the near-init regime by explicitly controlling steady-state scales set by the optimizer, offering a practical recipe for width-robust hyperparameter transfer under AdamW.
Authors: Emam Hossain, Muhammad Hasan Ferdous, Devon Dunmire, Aneesh Subramanian, Md Osman Gani
Abstract: Causal modeling offers a principled foundation for uncovering stable, invariant relationships in time-series data, thereby improving robustness and generalization under distribution shifts. Yet its potential is underutilized in spatiotemporal Earth observation, where models often depend on purely correlational features that fail to transfer across heterogeneous domains. We propose RIC-TSC, a regionally-informed causal time-series classification framework that embeds lag-aware causal discovery directly into sequence modeling, enabling both predictive accuracy and scientific interpretability. Using multi-modal satellite and reanalysis data-including Sentinel-1 microwave backscatter, Sentinel-2 and Landsat-8 optical reflectance, and CARRA meteorological variables-we leverage Joint PCMCI+ (J-PCMCI+) to identify region-specific and invariant predictors of supraglacial lake evolution in Greenland. Causal graphs are estimated globally and per basin, with validated predictors and their time lags supplied to lightweight classifiers. On a balanced benchmark of 1000 manually labeled lakes from two contrasting melt seasons (2018-2019), causal models achieve up to 12.59% higher accuracy than correlation-based baselines under out-of-distribution evaluation. These results show that causal discovery is not only a means of feature selection but also a pathway to generalizable and mechanistically grounded models of dynamic Earth surface processes.
Authors: Xueqing Sun, Renzhen Wang, Quanziang Wang, Yichen Wu, Xixi Jia, Deyu Meng
Abstract: Pseudo-labeling is a commonly used paradigm in semi-supervised learning, yet its application to semi-supervised regression (SSR) remains relatively under-explored. Unlike classification, where pseudo-labels are discrete and confidence-based filtering is effective, SSR involves continuous outputs with heteroscedastic noise, making it challenging to assess pseudo-label reliability. As a result, naive pseudo-labeling can lead to error accumulation and overfitting to incorrect labels. To address this, we propose an uncertainty-aware pseudo-labeling framework that dynamically adjusts pseudo-label influence from a bi-level optimization perspective. By jointly minimizing empirical risk over all data and optimizing uncertainty estimates to enhance generalization on labeled data, our method effectively mitigates the impact of unreliable pseudo-labels. We provide theoretical insights and extensive experiments to validate our approach across various benchmark SSR datasets, and the results demonstrate superior robustness and performance compared to existing methods. Our code is available at https://github.com/sxq/Heteroscedastic-Pseudo-Labels.
Authors: Fan Liu, Jindong Han, Tengfei Lyu, Weijia Zhang, Zhe-Rui Yang, Lu Dai, Cancheng Liu, Hao Liu
Abstract: Foundation models (FMs), such as GPT-4 and AlphaFold, are reshaping the landscape of scientific research. Beyond accelerating tasks such as hypothesis generation, experimental design, and result interpretation, they prompt a more fundamental question: Are FMs merely enhancing existing scientific methodologies, or are they redefining the way science is conducted? In this paper, we argue that FMs are catalyzing a transition toward a new scientific paradigm. We introduce a three-stage framework to describe this evolution: (1) Meta-Scientific Integration, where FMs enhance workflows within traditional paradigms; (2) Hybrid Human-AI Co-Creation, where FMs become active collaborators in problem formulation, reasoning, and discovery; and (3) Autonomous Scientific Discovery, where FMs operate as independent agents capable of generating new scientific knowledge with minimal human intervention. Through this lens, we review current applications and emerging capabilities of FMs across existing scientific paradigms. We further identify risks and future directions for FM-enabled scientific discovery. This position paper aims to support the scientific community in understanding the transformative role of FMs and to foster reflection on the future of scientific discovery. Our project is available at https://github.com/usail-hkust/Awesome-Foundation-Models-for-Scientific-Discovery.
URLs: https://github.com/usail-hkust/Awesome-Foundation-Models-for-Scientific-Discovery.
Authors: Zhilin Li, Yao Zhou, Xianglong Li, Zeng Liu, Zhaokuan Lu, Shanlin Xu, Seungnam Kim, Guangyao Wang
Abstract: Ensemble-based data assimilation (DA) methods have become increasingly popular due to their inherent ability to address nonlinear dynamic problems. However, these methods often face a trade-off between analysis accuracy and computational efficiency, as larger ensemble sizes required for higher accuracy also lead to greater computational cost. In this study, we propose a novel machine learning-based data assimilation approach that combines the traditional ensemble Kalman filter (EnKF) with a fully connected neural network (FCNN). Specifically, our method uses a relatively small ensemble size to generate preliminary yet suboptimal analysis states via EnKF. A FCNN is then employed to learn and predict correction terms for these states, thereby mitigating the performance degradation induced by the limited ensemble size. We evaluate the performance of our proposed EnKF-FCNN method through numerical experiments involving Lorenz systems and nonlinear ocean wave field simulations. The results consistently demonstrate that the new method achieves higher accuracy than traditional EnKF with the same ensemble size, while incurring negligible additional computational cost. Moreover, the EnKF-FCNN method is adaptable to diverse applications through coupling with different models and the use of alternative ensemble-based DA methods.
Authors: Danil Parkhomenko, Pavel Ovchinnikov, Konstantin Soldatov, Vitalii Kapitan, Gennady Y. Chitov
Abstract: In this paper we present a neural network-based method for the automatic detection of phase transitions and classification of hidden percolation patterns in a (1+1)-dimensional replication process. The proposed network model is based on the combination of CNN, TCN and GRU networks, which are trained directly on raw configurations without any manual feature extraction. The network reproduces the phase diagram and assigns phase labels to configurations. It shows that deep architectures are capable of extracting hierarchical structures from the raw data of numerical experiments.
Authors: Jonas Kirch, Sebastian Becker, Tiago Koketsu Rodrigues, Stefan Harmeling
Abstract: Clustered Federated Learning has emerged as an effective approach for handling heterogeneous data across clients by partitioning them into clusters with similar or identical data distributions. However, most existing methods, including the Iterative Federated Clustering Algorithm (IFCA), rely on a central server to coordinate model updates, which creates a bottleneck and a single point of failure, limiting their applicability in more realistic decentralized learning settings. In this work, we introduce DFCA, a fully decentralized clustered FL algorithm that enables clients to collaboratively train cluster-specific models without central coordination. DFCA uses a sequential running average to aggregate models from neighbors as updates arrive, providing a communication-efficient alternative to batch aggregation while maintaining clustering performance. Our experiments on various datasets demonstrate that DFCA outperforms other decentralized algorithms and performs comparably to centralized IFCA, even under sparse connectivity, highlighting its robustness and practicality for dynamic real-world decentralized networks.
Authors: Zailin Ma, Jiansheng Yang, Yaodong Yang
Abstract: This paper studies the generalization properties of a recently proposed kernel method, the Random Feature models with Learnable Activation Functions (RFLAF). By applying a data-dependent sampling scheme for generating features, we provide by far the sharpest bounds on the required number of features for learning RFLAF in both the regression and classification tasks. We provide a unified theorem that describes the complexity of the feature number $s$, and discuss the results for the plain sampling scheme and the data-dependent leverage weighted scheme. Through weighted sampling, the bound on $s$ in the MSE loss case is improved from $\Omega(1/\epsilon^2)$ to $\tilde{\Omega}((1/\epsilon)^{1/t})$ in general $(t\geq 1)$, and even to $\Omega(1)$ when the Gram matrix has a finite rank. For the Lipschitz loss case, the bound is improved from $\Omega(1/\epsilon^2)$ to $\tilde{\Omega}((1/\epsilon^2)^{1/t})$. To learn the weighted RFLAF, we also propose an algorithm to find an approximate kernel and then apply the leverage weighted sampling. Empirical results show that the weighted RFLAF achieves the same performances with a significantly fewer number of features compared to the plainly sampled RFLAF, validating our theories and the effectiveness of this method.
Authors: Yuyuan Feng, Bin Ma, Enyan Dai
Abstract: Extensive research has highlighted the vulnerability of graph neural networks (GNNs) to adversarial attacks, including manipulation, node injection, and the recently emerging threat of backdoor attacks. However, existing defenses typically focus on a single type of attack, lacking a unified approach to simultaneously defend against multiple threats. In this work, we leverage the flexibility of the Mixture of Experts (MoE) architecture to design a scalable and unified framework for defending against backdoor, edge manipulation, and node injection attacks. Specifically, we propose an MI-based logic diversity loss to encourage individual experts to focus on distinct neighborhood structures in their decision processes, thus ensuring a sufficient subset of experts remains unaffected under perturbations in local structures. Moreover, we introduce a robustness-aware router that identifies perturbation patterns and adaptively routes perturbed nodes to corresponding robust experts. Extensive experiments conducted under various adversarial settings demonstrate that our method consistently achieves superior robustness against multiple graph adversarial attacks.
Authors: Jinwoo Kim, Max Beier, Petar Bevanda, Nayun Kim, Seunghoon Hong
Abstract: A key question in sequence modeling with neural networks is how to represent and learn highly nonlinear and probabilistic state dynamics. Operator theory views such dynamics as linear maps on Hilbert spaces containing mean embedding vectors of distributions, offering an appealing but currently overlooked perspective. We propose a new approach to sequence modeling based on an operator-theoretic view of a hidden Markov model (HMM). Instead of materializing stochastic recurrence, we embed the full sequence distribution as a tensor in the product Hilbert space. A generative process is then defined as maximum mean discrepancy (MMD) gradient flow in the space of sequences. To overcome challenges with large tensors and slow sampling convergence, we introduce spectral mean flows, a novel tractable algorithm integrating two core concepts. First, we propose a new neural architecture by leveraging spectral decomposition of linear operators to derive a scalable tensor network decomposition of sequence mean embeddings. Second, we extend MMD gradient flows to time-dependent Hilbert spaces and connect them to flow matching via the continuity equation, enabling simulation-free learning and faster sampling. We demonstrate competitive results on a range of time-series modeling datasets. Code is available at https://github.com/jw9730/spectral-mean-flow.
Authors: Kexin Zheng, Lauriane Teyssier, Yinan Zheng, Yu Luo, Xiayuan Zhan
Abstract: The recent development of zero-shot reinforcement learning (RL) has opened a new avenue for learning pre-trained generalist policies that can adapt to arbitrary new tasks in a zero-shot manner. While the popular Forward-Backward representations (FB) and related methods have shown promise in zero-shot RL, we empirically found that their modeling lacks expressivity and that extrapolation errors caused by out-of-distribution (OOD) actions during offline learning sometimes lead to biased representations, ultimately resulting in suboptimal performance. To address these issues, we propose Behavior-REgularizEd Zero-shot RL with Expressivity enhancement (BREEZE), an upgraded FB-based framework that simultaneously enhances learning stability, policy extraction capability, and representation learning quality. BREEZE introduces behavioral regularization in zero-shot RL policy learning, transforming policy optimization into a stable in-sample learning paradigm. Additionally, BREEZE extracts the policy using a task-conditioned diffusion model, enabling the generation of high-quality and multimodal action distributions in zero-shot RL settings. Moreover, BREEZE employs expressive attention-based architectures for representation modeling to capture the complex relationships between environmental dynamics. Extensive experiments on ExORL and D4RL Kitchen demonstrate that BREEZE achieves the best or near-the-best performance while exhibiting superior robustness compared to prior offline zero-shot RL methods. The official implementation is available at: https://github.com/Whiterrrrr/BREEZE.
Authors: Mingyang Sun, Pengxiang Ding, Weinan Zhang, Donglin Wang
Abstract: While behavior cloning with flow/diffusion policies excels at learning complex skills from demonstrations, it remains vulnerable to distributional shift, and standard RL methods struggle to fine-tune these models due to their iterative inference process and the limitations of existing workarounds. In this work, we introduce the Stepwise Flow Policy (SWFP) framework, founded on the key insight that discretizing the flow matching inference process via a fixed-step Euler scheme inherently aligns it with the variational Jordan-Kinderlehrer-Otto (JKO) principle from optimal transport. SWFP decomposes the global flow into a sequence of small, incremental transformations between proximate distributions. Each step corresponds to a JKO update, regularizing policy changes to stay near the previous iterate and ensuring stable online adaptation with entropic regularization. This decomposition yields an efficient algorithm that fine-tunes pre-trained flows via a cascade of small flow blocks, offering significant advantages: simpler/faster training of sub-models, reduced computational/memory costs, and provable stability grounded in Wasserstein trust regions. Comprehensive experiments demonstrate SWFP's enhanced stability, efficiency, and superior adaptation performance across diverse robotic control benchmarks.
Authors: Anyi Li, Jiacheng Cen, Songyou Li, Mingze Li, Yang Yu, Wenbing Huang
Abstract: Accurate prediction of ionic conductivity in electrolyte systems is crucial for advancing numerous scientific and technological applications. While significant progress has been made, current research faces two fundamental challenges: (1) the lack of high-quality standardized benchmarks, and (2) inadequate modeling of geometric structure and intermolecular interactions in mixture systems. To address these limitations, we first reorganize and enhance the CALiSol and DiffMix electrolyte datasets by incorporating geometric graph representations of molecules. We then propose GeoMix, a novel geometry-aware framework that preserves Set-SE(3) equivariance-an essential but challenging property for mixture systems. At the heart of GeoMix lies the Geometric Interaction Network (GIN), an equivariant module specifically designed for intermolecular geometric message passing. Comprehensive experiments demonstrate that GeoMix consistently outperforms diverse baselines (including MLPs, GNNs, and geometric GNNs) across both datasets, validating the importance of cross-molecular geometric interactions and equivariant message passing for accurate property prediction. This work not only establishes new benchmarks for electrolyte research but also provides a general geometric learning framework that advances modeling of mixture systems in energy materials, pharmaceutical development, and beyond.
Authors: Christopher Salazar, Krithika Manohar, Ashis G. Banerjee
Abstract: Real-time forecasting from streaming data poses critical challenges: handling non-stationary dynamics, operating under strict computational limits, and adapting rapidly without catastrophic forgetting. However, many existing approaches face trade-offs between accuracy, adaptability, and efficiency, particularly when deployed in constrained computing environments. We introduce WORK-DMD (Windowed Online Random Kernel Dynamic Mode Decomposition), a method that combines Random Fourier Features with online Dynamic Mode Decomposition to capture nonlinear dynamics through explicit feature mapping, while preserving fixed computational cost and competitive predictive accuracy across evolving data. WORK-DMD employs Sherman-Morrison updates within rolling windows, enabling continuous adaptation to evolving dynamics from only current data, eliminating the need for lengthy training or large storage requirements for historical data. Experiments on benchmark datasets across several domains show that WORK-DMD achieves higher accuracy than several state-of-the-art online forecasting methods, while requiring only a single pass through the data and demonstrating particularly strong performance in short-term forecasting. Our results show that combining kernel evaluations with adaptive matrix updates achieves strong predictive performance with minimal data requirements. This sample efficiency offers a practical alternative to deep learning for streaming forecasting applications.
Authors: Wei Wang, Xiao-Yong Wei, Qing Li
Abstract: The widespread 'deeper is better' philosophy has driven the creation of architectures like ResNet and Transformer, which achieve high performance by stacking numerous layers. However, increasing model depth comes with challenges such as longer training times, higher inference latency, and impracticality on resource-constrained devices. To address these issues, we propose ParaFormer, a shallow Transformer architecture designed for true parallelism in both structure and computation. By formulating standard Transformers as function approximators in closed-form, our theoretical analysis shows that their performance relies on inter-layer collaboration for progressive approximation, rather than depth itself. While deep Transformers enforce this collaboration through sequential designs, we demonstrate that such collaboration is not inherently tied to sequential structures. ParaFormer removes the sequential constraint by organizing layers into parallel branches, enforcing inter-layer collaboration algorithmically. Specifically, we implement progressive approximation, ensuring that each new branch further reduces the loss from preceding branches, enabling faster convergence. Extensive experiments validate ParaFormer's effectiveness, outperforming standard Transformers like ViT. Moreover, ParaFormer supports up to 15.07x model compression and facilitates model expansion for adaptive continuous learning. Experimental results on multi-GPU deployment demonstrate that ParaFormer is 3.30x faster than widely used parallelism solutions such as FairScale. These advancements stem from our closed-form formulation of Transformers based on the Universal Approximation Theorem, which not only explains the ``depth belief'' but also opens new avenues for designing efficient Transformer architectures. Source code: https://(open-upon-acceptance)
Authors: Shashank Gupta
Abstract: This dissertation investigates how reinforcement learning (RL) methods can be designed to be safe, sample-efficient, and robust. Framed through the unifying perspective of contextual-bandit RL, the work addresses two major application domains - ranking and recommendation, and text-to-image diffusion models. The first part of the thesis develops theory and algorithms for safe deployment in ranking systems. An exposure-based generalisation bound is derived, leading to a counterfactual risk-minimisation objective whose solution is guaranteed not to underperform the logging policy, even with sparse feedback. This guarantee is extended to doubly robust estimators, enabling safety even under adversarial or misspecified user models and offering practitioners explicit control over permissible utility loss. The second part turns to single-action bandits, where various off-policy estimators are unified within a baseline-correction framework. A closed-form optimal baseline is proposed and shown to minimise both evaluation and policy-gradient variance, thereby improving off-policy learning reliability. The final part examines the trade-offs between efficiency and effectiveness in generative RL. A systematic study of PPO and REINFORCE motivates the Leave-One-Out PPO (LOOP) algorithm, which combines multiple diffusion trajectories with a REINFORCE-style baseline inside PPO's clipped objective. LOOP achieves PPO-level sample efficiency while producing generations that align more faithfully with textual attributes.
Authors: Zhi Zhou, Yuhao Tan, Zenan Li, Yuan Yao, Lan-Zhe Guo, Yu-Feng Li, Xiaoxing Ma
Abstract: Test-time scaling seeks to improve the reasoning performance of large language models (LLMs) by adding computational resources. A prevalent approach within the field is sampling-based test-time scaling methods, which enhance reasoning by generating multiple reasoning paths for a given input during inference. However, despite its practical success, the theoretical foundations remain underexplored. In this paper, we provide the first theoretical framework for analyzing sampling-based test-time scaling methods, grounded in the perspective of confidence estimation. Based on the framework, we analyze two dominant paradigms: self-consistency and perplexity, and reveal key limitations: self-consistency suffers from high estimation error while perplexity exhibits substantial modeling error and possible degradation of the estimation error convergence. To address these limitations, we introduce RPC, a hybrid method that leverages our theoretical insights through two key components: Perplexity Consistency and Reasoning Pruning. Perplexity Consistency combines the strengths of self-consistency and perplexity, boosting the convergence rate of estimation error from linear to exponential while preserving model error. Reasoning Pruning prevents degradation by eliminating low-probability reasoning paths. Both theoretical analysis and empirical results across seven benchmark datasets demonstrate that RPC has a strong potential for reducing reasoning error. Notably, RPC achieves reasoning performance comparable to self-consistency while not only enhancing confidence reliability but also reducing sampling costs by 50%. The code and resources are available at https://wnjxyk.github.io/RPC.
Authors: Shiqin Tang, Shuxin Zhuang, Rong Feng, Runsheng Yu, Hongzong Li, Youzhi Zhang
Abstract: Latent-variable energy-based models (LVEBMs) assign a single normalized energy to joint pairs of observed data and latent variables, offering expressive generative modeling while capturing hidden structure. We recast maximum-likelihood training as a saddle problem over distributions on the latent and joint manifolds and view the inner updates as coupled Wasserstein gradient flows. The resulting algorithm alternates overdamped Langevin updates for a joint negative pool and for conditional latent particles with stochastic parameter ascent, requiring no discriminator or auxiliary networks. We prove existence and convergence under standard smoothness and dissipativity assumptions, with decay rates in KL divergence and Wasserstein-2 distance. The saddle-point view further yields an ELBO strictly tighter than bounds obtained with restricted amortized posteriors. Our method is evaluated on numerical approximations of physical systems and performs competitively against comparable approaches.
Authors: Jan Corazza, Hadi Partovi Aria, Daniel Neider, Zhe Xu
Abstract: Reinforcement learning (RL) algorithms struggle with learning optimal policies for tasks where reward feedback is sparse and depends on a complex sequence of events in the environment. Probabilistic reward machines (PRMs) are finite-state formalisms that can capture temporal dependencies in the reward signal, along with nondeterministic task outcomes. While special RL algorithms can exploit this finite-state structure to expedite learning, PRMs remain difficult to modify and design by hand. This hinders the already difficult tasks of utilizing high-level causal knowledge about the environment, and transferring the reward formalism into a new domain with a different causal structure. This paper proposes a novel method to incorporate causal information in the form of Temporal Logic-based Causal Diagrams into the reward formalism, thereby expediting policy learning and aiding the transfer of task specifications to new environments. Furthermore, we provide a theoretical result about convergence to optimal policy for our method, and demonstrate its strengths empirically.
Authors: Nirmit Joshi, Gene Li, Siddharth Bhandari, Shiva Prasad Kasiviswanathan, Cong Ma, Nathan Srebro
Abstract: We study the problem of learning to generate an answer (or completion) to a question (or prompt), where there could be multiple correct answers, any one of which is acceptable at test time. Learning is based on demonstrations of some correct answer to each training question, as in Supervised Fine Tuning (SFT). We formalize the problem as offline imitation learning in contextual bandits, with demonstrations from some optimal policy, without explicitly observed rewards. Prior work assumes that the demonstrator belongs to a low-complexity policy class, which motivates maximum likelihood estimation (i.e., log-loss minimization). In contrast, we propose relying only on the reward model (specifying which answers are correct) being in a low-cardinality class, which we argue is a weaker assumption. We show that likelihood maximization methods can fail in this case, and instead devise an alternative novel approach that learns with sample complexity logarithmic in the cardinality of the reward class. Our work motivates looking beyond likelihood maximization when learning from correct demonstrations.
Authors: Shiqin Tang, Rong Feng, Shuxin Zhuang, Hongzong Li, Youzhi Zhang
Abstract: We study counterfactual prediction under assignment bias and propose a mathematically grounded, information-theoretic approach that removes treatment-covariate dependence without adversarial training. Starting from a bound that links the counterfactual-factual risk gap to mutual information, we learn a stochastic representation Z that is predictive of outcomes while minimizing I(Z; T). We derive a tractable variational objective that upper-bounds the information term and couples it with a supervised decoder, yielding a stable, provably motivated training criterion. The framework extends naturally to dynamic settings by applying the information penalty to sequential representations at each decision time. We evaluate the method on controlled numerical simulations and a real-world clinical dataset, comparing against recent state-of-the-art balancing, reweighting, and adversarial baselines. Across metrics of likelihood, counterfactual error, and policy evaluation, our approach performs favorably while avoiding the training instabilities and tuning burden of adversarial schemes.
Authors: Woo-Jin Ahn, Sang-Ryul Baek, Yong-Jun Lee, Hyun-Duck Choi, Myo-Taeg Lim
Abstract: Reinforcement learning algorithms typically utilize an interactive simulator (i.e., environment) with a predefined reward function for policy training. Developing such simulators and manually defining reward functions, however, is often time-consuming and labor-intensive. To address this, we propose an Offline Simulator (OffSim), a novel model-based offline inverse reinforcement learning (IRL) framework, to emulate environmental dynamics and reward structure directly from expert-generated state-action trajectories. OffSim jointly optimizes a high-entropy transition model and an IRL-based reward function to enhance exploration and improve the generalizability of the learned reward. Leveraging these learned components, OffSim can subsequently train a policy offline without further interaction with the real environment. Additionally, we introduce OffSim$^+$, an extension that incorporates a marginal reward for multi-dataset settings to enhance exploration. Extensive MuJoCo experiments demonstrate that OffSim achieves substantial performance gains over existing offline IRL methods, confirming its efficacy and robustness.
Authors: Shijia Kang, Muhan Zhang
Abstract: Reinforcement learning (RL) has been pivotal in enhancing the reasoning capabilities of large language models (LLMs), but it often suffers from limited exploration and entropy collapse, where models exploit a narrow set of solutions, leading to a loss of sampling diversity and subsequently preventing RL from further improving performance. This issue is exacerbated in parallel sampling methods, where multiple outputs are drawn from the same distribution, potentially causing the model to converge to similar solutions. We propose SESA, a novel SEquential SAmpling framework that mitigates this challenge by generating diverse solution sketches sequentially before expanding them into full reasoning paths. This approach ensures broader exploration by conditioning each new output on previous ones, promoting diversity throughout the process and preventing policy collapse. Our experiments on a synthetic task show that sequential sampling consistently outperforms traditional RL methods in terms of path diversity and recovery from collapse. Further evaluations on real-world tasks demonstrate that SESA improves both the exploration of valid strategies and the overall performance of LLMs. On three agent benchmarks, SESA lifts success rates by $+0.25$, $+0.42$, and $+0.07$ absolute over the base model (up to an additional $211\%$ relative improvement over baseline RL), underscoring its exploration advantage. This work introduces a structured approach to exploration, paving the way for more effective and diverse reasoning in RL-trained LLMs. Our code is released at https://github.com/MuLabPKU/sesa.
Authors: Naoki Yoshida, Satoshi Hayakawa, Yuhta Takida, Toshimitsu Uesaka, Hiromi Wakaki, Yuki Mitsufuji
Abstract: In this study, we propose an enhancement to the similarity computation mechanism in multi-modal contrastive pretraining frameworks such as CLIP. Prior theoretical research has demonstrated that the optimal similarity metrics between paired modalities should correspond to the pointwise mutual information (PMI) between the two modalities. However, the current implementations of CLIP and its variants fail to fully utilize the underlying linear structure of PMI. We therefore propose KME-CLIP, which leverages this structure through the inner product in a reproducing kernel Hilbert space. We theoretically prove that our method can approximate PMI with arbitrary accuracy and empirically demonstrate that our approach overall outperforms the standard CLIP formulation across several retrieval and classification tasks.
Authors: Giorgos Nikolaou, Tommaso Mencattini, Donato Crisostomi, Andrea Santilli, Yannis Panagakis, Emanuele Rodola'
Abstract: Transformer components such as non-linear activations and normalization are inherently non-injective, suggesting that different inputs could map to the same output and prevent exact recovery of the input from a model's representations. In this paper, we challenge this view. First, we prove mathematically that transformer language models mapping discrete input sequences to their corresponding sequence of continuous representations are injective and therefore lossless, a property established at initialization and preserved during training. Second, we confirm this result empirically through billions of collision tests on six state-of-the-art language models, and observe no collisions. Third, we operationalize injectivity: we introduce SipIt, the first algorithm that provably and efficiently reconstructs the exact input text from hidden activations, establishing linear-time guarantees and demonstrating exact invertibility in practice. Overall, our work establishes injectivity as a fundamental and exploitable property of language models, with direct implications for transparency, interpretability, and safe deployment.
Authors: Giulia Lanzillotta, Felix Sarnthein, Gil Kur, Thomas Hofmann, Bobby He
Abstract: The concept of knowledge distillation (KD) describes the training of a student model from a teacher model and is a widely adopted technique in deep learning. However, it is still not clear how and why distillation works. Previous studies focus on two central aspects of distillation: model size, and generalisation. In this work we study distillation in a third dimension: dataset size. We present a suite of experiments across a wide range of datasets, tasks and neural architectures, demonstrating that the effect of distillation is not only preserved but amplified in low-data regimes. We call this newly discovered property the data efficiency of distillation. Equipped with this new perspective, we test the predictive power of existing theories of KD as we vary the dataset size. Our results disprove the hypothesis that distillation can be understood as label smoothing, and provide further evidence in support of the dark knowledge hypothesis. Finally, we analyse the impact of modelling factors such as the objective, scale and relative number of samples on the observed phenomenon. Ultimately, this work reveals that the dataset size may be a fundamental but overlooked variable in the mechanisms underpinning distillation.
Authors: Abhay Kumar Dwivedi, Shanu Saklani, Soumya Dutta
Abstract: The extensive adoption of Deep Neural Networks has led to their increased utilization in challenging scientific visualization tasks. Recent advancements in building compressed data models using implicit neural representations have shown promising results for tasks like spatiotemporal volume visualization and super-resolution. Inspired by these successes, we develop compressed neural representations for multivariate datasets containing tens to hundreds of variables. Our approach utilizes a single network to learn representations for all data variables simultaneously through parameter sharing. This allows us to achieve state-of-the-art data compression. Through comprehensive evaluations, we demonstrate superior performance in terms of reconstructed data quality, rendering and visualization quality, preservation of dependency information among variables, and storage efficiency.
Authors: Saumya B
Abstract: Accurate brain tumor segmentation from MRI is vital for diagnosis and treatment planning. Although Monte Carlo (MC) Dropout is widely used to estimate model uncertainty, its effectiveness in identifying segmentation errors -- especially near tumor boundaries -- remains unclear. This study empirically examines the relationship between MC Dropout--based uncertainty and segmentation error in 2D brain tumor MRI segmentation using a U-Net trained under four augmentation settings: none, horizontal flip, rotation, and scaling. Uncertainty was computed from 50 stochastic forward passes and correlated with pixel-wise errors using Pearson and Spearman coefficients. Results show weak global correlations ($r \approx 0.30$--$0.38$) and negligible boundary correlations ($|r| < 0.05$). Although differences across augmentations were statistically significant ($p < 0.001$), they lacked practical relevance. These findings suggest that MC Dropout uncertainty provides limited cues for boundary error localization, underscoring the need for alternative or hybrid uncertainty estimation methods in medical image segmentation.
Authors: Sibo Xiao
Abstract: We introduce the Strategic Doubly Robust (SDR) estimator, a novel framework that integrates strategic equilibrium modeling with doubly robust estimation for causal inference in strategic environments. SDR addresses endogenous treatment assignment arising from strategic agent behavior, maintaining double robustness while incorporating strategic considerations. Theoretical analysis confirms SDR's consistency and asymptotic normality under strategic unconfoundedness. Empirical evaluations demonstrate SDR's superior performance over baseline methods, achieving 7.6\%-29.3\% bias reduction across varying strategic strengths and maintaining robust scalability with agent populations. The framework provides a principled approach for reliable causal inference when agents respond strategically to interventions.
Authors: Edward Tansley, Estelle Massart, Coralia Cartis
Abstract: Understanding feature learning is an important open question in establishing a mathematical foundation for deep neural networks. The Neural Feature Ansatz (NFA) states that after training, the Gram matrix of the first-layer weights of a deep neural network is proportional to some power $\alpha>0$ of the average gradient outer product (AGOP) of this network with respect to its inputs. Assuming gradient flow dynamics with balanced weight initialization, the NFA was proven to hold throughout training for two-layer linear networks with exponent $\alpha = 1/2$ (Radhakrishnan et al., 2024). We extend this result to networks with $L \geq 2$ layers, showing that the NFA holds with exponent $\alpha = 1/L$, thus demonstrating a depth dependency of the NFA. Furthermore, we prove that for unbalanced initialization, the NFA holds asymptotically through training if weight decay is applied. We also provide counterexamples showing that the NFA does not hold for some network architectures with nonlinear activations, even when these networks fit arbitrarily well the training data. We thoroughly validate our theoretical results through numerical experiments across a variety of optimization algorithms, weight decay rates and initialization schemes.
Authors: Jixin Zhang, Yong Lai
Abstract: We propose an Attention Enhanced Join-Graph Neural Networks(Attn-JGNN) model for solving #SAT problems, which significantly improves the solving accuracy. Inspired by the Iterative Join Graph Propagation (IJGP) algorithm, Attn-JGNN uses tree decomposition to encode the CNF formula into a join-graph, then performs iterative message passing on the join-graph, and finally approximates the model number by learning partition functions. In order to further improve the accuracy of the solution, we apply the attention mechanism in and between clusters of the join-graphs, which makes Attn-JGNN pay more attention to the key variables and clusters in probabilistic inference, and reduces the redundant calculation. Finally, our experiments show that our Attn-JGNN model achieves better results than other neural network methods.
Authors: Jiahao Zhou, Chengliang Lin, Dingji Li, Mingkai Dong, Haibo Chen
Abstract: Semantic top-K selection with cross-encoder rerankers underpins of on-device AI services, such as retrieval-augmented generation, agent memory, and personalized recommendation. However, its latency and memory demands dominate end-to-end budgets on edge hardware. Revisiting the objective of top-K selection, we reveal that only relative rankings matter, not exact per-candidate scores. We further observe sequence-level sparsity: relative rankings stabilize early in intermediate layers, allowing pruning opportunities prior to completing full inference. Building on this insight, we propose monolithic forwarding and develop a training-free inference system, GRATING. By maintaining a global view of all candidates, it reduces latency through progressive cluster pruning. It also bounds peak memory usage by strategically overlapping I/O with computation via dual-layer sliding window and chunked execution. We evaluate GRATING against state-of-the-art baselines on rerankers from 0.6B to 8B parameters across Apple M2 and RTX 5070. GRATING consistently reduces latency by up to 89.0% and peak memory by up to 94.9% in microbenchmarks, without any loss in precision. Across three real-world on-device AI applications, GRATING lowers latency by 11.6%-51.0% and peak memory by 18.6%-77.8%, demonstrating substantial improvements in efficiency and deployability.
Authors: Parsa Abbasi, Stefan Heindorf
Abstract: Complex query answering (CQA) goes beyond the well-studied link prediction task by addressing more sophisticated queries that require multi-hop reasoning over incomplete knowledge graphs (KGs). Research on neural and neurosymbolic CQA methods is still an emerging field. Almost all of these methods can be regarded as black-box models, which may raise concerns about user trust. Although neurosymbolic approaches like CQD are slightly more interpretable, allowing intermediate results to be tracked, the importance of different parts of the query remains unexplained. In this paper, we propose CQD-SHAP, a novel framework that computes the contribution of each query part to the ranking of a specific answer. This contribution explains the value of leveraging a neural predictor that can infer new knowledge from an incomplete KG, rather than a symbolic approach relying solely on existing facts in the KG. CQD-SHAP is formulated based on Shapley values from cooperative game theory and satisfies all the fundamental Shapley axioms. Automated evaluation of these explanations in terms of necessary and sufficient explanations, and comparisons with various baselines, shows the effectiveness of this approach for most query types.
Authors: Tomas Ortega, Hamid Jafarkhani
Abstract: We propose the first parameter-free decentralized online learning algorithms with network regret guarantees, which achieve sublinear regret without requiring hyperparameter tuning. This family of algorithms connects multi-agent coin-betting and decentralized online learning via gossip steps. To enable our decentralized analysis, we introduce a novel "betting function" formulation for coin-betting that simplifies the multi-agent regret analysis. Our analysis shows sublinear network regret bounds and is validated through experiments on synthetic and real datasets. This family of algorithms is applicable to distributed sensing, decentralized optimization, and collaborative ML applications.
Authors: Ziqian Li, Kang Liu, Yongcun Song, Hangrui Yue, Enrique Zuazua
Abstract: Operator learning has emerged as a promising paradigm for developing efficient surrogate models to solve partial differential equations (PDEs). However, existing approaches often overlook the domain knowledge inherent in the underlying PDEs and hence suffer from challenges in capturing temporal dynamics and generalization issues beyond training time frames. This paper introduces a deep neural ordinary differential equation (ODE) operator network framework, termed NODE-ONet, to alleviate these limitations. The framework adopts an encoder-decoder architecture comprising three core components: an encoder that spatially discretizes input functions, a neural ODE capturing latent temporal dynamics, and a decoder reconstructing solutions in physical spaces. Theoretically, error analysis for the encoder-decoder architecture is investigated. Computationally, we propose novel physics-encoded neural ODEs to incorporate PDE-specific physical properties. Such well-designed neural ODEs significantly reduce the framework's complexity while enhancing numerical efficiency, robustness, applicability, and generalization capacity. Numerical experiments on nonlinear diffusion-reaction and Navier-Stokes equations demonstrate high accuracy, computational efficiency, and prediction capabilities beyond training time frames. Additionally, the framework's flexibility to accommodate diverse encoders/decoders and its ability to generalize across related PDE families further underscore its potential as a scalable, physics-encoded tool for scientific machine learning.
Authors: Yefan Zeng, Shengyu Duan, Rishad Shafik, Alex Yakovlev
Abstract: The Tsetlin Machine (TM) offers high-speed inference on resource-constrained devices such as CPUs. Its logic-driven operations naturally lend themselves to parallel execution on modern CPU architectures. Motivated by this, we propose an efficient software implementation of the TM by leveraging instruction-level bitwise operations for compact model representation and accelerated processing. To further improve inference speed, we introduce an early exit mechanism, which exploits the TM's AND-based clause evaluation to avoid unnecessary computations. Building upon this, we propose a literal Reorder strategy designed to maximize the likelihood of early exits. This strategy is applied during a post-training, pre-inference stage through statistical analysis of all literals and the corresponding actions of their associated Tsetlin Automata (TA), introducing negligible runtime overhead. Experimental results using the gem5 simulator with an ARM processor show that our optimized implementation reduces inference time by up to 96.71% compared to the conventional integer-based TM implementations while maintaining comparable code density.
Authors: Lino Gerlach, Liv V{\aa}ge, Thore Gerlach, Elliott Kauffman
Abstract: Fast and efficient machine learning is of growing interest to the scientific community and has spurred significant research into novel model architectures and hardware-aware design. Recent hard? and software co-design approaches have demonstrated impressive results with entirely multiplication-free models. Differentiable Logic Gate Networks (DLGNs), for instance, provide a gradient-based framework for learning optimal combinations of low-level logic gates, setting state-of-the-art trade-offs between accuracy, resource usage, and latency. However, these models suffer from high computational cost during training and do not generalize well to logic blocks with more inputs. In this work, we introduce Walsh-Assisted Relaxation for Probabilistic Look-Up Tables (WARP-LUTs) - a novel gradient-based method that efficiently learns combinations of logic gates with substantially fewer trainable parameters. We demonstrate that WARP-LUTs achieve significantly faster convergence on CIFAR-10 compared to DLGNs, while maintaining comparable accuracy. Furthermore, our approach suggests potential for extension to higher-input logic blocks, motivating future research on extremely efficient deployment on modern FPGAs and its real-time science applications.
Authors: Yung-Chen Tang, Pin-Yu Chen, Andrea Cavallaro
Abstract: Allocating more computation during inference time (test-time scaling) improves language model performance, especially for reasoning tasks. However, popular methods like Best-of-$N$ sampling often show diminishing returns as $N$ increases. To address this inefficiency, we introduce a general test-time calibration framework that adaptively modifies the model toward high-reward reasoning paths, with theoretical guarantees of improving the lower bound of expected reward under finite sampling, all without large language model (LLM) retraining. Within this framework, we propose CarBoN (Calibrated Best-of-$N$), a two-phase method that first explores the solution space and then learns a calibration of the logits via an input-specific temperature $T$ and additive shift vector $\delta$, guiding generation toward more reliable reasoning. Experiments on MATH-500 and AIME-2024 show that CarBoN improves efficiency, with up to $4\times$ fewer rollouts to reach the same accuracy, while often achieving higher accuracy under fixed budgets. We also analyze the complementary roles of $T$ and $\delta$ in balancing output diversity and correctness, and demonstrate that the framework also generalizes to step-level sampling strategies such as beam search. For more information, please refer to our project page at huggingface.co/spaces/TrustSafeAI/Test-Time-Calibration.
Authors: Kivanc Dogan, Ahmet Orhan
Abstract: The demand for high efficiency and precise control in electric drive systems has led to the widespread adoption of Interior Permanent Magnet Synchronous Motors (IPMSMs). The performance of these motors is significantly influenced by rotor geometry. Traditionally, rotor shape analysis has been conducted using the finite element method (FEM), which involves high computational costs. This study aims to classify the rotor shape (2D type, V type, Nabla type) of IPMSMs using electromagnetic parameters through machine learning-based methods and to demonstrate the applicability of this approach as an alternative to classical methods. In this context, a custom deep learning model, KS-Net, developed by the user, was comparatively evaluated against Cubic SVM, Quadratic SVM, Fine KNN, Cosine KNN, and Fine Tree algorithms. The balanced dataset, consisting of 9,000 samples, was tested using 10-fold cross-validation, and performance metrics such as accuracy, precision, recall, and F1-score were employed. The results indicate that the Cubic SVM and Quadratic SVM algorithms classified all samples flawlessly, achieving 100% accuracy, while the KS-Net model achieved 99.98% accuracy with only two misclassifications, demonstrating competitiveness with classical methods. This study shows that the rotor shape of IPMSMs can be predicted with high accuracy using data-driven approaches, offering a fast and cost-effective alternative to FEM-based analyses. The findings provide a solid foundation for accelerating motor design processes, developing automated rotor identification systems, and enabling data-driven fault diagnosis in engineering applications.
Authors: Virendra Nishad (IIT Kanpur, India), Bhaskar Mukhoty (IIT Delhi, India), Hilal AlQuabeh (MBZUAI, UAE), Sandeep K. Shukla (IIIT Hyderabad, India), Sayak Ray Chowdhury (IIT Kanpur, India)
Abstract: Deep neural networks have achieved remarkable success in a wide range of classification tasks. However, they remain highly susceptible to adversarial examples - inputs that are subtly perturbed to induce misclassification while appearing unchanged to humans. Among various attack strategies, Universal Adversarial Perturbations (UAPs) have emerged as a powerful tool for both stress testing model robustness and facilitating scalable adversarial training. Despite their effectiveness, most existing UAP methods neglect domain specific constraints that govern feature relationships. Violating such constraints, such as debt to income ratios in credit scoring or packet flow invariants in network communication, can render adversarial examples implausible or easily detectable, thereby limiting their real world applicability. In this work, we advance universal adversarial attacks to constrained feature spaces by formulating an augmented Lagrangian based min max optimization problem that enforces multiple, potentially complex constraints of varying importance. We propose Constrained Adversarial Perturbation (CAP), an efficient algorithm that solves this problem using a gradient based alternating optimization strategy. We evaluate CAP across diverse domains including finance, IT networks, and cyber physical systems, and demonstrate that it achieves higher attack success rates while significantly reducing runtime compared to existing baselines. Our approach also generalizes seamlessly to individual adversarial perturbations, where we observe similar strong performance gains. Finally, we introduce a principled procedure for learning feature constraints directly from data, enabling broad applicability across domains with structured input spaces.
Authors: Alex Gu, Bartosz Piotrowski, Fabian Gloeckle, Kaiyu Yang, Aram H. Markosyan
Abstract: Neural theorem proving has advanced rapidly in the past year, reaching IMO gold-medalist capabilities and producing formal proofs that span thousands of lines. Although such proofs are mechanically verified by formal systems like Lean, their excessive length renders them difficult for humans to comprehend and limits their usefulness for mathematical insight. Proof simplification is therefore a critical bottleneck. Yet, training data for this task is scarce, and existing methods -- mainly agentic scaffolding with off-the-shelf LLMs -- struggle with the extremely long proofs generated by RL-trained provers. We introduce ProofOptimizer, the first language model trained to simplify Lean proofs without requiring additional human supervision. ProofOptimizer is trained via expert iteration and reinforcement learning, using Lean to verify simplifications and provide training signal. At inference time, it operates within an iterative proof-shortening workflow, progressively reducing proof length. Experiments show that ProofOptimizer substantially compresses proofs generated by state-of-the-art RL-trained provers on standard benchmarks, reducing proof length by 87% on miniF2F, 57% on PutnamBench, and 49% on Seed-Prover's IMO 2025 proofs. Beyond conciseness, the simplified proofs check faster in Lean and further improve downstream prover performance when reused as training data for supervised finetuning.
Authors: Edwin Hamel-De le Court, Gaspard Ohlmann, Francesco Belardinelli
Abstract: Safety is a major concern in reinforcement learning (RL): we aim at developing RL systems that not only perform optimally, but are also safe to deploy by providing formal guarantees about their safety. To this end, we introduce Probabilistic Shielding via Risk Augmentation (ProSh), a model-free algorithm for safe reinforcement learning under cost constraints. ProSh augments the Constrained MDP state space with a risk budget and enforces safety by applying a shield to the agent's policy distribution using a learned cost critic. The shield ensures that all sampled actions remain safe in expectation. We also show that optimality is preserved when the environment is deterministic. Since ProSh is model-free, safety during training depends on the knowledge we have acquired about the environment. We provide a tight upper-bound on the cost in expectation, depending only on the backup-critic accuracy, that is always satisfied during training. Under mild, practically achievable assumptions, ProSh guarantees safety even at training time, as shown in the experiments.
Authors: Mahyar Alinejad, Alvaro Velasquez, Yue Wang, George Atia
Abstract: Reinforcement Learning (RL) in environments with complex, history-dependent reward structures poses significant challenges for traditional methods. In this work, we introduce a novel approach that leverages automaton-based feedback to guide the learning process, replacing explicit reward functions with preferences derived from a deterministic finite automaton (DFA). Unlike conventional approaches that use automata for direct reward specification, our method employs the structure of the DFA to generate preferences over trajectories that are used to learn a reward function, eliminating the need for manual reward engineering. Our framework introduces a static approach that uses the learned reward function directly for policy optimization and a dynamic approach that involves continuous refining of the reward function and policy through iterative updates until convergence. Our experiments in both discrete and continuous environments demonstrate that our approach enables the RL agent to learn effective policies for tasks with temporal dependencies, outperforming traditional reward engineering and automaton-based baselines such as reward machines and LTL-guided methods. Our results highlight the advantages of automaton-based preferences in handling non-Markovian rewards, offering a scalable, efficient, and human-independent alternative to traditional reward modeling. We also provide a convergence guarantee showing that under standard assumptions our automaton-guided preference-based framework learns a policy that is near-optimal with respect to the true non-Markovian objective.
Authors: Nayan Kumar Singh
Abstract: Although Finite Element Analysis (FEA) is an integral part of the product design lifecycle, the analysis is computationally expensive, making it unsuitable for many design optimization problems. The deep learning models can be a great solution. However, selecting the architecture that emulates the FEA with great accuracy is a challenge. This paper presents a comprehensive evaluation of graph neural networks (GNNs) and 3D U-Nets as surrogates for FEA of parametric I-beams. We introduce a Physics-Informed Neural Network (PINN) framework, governed by the Navier Cauchy equations, to enforce physical laws. Crucially, we demonstrate that a curriculum learning strategy, pretraining on data followed by physics informed fine tuning, is essential for stabilizing training. Our results show that GNNs fundamentally outperform the U-Net. Even the worst performer among GNNs, the GCN framework, achieved a relative L2 error of 8.7% while the best framework among U Net, U Net with attention mechanism trained on high resolution data, achieved 13.0% score. Among the graph-based architectures, the Message Passing Neural Networks (MPNN) and Graph Transformers achieved the highest accuracy, achieving a relative L2 score of 3.5% and 2.6% respectively. The inclusion of physics fundamental laws (PINN) significantly improved the generalization, reducing error by up to 11.3% on high-signal tasks. While the Graph Transformer is the most accurate model, it is more 37.5% slower during inference when compared to second best model, MPNN PINN. The PINN enhanced MPNN (MPNN PINN) provides the most practical solution. It offers a good compromise between predictive performance, model size, and inference speed.
Authors: Trung-Anh Dang, Vincent Nguyen, Ngoc-Son Vu, Christel Vrain
Abstract: While most continual learning methods focus on mitigating forgetting and improving accuracy, they often overlook the critical aspect of network calibration, despite its importance. Neural collapse, a phenomenon where last-layer features collapse to their class means, has demonstrated advantages in continual learning by reducing feature-classifier misalignment. Few works aim to improve the calibration of continual models for more reliable predictions. Our work goes a step further by proposing a novel method that not only enhances calibration but also improves performance by reducing overconfidence, mitigating forgetting, and increasing accuracy. We introduce Sphere-Adaptive Mixup (SAMix), an adaptive mixup strategy tailored for neural collapse-based methods. SAMix adapts the mixing process to the geometric properties of feature spaces under neural collapse, ensuring more robust regularization and alignment. Experiments show that SAMix significantly boosts performance, surpassing SOTA methods in continual learning while also improving model calibration. SAMix enhances both across-task accuracy and the broader reliability of predictions, making it a promising advancement for robust continual learning systems.
Authors: Pieris Panagi, Savvas Karatsiolis, Kyriacos Mosphilis, Nicholas Hadjisavvas, Andreas Kamilaris, Nicolas Nicolaou, Efstathios Stavrakis, Vassilis Vassiliades
Abstract: Poultry farming faces increasing pressure to meet productivity targets while ensuring animal welfare and environmental compliance. Yet many small and medium-sized farms lack affordable, integrated tools for continuous monitoring and decision-making, relying instead on manual, reactive inspections. This paper presents Poultry Farm Intelligence (PoultryFI) - a modular, cost-effective platform that integrates six AI-powered modules: Camera Placement Optimizer, Audio-Visual Monitoring, Analytics & Alerting, Real-Time Egg Counting, Production & Profitability Forecasting, and a Recommendation Module. Camera layouts are first optimized offline using evolutionary algorithms for full poultry house coverage with minimal hardware. The Audio-Visual Monitoring module extracts welfare indicators from synchronized video, audio, and feeding data. Analytics & Alerting produces daily summaries and real-time notifications, while Real-Time Egg Counting uses an edge vision model to automate production tracking. Forecasting models predict egg yield and feed consumption up to 10 days in advance, and the Recommendation Module integrates forecasts with weather data to guide environmental and operational adjustments. This is among the first systems to combine low-cost sensing, edge analytics, and prescriptive AI to continuously monitor flocks, predict production, and optimize performance. Field trials demonstrate 100% egg-count accuracy on Raspberry Pi 5, robust anomaly detection, and reliable short-term forecasting. PoultryFI bridges the gap between isolated pilot tools and scalable, farm-wide intelligence, empowering producers to proactively safeguard welfare and profitability.
Authors: Anton Raskovalov
Abstract: This paper presents machine learning method for tuning of cavity duplexer with a large amount of adjustment screws. After testing we declined conventional reinforcement learning approach and reformulated our task in the supervised learning setup. The suggested neural network architecture includes 1d ResNet-like backbone and processing of some additional information about S-parameters, like the shape of curve and peaks positions and amplitudes. This neural network with external control algorithm is capable to reach almost the tuned state of the duplexer within 4-5 rotations per screw.
Authors: Benedikt Alkin, Richard Kurle, Louis Serrano, Dennis Just, Johannes Brandstetter
Abstract: The recently proposed Anchored-Branched Universal Physics Transformers (AB-UPT) shows strong capabilities to replicate automotive computational fluid dynamics simulations requiring orders of magnitudes less compute than traditional numerical solvers. In this technical report, we add two new datasets to the body of empirically evaluated use-cases of AB-UPT, combining high-quality data generation with state-of-the-art neural surrogates. Both datasets were generated with the Luminary Cloud platform containing automotives (SHIFT-SUV) and aircrafts (SHIFT-Wing). We start by detailing the data generation. Next, we show favorable performances of AB-UPT against previous state-of-the-art transformer-based baselines on both datasets, followed by extensive qualitative and quantitative evaluations of our best AB-UPT model. AB-UPT shows strong performances across the board. Notably, it obtains near perfect prediction of integrated aerodynamic forces within seconds from a simple isotopically tesselate geometry representation and is trainable within a day on a single GPU, paving the way for industry-scale applications.
Authors: Abdul Fatir Ansari, Oleksandr Shchur, Jaris K\"uken, Andreas Auer, Boran Han, Pedro Mercado, Syama Sundar Rangapuram, Huibin Shen, Lorenzo Stella, Xiyuan Zhang, Mononito Goswami, Shubham Kapoor, Danielle C. Maddix, Pablo Guerron, Tony Hu, Junming Yin, Nick Erickson, Prateek Mutalik Desai, Hao Wang, Huzefa Rangwala, George Karypis, Yuyang Wang, Michael Bohlke-Schneider
Abstract: Pretrained time series models have enabled inference-only forecasting systems that produce accurate predictions without task-specific training. However, existing approaches largely focus on univariate forecasting, limiting their applicability in real-world scenarios where multivariate data and covariates play a crucial role. We present Chronos-2, a pretrained model capable of handling univariate, multivariate, and covariate-informed forecasting tasks in a zero-shot manner. Chronos-2 employs a group attention mechanism that facilitates in-context learning (ICL) through efficient information sharing across multiple time series within a group, which may represent sets of related series, variates of a multivariate series, or targets and covariates in a forecasting task. These general capabilities are achieved through training on synthetic datasets that impose diverse multivariate structures on univariate series. Chronos-2 delivers state-of-the-art performance across three comprehensive benchmarks: fev-bench, GIFT-Eval, and Chronos Benchmark II. On fev-bench, which emphasizes multivariate and covariate-informed forecasting, Chronos-2's universal ICL capabilities lead to substantial improvements over existing models. On tasks involving covariates, it consistently outperforms baselines by a wide margin. Case studies in the energy and retail domains further highlight its practical advantages. The in-context learning capabilities of Chronos-2 establish it as a general-purpose forecasting model that can be used "as is" in real-world forecasting pipelines.
Authors: Dominik Kallusky, Vinay Rao, Vishal Nandavanam, Hao-Jun Michael Shi
Abstract: The rapid development of large language models (LLMs) has driven the demand for more efficient optimization techniques. Among these, the Lookahead family of optimizers employs a two-loop framework, maintaining fast and slow sets of model weights. Multiple inner optimizer steps on the fast weights produce a trajectory - the pseudo-gradient - that is used to update the slow weights. DiLoCo, a notable example originally designed for distributed training, applies Nesterov momentum to the averaged pseudo-gradient from multiple workers, claiming to even outperform AdamW in a non-distributed setup. In this paper, we empirically show that DiLoCo's surprising effectiveness stems primarily from applying Nesterov momentum to the pseudo-gradient, which improves training in a non-distributed setting. We call this Lookahead variant the Step-$K$ Nesterov Outer Optimizer (SNOO). We demonstrate that SNOO achieves compute factor gains of 1.5 - 2.5$\times$ in a non-distributed setting up to a scale of 1e23 training FLOPs, with improvements that increase with model size. Because of its minimal compute and memory overhead and compatibility with model sharding, SNOO is a practical enhancement for a variety of inner optimizers, including AdamW and Muon.
Authors: Hoang M. Ngo, Tamer Kahveci, My T. Thai
Abstract: Quantum computing has the potential to revolutionize fields like quantum optimization and quantum machine learning. However, current quantum devices are hindered by noise, reducing their reliability. A key challenge in gate-based quantum computing is improving the reliability of quantum circuits, measured by process fidelity, during the transpilation process, particularly in the routing stage. In this paper, we address the Fidelity Maximization in Routing Stage (FMRS) problem by introducing FIDDLE, a novel learning framework comprising two modules: a Gaussian Process-based surrogate model to estimate process fidelity with limited training samples and a reinforcement learning module to optimize routing. Our approach is the first to directly maximize process fidelity, outperforming traditional methods that rely on indirect metrics such as circuit depth or gate count. We rigorously evaluate FIDDLE by comparing it with state-of-the-art fidelity estimation techniques and routing optimization methods. The results demonstrate that our proposed surrogate model is able to provide a better estimation on the process fidelity compared to existing learning techniques, and our end-to-end framework significantly improves the process fidelity of quantum circuits across various noise models.
Authors: Vikash Singh
Abstract: We present Transfer Orthology Networks (TRON), a novel neural network architecture designed for cross-species transfer learning. TRON leverages orthologous relationships, represented as a bipartite graph between species, to guide knowledge transfer. Specifically, we prepend a learned species conversion layer, whose weights are masked by the biadjacency matrix of this bipartite graph, to a pre-trained feedforward neural network that predicts a phenotype from gene expression data in a source species. This allows for efficient transfer of knowledge to a target species by learning a linear transformation that maps gene expression from the source to the target species' gene space. The learned weights of this conversion layer offer a potential avenue for interpreting functional orthology, providing insights into how genes across species contribute to the phenotype of interest. TRON offers a biologically grounded and interpretable approach to cross-species transfer learning, paving the way for more effective utilization of available transcriptomic data. We are in the process of collecting cross-species transcriptomic/phenotypic data to gain experimental validation of the TRON architecture.
Authors: Yeshwanth Cherapanamjeri, Constantinos Daskalakis, Gabriele Farina, Sobhan Mohammadpour
Abstract: Random Utility Models (RUMs) are a classical framework for modeling user preferences and play a key role in reward modeling for Reinforcement Learning from Human Feedback (RLHF). However, a crucial shortcoming of many of these techniques is the Independence of Irrelevant Alternatives (IIA) assumption, which collapses \emph{all} human preferences to a universal underlying utility function, yielding a coarse approximation of the range of human preferences. On the other hand, statistical and computational guarantees for models avoiding this assumption are scarce. In this paper, we investigate the statistical and computational challenges of learning a \emph{correlated} probit model, a fundamental RUM that avoids the IIA assumption. First, we establish that the classical data collection paradigm of pairwise preference data is \emph{fundamentally insufficient} to learn correlational information, explaining the lack of statistical and computational guarantees in this setting. Next, we demonstrate that \emph{best-of-three} preference data provably overcomes these shortcomings, and devise a statistically and computationally efficient estimator with near-optimal performance. These results highlight the benefits of higher-order preference data in learning correlated utilities, allowing for more fine-grained modeling of human preferences. Finally, we validate these theoretical guarantees on several real-world datasets, demonstrating improved personalization of human preferences.
Authors: Michael Klamkin, Mathieu Tanneau, Pascal Van Hentenryck
Abstract: Recent research has shown that optimization proxies can be trained to high fidelity, achieving average optimality gaps under 1% for large-scale problems. However, worst-case analyses show that there exist in-distribution queries that result in orders of magnitude higher optimality gap, making it difficult to trust the predictions in practice. This paper aims at striking a balance between classical solvers and optimization proxies in order to enable trustworthy deployments with interpretable speed-optimality tradeoffs based on a user-defined optimality threshold. To this end, the paper proposes a hybrid solver that leverages duality theory to efficiently bound the optimality gap of predictions, falling back to a classical solver for queries where optimality cannot be certified. To improve the achieved speedup of the hybrid solver, the paper proposes an alternative training procedure that combines the primal and dual proxy training. Experiments on large-scale transmission systems show that the hybrid solver is highly scalable. The proposed hybrid solver achieves speedups of over 1000x compared to a parallelized simplex-based solver while guaranteeing a maximum optimality gap of 2%.
Authors: Zhuohan Xie, Rui Xing, Yuxia Wang, Jiahui Geng, Hasan Iqbal, Dhruv Sahnan, Iryna Gurevych, Preslav Nakov
Abstract: Fact-checking long-form text is challenging, and it is therefore common practice to break it down into multiple atomic claims. The typical approach to fact-checking these atomic claims involves retrieving a fixed number of pieces of evidence, followed by a verification step. However, this method is usually not cost-effective, as it underutilizes the verification model's internal knowledge of the claim and fails to replicate the iterative reasoning process in human search strategies. To address these limitations, we propose FIRE, a novel agent-based framework that integrates evidence retrieval and claim verification in an iterative manner. Specifically, FIRE employs a unified mechanism to decide whether to provide a final answer or generate a subsequent search query, based on its confidence in the current judgment. We compare FIRE with other strong fact-checking frameworks and find that it achieves slightly better performance while reducing large language model (LLM) costs by an average of 7.6 times and search costs by 16.5 times. These results indicate that FIRE holds promise for application in large-scale fact-checking operations. Our code is available at https://github.com/mbzuai-nlp/fire.git.
Authors: Chunhao Lu, Qiang Lu, Meichen Dong, Jake Luo
Abstract: Current end-to-end multi-modal models utilize different encoders and decoders to process input and output information. This separation hinders the joint representation learning of various modalities. To unify multi-modal processing, we propose a novel architecture called MDM (Multi-modal Diffusion Mamba). MDM utilizes a Mamba-based multi-step selection diffusion model to progressively generate and refine modality-specific information through a unified variational autoencoder for both encoding and decoding. This innovative approach allows MDM to achieve superior performance when processing high-dimensional data, particularly in generating high-resolution images and extended text sequences simultaneously. Our evaluations in areas such as image generation, image captioning, visual question answering, text comprehension, and reasoning tasks demonstrate that MDM significantly outperforms existing end-to-end models (MonoFormer, LlamaGen, and Chameleon etc.) and competes effectively with SOTA models like GPT-4V, Gemini Pro, and Mistral. Our results validate MDM's effectiveness in unifying multi-modal processes while maintaining computational efficiency, establishing a new direction for end-to-end multi-modal architectures.
Authors: Jacob K. Christopher, Austin Seamann, Jingyi Cui, Sagar Khare, Ferdinando Fioretto
Abstract: Diffusion models offer a powerful means of capturing the manifold of realistic protein structures, enabling rapid design for protein engineering tasks. However, existing approaches observe critical failure modes when precise constraints are necessary for functional design. To this end, we present a constrained diffusion framework for structure-guided protein design, ensuring strict adherence to functional requirements while maintaining precise stereochemical and geometric feasibility. The approach integrates proximal feasibility updates with ADMM decomposition into the generative process, scaling effectively to the complex constraint sets of this domain. We evaluate on challenging protein design tasks, including motif scaffolding and vacancy-constrained pocket design, while introducing a novel curated benchmark dataset for motif scaffolding in the PDZ domain. Our approach achieves state-of-the-art, providing perfect satisfaction of bonding and geometric constraints with no degradation in structural diversity.
Authors: Syed Ibad Hasnain
Abstract: Cardiovascular disease and chronic kidney disease are major complications of diabetes, leading to high morbidity and mortality. Early detection of these conditions is critical, yet traditional diagnostic markers often lack sensitivity in the initial stages. This study integrates conventional statistical methods with machine learning approaches to improve early diagnosis of CKD and CVD in diabetic patients. Descriptive and inferential statistics were computed in SPSS to explore associations between diseases and clinical or demographic factors. Patients were categorized into four groups: Group A both CKD and CVD, Group B CKD only, Group C CVD only, and Group D no disease. Statistical analysis revealed significant correlations: Serum Creatinine and Hypertension with CKD, and Cholesterol, Triglycerides, Myocardial Infarction, Stroke, and Hypertension with CVD. These results guided the selection of predictive features for machine learning models. Logistic Regression, Support Vector Machine, and Random Forest algorithms were implemented, with Random Forest showing the highest accuracy, particularly for CKD prediction. Ensemble models outperformed single classifiers in identifying high-risk diabetic patients. SPSS results further validated the significance of the key parameters integrated into the models. While challenges such as interpretability and class imbalance remain, this hybrid statistical machine learning framework offers a promising advancement toward early detection and risk stratification of diabetic complications compared to conventional diagnostic approaches.
Authors: Yixin Fang, Man Jin
Abstract: The ICH E9(R1) guideline presents a framework of estimand for clinical trials, proposes five strategies for handling intercurrent events (ICEs), and provides a comprehensive discussion and many real-life clinical examples for quantitative outcomes and categorical outcomes. However, in ICH E9(R1) the discussion is lacking for time-to-event (TTE) outcomes. In this paper, we discuss how to define estimands and how to handle ICEs for clinical trials with TTE outcomes. Specifically, we discuss six ICE handling strategies, including those five strategies proposed by ICH E9(R1) and a new strategy, the competing-risk strategy. Compared with ICH E9(R1), the novelty of this paper is three-fold: (1) the estimands are defined in terms of potential outcomes, (2) the methods can utilize time-dependent covariates straightforwardly, and (3) the efficient estimators are discussed accordingly.
Authors: Yi-Shan Chu, Yueh-Cheng Kuo
Abstract: We revisit the Universal Approximation Theorem(UAT) through the lens of the tropical geometry of neural networks and introduce a constructive, geometry-aware initialization for sigmoidal multi-layer perceptrons (MLPs). Tropical geometry shows that Rectified Linear Unit (ReLU) networks admit decision functions with a combinatorial structure often described as a tropical rational, namely a difference of tropical polynomials. Focusing on planar binary classification, we design purely sigmoidal MLPs that adhere to the finite-sum format of UAT: a finite linear combination of shifted and scaled sigmoids of affine functions. The resulting models yield decision boundaries that already align with prescribed shapes at initialization and can be refined by standard training if desired. This provides a practical bridge between the tropical perspective and smooth MLPs, enabling interpretable, shape-driven initialization without resorting to ReLU architectures. We focus on the construction and empirical demonstrations in two dimensions; theoretical analysis and higher-dimensional extensions are left for future work.
Authors: Magnus Neuman, Jelena Smiljani\'c, Martin Rosvall
Abstract: From neuroscience and genomics to systems biology and ecology, researchers rely on clustering similarity data to uncover modular structure. Yet widely used clustering methods, such as hierarchical clustering, k-means, and WGCNA, lack principled model selection, leaving them susceptible to noise. A common workaround sparsifies a correlation matrix representation to remove noise before clustering, but this extra step introduces arbitrary thresholds that can distort the structure and lead to unreliable results. To detect reliable clusters, we capitalize on recent advances in network science to unite sparsification and clustering with principled model selection. We test two Bayesian community detection methods, the Degree-Corrected Stochastic Block Model and the Regularized Map Equation, both grounded in the Minimum Description Length principle for model selection. In synthetic data, they outperform traditional approaches, detecting planted clusters under high-noise conditions and with fewer samples. Compared to WGCNA on gene co-expression data, the Regularized Map Equation identifies more robust and functionally coherent gene modules. Our results establish Bayesian community detection as a principled and noise-resistant framework for uncovering modular structure in high-dimensional data across fields.
Authors: Jack Kendrick
Abstract: The clustering and visualisation of high-dimensional data is a ubiquitous task in modern data science. Popular techniques include nonlinear dimensionality reduction methods like t-SNE or UMAP. These methods face the `scale-problem' of clustering: when dealing with the MNIST dataset, do we want to distinguish different digits or do we want to distinguish different ways of writing the digits? The answer is task dependent and depends on scale. We revisit an idea of Robinson & Pierce-Hoffman that exploits an underlying scaling symmetry in t-SNE to replace 2-dimensional with (2+1)-dimensional embeddings where the additional parameter accounts for scale. This gives rise to the t-SNE tree (short: tree-SNE). We prove that the optimal embedding depends continuously on the scaling parameter for all initial conditions outside a set of measure 0: the tree-SNE tree exists. This idea conceivably extends to other attraction-repulsion methods and is illustrated on several examples.
Authors: Fan Chen, Audrey Huang, Noah Golowich, Sadhika Malladi, Adam Block, Jordan T. Ash, Akshay Krishnamurthy, Dylan J. Foster
Abstract: Language models demonstrate remarkable abilities when pre-trained on large text corpora and fine-tuned for specific tasks, but how and why pre-training shapes the success of the final model remains poorly understood. Notably, although pre-training success is often quantified by cross entropy loss, cross-entropy can be a poor predictor of downstream performance. Instead, we provide a theoretical perspective on this relationship through the lens of \emph{coverage}, which quantifies the probability mass the pre-trained model places on high-quality responses and which is necessary and sufficient for post-training and test-time scaling methods such as Best-of-N to succeed. Our main results develop an understanding of \emph{the coverage principle}, a phenomenon whereby next-token prediction implicitly optimizes toward a model with good coverage. In particular, we uncover a mechanism that explains the power of coverage in predicting downstream performance: \emph{coverage generalizes faster than cross entropy}, avoiding spurious dependence on problem-dependent parameters such as the sequence length. We also study practical algorithmic interventions with provable benefits for improving coverage, including (i) model/checkpoint selection procedures, (ii) gradient normalization schemes, and (iii) test-time decoding strategies.
Authors: Xinyi Gu, Jiayuan Mao, Zhang-Wei Hong, Zhuoran Yu, Pengyuan Li, Dhiraj Joshi, Rogerio Feris, Zexue He
Abstract: Pretrained multi-modal large language models (MLLMs) demonstrate strong performance on diverse multimodal tasks, but remain limited in reasoning capabilities for domains where annotations are difficult to collect. In this work, we focus on artificial image domains such as charts, rendered documents, and webpages, which are abundant in practice yet lack large-scale human annotated reasoning datasets. We introduce COGS (COmposition-Grounded instruction Synthesis), a data-efficient framework for equipping MLLMs with advanced reasoning abilities from a small set of seed questions. The key idea is to decompose each seed question into primitive perception and reasoning factors, which can then be systematically recomposed with new images to generate large collections of synthetic question-answer pairs. Each generated question is paired with subquestions and intermediate answers, enabling reinforcement learning with factor-level process rewards. Experiments on chart reasoning show that COGS substantially improves performance on unseen questions, with the largest gains on reasoning-heavy and compositional questions. Moreover, training with a factor-level mixture of different seed data yields better transfer across multiple datasets, suggesting that COGS induces generalizable capabilities rather than dataset-specific overfitting. We further demonstrate that the framework extends beyond charts to other domains such as webpages.
Authors: Tassilo Wald, Ibrahim Ethem Hamamci, Yuan Gao, Sam Bond-Taylor, Harshita Sharma, Maximilian Ilse, Cynthia Lo, Olesya Melnichenko, Noel C. F. Codella, Maria Teodora Wetscherek, Klaus H. Maier-Hein, Panagiotis Korfiatis, Valentina Salvatelli, Javier Alvarez-Valle, Fernando P\'erez-Garc\'ia
Abstract: Vision-language pre-training, i.e., aligning images with paired text, is a powerful paradigm to create encoders that can be directly used for tasks such as classification and retrieval, and for downstream tasks such as segmentation and report generation. In the 3D medical image domain, these capabilities allow vision-language encoders (VLEs) to support radiologists by retrieving patients with similar abnormalities or predicting likelihoods of abnormality. While the methodology holds promise, data availability limits the capabilities of current 3D VLEs. In this paper, we alleviate the lack of data by injecting additional inductive biases: introducing a report generation objective and pairing vision-language pre-training with vision-only pre-training. This allows us to leverage both image-only and paired image-text 3D datasets, increasing the total amount of data to which our model is exposed. Through these additional inductive biases, paired with best practices of the 3D medical imaging domain, we develop the Comprehensive Language-image Pre-training (COLIPRI) encoder family. Our COLIPRI encoders achieve state-of-the-art performance in report generation, classification probing, and zero-shot classification, and remain competitive for semantic segmentation.
Authors: Jose Cribeiro-Ramallo, Agnideep Aich, Florian Kalinke, Ashit Baran Aich, Zolt\'an Szab\'o
Abstract: Kernel Stein discrepancies (KSDs) have emerged as a powerful tool for quantifying goodness-of-fit over the last decade, featuring numerous successful applications. To the best of our knowledge, all existing KSD estimators with known rate achieve $\sqrt n$-convergence. In this work, we present two complementary results (with different proof strategies), establishing that the minimax lower bound of KSD estimation is $n^{-1/2}$ and settling the optimality of these estimators. Our first result focuses on KSD estimation on $\mathbb R^d$ with the Langevin-Stein operator; our explicit constant for the Gaussian kernel indicates that the difficulty of KSD estimation may increase exponentially with the dimensionality $d$. Our second result settles the minimax lower bound for KSD estimation on general domains.
Authors: Alana Renda, Jillian Ross, Michael Cafarella, Jacob Andreas
Abstract: Real-world settings where language models (LMs) are deployed -- in domains spanning healthcare, finance, and other forms of knowledge work -- require models to grapple with incomplete information and reason under uncertainty. Yet most LM evaluations focus on problems with well-defined answers and success criteria. This gap exists in part because natural problems involving uncertainty are difficult to construct: given that LMs have access to most of the same knowledge as humans, it is non-trivial to design questions for which LMs will struggle to produce correct answers, but which humans can answer reliably. As a result, LM performance on reasoning under uncertainty remains poorly characterized. To address this gap, we introduce OpenEstimate, an extensible, multi-domain benchmark for evaluating LMs on numerical estimation tasks that require models to synthesize significant amounts of background information and express predictions as probabilistic priors. We assess these priors for accuracy and calibration, quantifying their usefulness relative to samples from the true distribution of interest. Across six frontier LMs, we find that LM-elicited priors are often inaccurate and overconfident. Performance improves modestly depending on how uncertainty is elicited from the model, but is largely unaffected by changes in sampling strategy, reasoning effort, or prompt design. The OpenEstimate benchmark thus offers a challenging evaluation for frontier LMs and a platform for developing models that are better at probabilistic estimation and reasoning under uncertainty.
Authors: Issam Seddik, Sami Souihi, Mohamed Tamaazousti, Sara Tucci Piergiovanni
Abstract: As Large Language Models (LLMs) gain traction across critical domains, ensuring secure and trustworthy training processes has become a major concern. Backdoor attacks, where malicious actors inject hidden triggers into training data, are particularly insidious and difficult to detect. Existing post-training verification solutions like Proof-of-Learning are impractical for LLMs due to their requirement for full retraining, lack of robustness against stealthy manipulations, and inability to provide early detection during training. Early detection would significantly reduce computational costs. To address these limitations, we introduce Proof-of-Training Steps, a verification protocol that enables an independent auditor (Alice) to confirm that an LLM developer (Bob) has followed the declared training recipe, including data batches, architecture, and hyperparameters. By analyzing the sensitivity of the LLMs' language modeling head (LM-Head) to input perturbations, our method can expose subtle backdoor injections or deviations in training. Even with backdoor triggers in up to 10 percent of the training data, our protocol significantly reduces the attacker's ability to achieve a high attack success rate (ASR). Our method enables early detection of attacks at the injection step, with verification steps being 3x faster than training steps. Our results highlight the protocol's potential to enhance the accountability and security of LLM development, especially against insider threats.
Authors: Utku Demir, Tugba Erpek, Yalin E. Sagduyu, Sastry Kompella, Mengran Xue
Abstract: In emerging networked systems, mobile edge devices such as ground vehicles and unmanned aerial system (UAS) swarms collectively aggregate vast amounts of data to make machine learning decisions such as threat detection in remote, dynamic, and infrastructure-constrained environments where power and bandwidth are scarce. Federated learning (FL) addresses these constraints and privacy concerns by enabling nodes to share local model weights for deep neural networks instead of raw data, facilitating more reliable decision-making than individual learning. However, conventional FL relies on a central server to coordinate model updates in each learning round, which imposes significant computational burdens on the central node and may not be feasible due to the connectivity constraints. By eliminating dependence on a central server, distributed federated learning (DFL) offers scalability, resilience to node failures, learning robustness, and more effective defense strategies. Despite these advantages, DFL remains vulnerable to increasingly advanced and stealthy cyberattacks. In this paper, we design sophisticated targeted training data poisoning and backdoor (Trojan) attacks, and characterize the emerging vulnerabilities in a vehicular network. We analyze how DFL provides resilience against such attacks compared to individual learning and present effective defense mechanisms to further strengthen DFL against the emerging cyber threats.
Authors: Sarod Yatawatta
Abstract: Direction of arrival (DOA) estimation is mostly performed using specialized arrays that have carefully designed receiver spacing and layouts to match the operating frequency range. In contrast, radio interferometric arrays are designed to optimally sample the Fourier space data for making high quality images of the sky. Therefore, using existing radio interferometric arrays (with arbitrary geometry and wide frequency variation) for DOA estimation is practically infeasible except by using images made by such interferometers. In this paper, we focus on low cost DOA estimation without imaging, using a subset of a radio interferometric array, using a fraction of the data collected by the full array, and, enabling early determination of DOAs. The proposed method is suitable for transient and low duty cycle source detection. Moreover, the proposed method is an ideal follow-up step to online radio frequency interference (RFI) mitigation, enabling the early estimation of the DOA of the detected RFI.
Authors: Ana Lawry Aguila, Dina Zemlyanker, You Cheng, Sudeshna Das, Daniel C. Alexander, Oula Puonti, Annabel Sorby-Adams, W. Taylor Kimberly, Juan Eugenio Iglesias
Abstract: Diffusion models have recently emerged as powerful generative models in medical imaging. However, it remains a major challenge to combine these data-driven models with domain knowledge to guide brain imaging problems. In neuroimaging, Bayesian inverse problems have long provided a successful framework for inference tasks, where incorporating domain knowledge of the imaging process enables robust performance without requiring extensive training data. However, the anatomical modeling component of these approaches typically relies on classical mathematical priors that often fail to capture the complex structure of brain anatomy. In this work, we present the first general-purpose application of diffusion models as priors for solving a wide range of medical imaging inverse problems. Our approach leverages a score-based diffusion prior trained extensively on diverse brain MRI data, paired with flexible forward models that capture common image processing tasks such as super-resolution, bias field correction, inpainting, and combinations thereof. We further demonstrate how our framework can refine outputs from existing deep learning methods to improve anatomical fidelity. Experiments on heterogeneous clinical and research MRI data show that our method achieves state-of-the-art performance producing consistent, high-quality solutions without requiring paired training datasets. These results highlight the potential of diffusion priors as versatile tools for brain MRI analysis.
Authors: Alexander Brady, Tunazzina Islam
Abstract: Social media platforms play a pivotal role in shaping political discourse, but analyzing their vast and rapidly evolving content remains a major challenge. We introduce an end-to-end framework for automatically generating an interpretable topic taxonomy from an unlabeled corpus. By combining unsupervised clustering with prompt-based labeling, our method leverages large language models (LLMs) to iteratively construct a taxonomy without requiring seed sets or domain expertise. We apply this framework to a large corpus of Meta (previously known as Facebook) political ads from the month ahead of the 2024 U.S. Presidential election. Our approach uncovers latent discourse structures, synthesizes semantically rich topic labels, and annotates topics with moral framing dimensions. We show quantitative and qualitative analyses to demonstrate the effectiveness of our framework. Our findings reveal that voting and immigration ads dominate overall spending and impressions, while abortion and election-integrity achieve disproportionate reach. Funding patterns are equally polarized: economic appeals are driven mainly by conservative PACs, abortion messaging splits between pro- and anti-rights coalitions, and crime-and-justice campaigns are fragmented across local committees. The framing of these appeals also diverges--abortion ads emphasize liberty/oppression rhetoric, while economic messaging blends care/harm, fairness/cheating, and liberty/oppression narratives. Topic salience further reveals strong correlations between moral foundations and issues. Demographic targeting also emerges. This work supports scalable, interpretable analysis of political messaging on social media, enabling researchers, policymakers, and the public to better understand emerging narratives, polarization dynamics, and the moral underpinnings of digital political communication.
Authors: Marcus A. Thomas
Abstract: We argue that progress toward AGI is theory limited rather than data or scale limited. Building on the critical rationalism of Popper and Deutsch, we challenge the Platonic Representation Hypothesis. Observationally equivalent worlds can diverge under interventions, so observational adequacy alone cannot guarantee interventional competence. We begin by laying foundations, definitions of knowledge, learning, intelligence, counterfactual competence and AGI, and then analyze the limits of observational learning that motivate an error centric shift. We recast the problem as three questions about how explicit and implicit errors evolve under an agent's actions, which errors are unreachable within a fixed hypothesis space, and how conjecture and criticism expand that space. From these questions we propose Causal Mechanics, a mechanisms first program in which hypothesis space change is a first class operation and probabilistic structure is used when useful rather than presumed. We advance structural principles that make error discovery and correction tractable, including a differential Locality and Autonomy Principle for modular interventions, a gauge invariant form of Independent Causal Mechanisms for separability, and the Compositional Autonomy Principle for analogy preservation, together with actionable diagnostics. The aim is a scaffold for systems that can convert unreachable errors into reachable ones and correct them.
Authors: Zelong Bi, Pierre Lafaye de Micheaux
Abstract: Local principal component analysis (Local PCA) has proven to be an effective tool for estimating the intrinsic dimension of a manifold. More recently, curvature-adjusted PCA (CA-PCA) has improved upon this approach by explicitly accounting for the curvature of the underlying manifold, rather than assuming local flatness. Building on these insights, we propose a general framework for manifold dimension estimation that captures the manifold's local graph structure by integrating PCA with regression-based techniques. Within this framework, we introduce two representative estimators: quadratic embedding (QE) and total least squares (TLS). Experiments on both synthetic and real-world datasets demonstrate that these methods perform competitively with, and often outperform, state-of-the-art alternatives.
Authors: Ahmed Aly (Concordia University), Essam Mansour (Concordia University), Amr Youssef (Concordia University)
Abstract: Advanced Persistent Threats (APTs) are stealthy cyberattacks that often evade detection in system-level audit logs. Provenance graphs model these logs as connected entities and events, revealing relationships that are missed by linear log representations. Existing systems apply anomaly detection to these graphs but often suffer from high false positive rates and coarse-grained alerts. Their reliance on node attributes like file paths or IPs leads to spurious correlations, reducing detection robustness and reliability. To fully understand an attack's progression and impact, security analysts need systems that can generate accurate, human-like narratives of the entire attack. To address these challenges, we introduce OCR-APT, a system for APT detection and reconstruction of human-like attack stories. OCR-APT uses Graph Neural Networks (GNNs) for subgraph anomaly detection, learning behavior patterns around nodes rather than fragile attributes such as file paths or IPs. This approach leads to a more robust anomaly detection. It then iterates over detected subgraphs using Large Language Models (LLMs) to reconstruct multi-stage attack stories. Each stage is validated before proceeding, reducing hallucinations and ensuring an interpretable final report. Our evaluations on the DARPA TC3, OpTC, and NODLINK datasets show that OCR-APT outperforms state-of-the-art systems in both detection accuracy and alert interpretability. Moreover, OCR-APT reconstructs human-like reports that comprehensively capture the attack story.
Authors: Chao Tang, Arwa Dabbech, Adrian Jackson, Yves Wiaux
Abstract: The next-generation radio-interferometric (RI) telescopes require imaging algorithms capable of forming high-resolution high-dynamic-range images from large data volumes spanning wide frequency bands. Recently, AIRI, a plug-and-play (PnP) approach taking the forward-backward algorithmic structure (FB), has demonstrated state-of-the-art performance in monochromatic RI imaging by alternating a data-fidelity step with a regularisation step via learned denoisers. In this work, we introduce HyperAIRI, its hyperspectral extension, underpinned by learned hyperspectral denoisers enforcing a power-law spectral model. For each spectral channel, the HyperAIRI denoiser takes as input its current image estimate, alongside estimates of its two immediate neighbouring channels and the spectral index map, and provides as output its associated denoised image. To ensure convergence of HyperAIRI, the denoisers are trained with a Jacobian regularisation enforcing non-expansiveness. To accommodate varying dynamic ranges, we assemble a shelf of pre-trained denoisers, each tailored to a specific dynamic range. At each HyperAIRI iteration, the spectral channels of the target image cube are updated in parallel using dynamic-range-matched denoisers from the pre-trained shelf. The denoisers are also endowed with a spatial image faceting functionality, enabling scalability to varied image sizes. Additionally, we formally introduce Hyper-uSARA, a variant of the optimisation-based algorithm HyperSARA, promoting joint sparsity across spectral channels via the l2,1-norm, also adopting FB. We evaluate HyperAIRI's performance on simulated and real observations. We showcase its superior performance compared to its optimisation-based counterpart Hyper-uSARA, CLEAN's hyperspectral variant in WSClean, and the monochromatic imaging algorithms AIRI and uSARA.
Authors: Andrew Li, R. Ravi, Karan Singh, Zihong Yi, Weizhong Zhang
Abstract: Motivated by the problem of selling large, proprietary data, we consider an information pricing problem proposed by Bergemann et al. that involves a decision-making buyer and a monopolistic seller. The seller has access to the underlying state of the world that determines the utility of the various actions the buyer may take. Since the buyer gains greater utility through better decisions resulting from more accurate assessments of the state, the seller can therefore promise the buyer supplemental information at a price. To contend with the fact that the seller may not be perfectly informed about the buyer's private preferences (or utility), we frame the problem of designing a data product as one where the seller designs a revenue-maximizing menu of statistical experiments. Prior work by Cai et al. showed that an optimal menu can be found in time polynomial in the state space, whereas we observe that the state space is naturally exponential in the dimension of the data. We propose an algorithm which, given only sampling access to the state space, provably generates a near-optimal menu with a number of samples independent of the state space. We then analyze a special case of high-dimensional Gaussian data, showing that (a) it suffices to consider scalar Gaussian experiments, (b) the optimal menu of such experiments can be found efficiently via a semidefinite program, and (c) full surplus extraction occurs if and only if a natural separation condition holds on the set of potential preferences of the buyer.
Authors: Xiao Sun
Abstract: Automated emotion recognition in real-world workplace settings remains a challenging problem in affective computing due to the scarcity of large-scale, longitudinal datasets collected in naturalistic environments. We present a novel dataset comprising 733,651 facial expression records from 38 employees collected over 30.5 months (November 2021 to May 2024) in an authentic office environment. Each record contains seven emotion probabilities (neutral, happy, sad, surprised, fear, disgusted, angry) derived from deep learning-based facial expression recognition, along with comprehensive metadata including job roles, employment outcomes, and personality traits. The dataset uniquely spans the COVID-19 pandemic period, capturing emotional responses to major societal events including the Shanghai lockdown and policy changes. We provide 32 extended emotional metrics computed using established affective science methods, including valence, arousal, volatility, predictability, inertia, and emotional contagion strength. Technical validation demonstrates high data quality through successful replication of known psychological patterns (weekend effect: +192% valence improvement, p < 0.001; diurnal rhythm validated) and perfect predictive validity for employee turnover (AUC=1.0). Baseline experiments using Random Forest and LSTM models achieve 91.2% accuracy for emotion classification and R2 = 0.84 for valence prediction. This is the largest and longest longitudinal workplace emotion dataset publicly available, enabling research in emotion recognition, affective dynamics modeling, emotional contagion, turnover prediction, and emotion-aware system design.
Authors: Qi Li, Wendong Huang, Qichen Ye, Wutong Xu, Cheems Wang, Rongquan Bai, Wei Yuan, Guan Wang, Chuan Yu, Jian Xu
Abstract: The E-commerce advertising platforms typically sell commercial traffic through either second-price auction (SPA) or first-price auction (FPA). SPA was historically prevalent due to its dominant strategy incentive-compatible (DSIC) for bidders with quasi-linear utilities, especially when budgets are not a binding constraint, while FPA has gained more prominence for offering higher revenue potential to publishers and avoiding the possibility for discriminatory treatment in personalized reserve prices. Meanwhile, on the demand side, advertisers are increasingly adopting platform-wide marketing solutions akin to QuanZhanTui, shifting from spending budgets solely on commercial traffic to bidding on the entire traffic for the purpose of maximizing overall sales. For automated bidding systems, such a trend poses a critical challenge: determining optimal strategies across heterogeneous auction channels to fulfill diverse advertiser objectives, such as maximizing return (MaxReturn) or meeting target return on ad spend (TargetROAS). To overcome this challenge, this work makes two key contributions. First, we derive an efficient solution for optimal bidding under FPA channels, which takes into account the presence of organic traffic - traffic can be won for free. Second, we introduce a marginal cost alignment (MCA) strategy that provably secures bidding efficiency across heterogeneous auction mechanisms. To validate performance of our developed framework, we conduct comprehensive offline experiments on public datasets and large-scale online A/B testing, which demonstrate consistent improvements over existing methods.
Authors: Lina Berrayana, Ahmed Heakl, Muhammad Abdullah Sohail, Thomas Hofmann, Salman Khan, Wei Chen
Abstract: Current autoregressive language models (ARMs) achieve high accuracy but require long token sequences, making them costly. Discrete diffusion language models (DDLMs) enable parallel and flexible generation within a fixed number of steps and have recently emerged for their strong performance in complex reasoning and long-term planning tasks. We present a study exploring hybrid architectures that couple DDLMs with ARMs to assess whether their collaboration can yield complementary benefits. We first examine collaboration in text space, where one model plans the reasoning process and another executes the final answer based on that plan. We then extend this setup to latent-space communication, introducing a learned projector that maps DDLM latents into the ARM's embedding space, potentially bypassing some of the text-generation limitations of diffusion models. We find that shifting DDLM --> ARM communication from text space to latent space yields significant accuracy gains, for example increasing from 27.0% to 54.0% on DART-5 and from 0.0% to 14.0% on AIME24. We also find that combining a DDLM planner with an ARM executor can provide substantial computational savings with little to no impact on accuracy. For example, the latent-space pipeline, using 64 tokens for planning and roughly 5 for execution, surpasses Qwen3.1-7B on DART-5 and AIME, despite Qwen using 44 times more tokens. Overall, our study offers new insights into reasoning with DDLMs and highlights their potential in hybrid architectures.
Authors: Amir Ali Farzin, Yuen-Man Pun, Philipp Braun, Tyler Summers, Iman Shames
Abstract: We consider the minimisation problem of submodular functions and investigate the application of a zeroth-order method to this problem. The method is based on exploiting a Gaussian smoothing random oracle to estimate the smoothed function gradient. We prove the convergence of the algorithm to a global $\epsilon$-approximate solution in the offline case and show that the algorithm is Hannan-consistent in the online case with respect to static regret. Moreover, we show that the algorithm achieves $O(\sqrt{NP_N^\ast})$ dynamic regret, where $N$ is the number of iterations and $P_N^\ast$ is the path length. The complexity analysis and hyperparameter selection are presented for all the cases. The theoretical results are illustrated via numerical examples.
Authors: Liner Xiang, Jiayi Wang, Hengrui Cai
Abstract: Contextual bandits, which leverage the baseline features of sequentially arriving individuals to optimize cumulative rewards while balancing exploration and exploitation, are critical for online decision-making. Existing approaches typically assume no interference, where each individual's action affects only their own reward. Yet, such an assumption can be violated in many practical scenarios, and the oversight of interference can lead to short-sighted policies that focus solely on maximizing the immediate outcomes for individuals, which further results in suboptimal decisions and potentially increased regret over time. To address this significant gap, we introduce the foresighted online policy with interference (FRONT) that innovatively considers the long-term impact of the current decision on subsequent decisions and rewards. The proposed FRONT method employs a sequence of exploratory and exploitative strategies to manage the intricacies of interference, ensuring robust parameter inference and regret minimization. Theoretically, we establish a tail bound for the online estimator and derive the asymptotic distribution of the parameters of interest under suitable conditions on the interference network. We further show that FRONT attains sublinear regret under two distinct definitions, capturing both the immediate and consequential impacts of decisions, and we establish these results with and without statistical inference. The effectiveness of FRONT is further demonstrated through extensive simulations and a real-world application to urban hotel profits.
Authors: Nishad Kulkarni, Krithika Iyer, Austin Tapp, Abhijeet Parida, Daniel Capell\'an-Mart\'in, Zhifan Jiang, Mar\'ia J. Ledesma-Carbayo, Syed Muhammad Anwar, Marius George Linguraru
Abstract: Magnetic Resonance Imaging (MRI) is the primary imaging modality used in the diagnosis, assessment, and treatment planning for brain pathologies. However, most automated MRI analysis tools, such as segmentation and registration pipelines, are optimized for healthy anatomies and often fail when confronted with large lesions such as tumors. To overcome this, image inpainting techniques aim to locally synthesize healthy brain tissues in tumor regions, enabling the reliable application of general-purpose tools. In this work, we systematically evaluate state-of-the-art inpainting models and observe a saturation in their standalone performance. In response, we introduce a methodology combining model ensembling with efficient post-processing strategies such as median filtering, histogram matching, and pixel averaging. Further anatomical refinement is achieved via a lightweight U-Net enhancement stage. Comprehensive evaluation demonstrates that our proposed pipeline improves the anatomical plausibility and visual fidelity of inpainted regions, yielding higher accuracy and more robust outcomes than individual baseline models. By combining established models with targeted post-processing, we achieve improved and more accessible inpainting outcomes, supporting broader clinical deployment and sustainable, resource-conscious research. Our 2025 BraTS inpainting docker is available at https://hub.docker.com/layers/aparida12/brats2025/inpt.
URLs: https://hub.docker.com/layers/aparida12/brats2025/inpt.
Authors: Yiming Lin, Shang Wang, Junkai Zhou, Qiufeng Wang, Xiao-Bo Jin, Kaizhu Huang
Abstract: Single Positive Multi-Label Learning (SPMLL) addresses the challenging scenario where each training sample is annotated with only one positive label despite potentially belonging to multiple categories, making it difficult to capture complex label relationships and hierarchical structures. While existing methods implicitly model label relationships through distance-based similarity, lacking explicit geometric definitions for different relationship types. To address these limitations, we propose the first hyperbolic classification framework for SPMLL that represents each label as a hyperbolic ball rather than a point or vector, enabling rich inter-label relationship modeling through geometric ball interactions. Our ball-based approach naturally captures multiple relationship types simultaneously: inclusion for hierarchical structures, overlap for co-occurrence patterns, and separation for semantic independence. Further, we introduce two key component innovations: a temperature-adaptive hyperbolic ball classifier and a physics-inspired double-well regularization that guides balls toward meaningful configurations. To validate our approach, extensive experiments on four benchmark datasets (MS-COCO, PASCAL VOC, NUS-WIDE, CUB-200-2011) demonstrate competitive performance with superior interpretability compared to existing methods. Furthermore, statistical analysis reveals strong correlation between learned embeddings and real-world co-occurrence patterns, establishing hyperbolic geometry as a more robust paradigm for structured classification under incomplete supervision.
Authors: Fei Wang, Li Shen, Liang Ding, Chao Xue, Ye Liu, Changxing Ding
Abstract: Large Language Models excel at natural language processing tasks, but their massive size leads to high computational and storage demands. Recent works have sought to reduce their model size through layer-wise structured pruning. However, they tend to ignore retaining the capabilities in the pruned part. In this work, we re-examine structured pruning paradigms and uncover several key limitations: 1) notable performance degradation due to direct layer removal, 2) incompetent linear weight layer aggregation, and 3) the lack of effective post-training recovery mechanisms. To address these limitations, we propose CoMe, including a progressive layer pruning framework with a Concatenation-based Merging technology and a hierarchical distillation post-training process. Specifically, we introduce a channel sensitivity metric that utilizes activation intensity and weight norms for fine-grained channel selection. Subsequently, we employ a concatenation-based layer merging method to fuse the most critical channels across adjacent layers, enabling progressive model size reduction. Finally, we propose a hierarchical distillation protocol that leverages the correspondences between the original and pruned model layers established during pruning, thereby enabling efficient knowledge transfer. Experiments on seven benchmarks show that CoMe achieves state-of-the-art performance; when pruning 30% of LLaMA-2-7b's parameters, the pruned model retains 83% of its original average accuracy. Our code is available at https://github.com/MPI-Lab/CoMe.
Authors: Yeichan Kim, Ilmun Kim, Seyoung Park
Abstract: Transfer learning is a key component of modern machine learning, enhancing the performance of target tasks by leveraging diverse data sources. Simultaneously, overparameterized models such as the minimum-$\ell_2$-norm interpolator (MNI) in high-dimensional linear regression have garnered significant attention for their remarkable generalization capabilities, a property known as benign overfitting. Despite their individual importance, the intersection of transfer learning and MNI remains largely unexplored. Our research bridges this gap by proposing a novel two-step Transfer MNI approach and analyzing its trade-offs. We characterize its non-asymptotic excess risk and identify conditions under which it outperforms the target-only MNI. Our analysis reveals free-lunch covariate shift regimes, where leveraging heterogeneous data yields the benefit of knowledge transfer at limited cost. To operationalize our findings, we develop a data-driven procedure to detect informative sources and introduce an ensemble method incorporating multiple informative Transfer MNIs. Finite-sample experiments demonstrate the robustness of our methods to model and data heterogeneity, confirming their advantage.
Authors: Ritik Sareen, Akram Youssry, Alberto Peruzzo
Abstract: State preparation is a cornerstone of quantum technologies, underpinning applications in computation, communication, and sensing. Its importance becomes even more pronounced in non-Markovian open quantum systems, where environmental memory and model uncertainties pose significant challenges to achieving high-fidelity control. Invariant-based inverse engineering provides a principled framework for synthesizing analytic control fields, yet existing parameterizations often lead to experimentally infeasible, singular pulses and are limited to simplified noise models such as those of Lindblad form. Here, we introduce a generalized invariant-based protocol for single-qubit state preparation under arbitrary noise conditions. The control proceeds in two-stages: first, we construct a family of bounded pulses that achieve perfect state preparation in a closed system; second, we identify the optimal member of this family that minimizes the effect of noise. The framework accommodates both (i) characterized noise, enabling noise-aware control synthesis, and (ii) uncharacterized noise, where a noise-agnostic variant preserves robustness without requiring a master-equation description. Numerical simulations demonstrate high-fidelity state preparation across diverse targets while producing smooth, hardware-feasible control fields. This singularity-free framework extends invariant-based control to realistic open-system regimes, providing a versatile route toward robust quantum state engineering on NISQ hardware and other platforms exhibiting non-Markovian dynamics.
Authors: Zixun Wang, Ben Dai
Abstract: Semantic segmentation labels each pixel in an image with its corresponding class, and is typically evaluated using the Intersection over Union (IoU) and Dice metrics to quantify the overlap between predicted and ground-truth segmentation masks. In the literature, most existing methods estimate pixel-wise class probabilities, then apply argmax or thresholding to obtain the final prediction. These methods have been shown to generally lead to inconsistent or suboptimal results, as they do not directly maximize segmentation metrics. To address this issue, a novel consistent segmentation framework, RankSEG, has been proposed, which includes RankDice and RankIoU specifically designed to optimize the Dice and IoU metrics, respectively. Although RankSEG almost guarantees improved performance, it suffers from two major drawbacks. First, it is its computational expense-RankDice has a complexity of O(d log d) with a substantial constant factor (where d represents the number of pixels), while RankIoU exhibits even higher complexity O(d^2), thus limiting its practical application. For instance, in LiTS, prediction with RankSEG takes 16.33 seconds compared to just 0.01 seconds with the argmax rule. Second, RankSEG is only applicable to overlapping segmentation settings, where multiple classes can occupy the same pixel, which contrasts with standard benchmarks that typically assume non-overlapping segmentation. In this paper, we overcome these two drawbacks via a reciprocal moment approximation (RMA) of RankSEG with the following contributions: (i) we improve RankSEG using RMA, namely RankSEG-RMA, reduces the complexity of both algorithms to O(d) while maintaining comparable performance; (ii) inspired by RMA, we develop a pixel-wise score function that allows efficient implementation for non-overlapping segmentation settings.
Authors: Dechen Zhang, Zhenmei Shi, Yi Zhang, Yingyu Liang, Difan Zou
Abstract: Kernel ridge regression (KRR) is a foundational tool in machine learning, with recent work emphasizing its connections to neural networks. However, existing theory primarily addresses the i.i.d. setting, while real-world data often exhibits structured dependencies - particularly in applications like denoising score learning where multiple noisy observations derive from shared underlying signals. We present the first systematic study of KRR generalization for non-i.i.d. data with signal-noise causal structure, where observations represent different noisy views of common signals. By developing a novel blockwise decomposition method that enables precise concentration analysis for dependent data, we derive excess risk bounds for KRR that explicitly depend on: (1) the kernel spectrum, (2) causal structure parameters, and (3) sampling mechanisms (including relative sample sizes for signals and noises). We further apply our results to denoising score learning, establishing generalization guarantees and providing principled guidance for sampling noisy data points. This work advances KRR theory while providing practical tools for analyzing dependent data in modern machine learning applications.
Authors: Maonan Wang, Yirong Chen, Yuxin Cai, Aoyu Pang, Yuejiao Xie, Zian Ma, Chengcheng Xu, Kemou Jiang, Ding Wang, Laurent Roullet, Chung Shue Chen, Zhiyong Cui, Yuheng Kan, Michael Lepech, Man-On Pun
Abstract: Air-ground collaborative intelligence is becoming a key approach for next-generation urban intelligent transportation management, where aerial and ground systems work together on perception, communication, and decision-making. However, the lack of a unified multi-modal simulation environment has limited progress in studying cross-domain perception, coordination under communication constraints, and joint decision optimization. To address this gap, we present TranSimHub, a unified simulation platform for air-ground collaborative intelligence. TranSimHub offers synchronized multi-view rendering across RGB, depth, and semantic segmentation modalities, ensuring consistent perception between aerial and ground viewpoints. It also supports information exchange between the two domains and includes a causal scene editor that enables controllable scenario creation and counterfactual analysis under diverse conditions such as different weather, emergency events, and dynamic obstacles. We release TranSimHub as an open-source platform that supports end-to-end research on perception, fusion, and control across realistic air and ground traffic scenes. Our code is available at https://github.com/Traffic-Alpha/TranSimHub.
Authors: Zezhong Tan, Hang Gao, Xinhong Ma, Feng Zhang, Ziqiang Dong
Abstract: Recent Large Reasoning Models (LRMs) have achieved remarkable performance in solving complex problems via supervised fine-tuning (SFT) and reinforcement learning (RL). Although existing RL algorithms significantly enhance model accuracy, they still suffer from excessively lengthy responses and overthinking issues, resulting in increased inference latency and computational consumption, especially for simple tasks that require minimal reasoning. To address this, we propose a novel RL framework, DEPO, to reduce inefficient reasoning for models. Our method mainly consists of three core components: (1) an innovative advantage decoupled algorithm to guide model reduction of inefficient tokens; (2) a difficulty-aware length penalty to lower the overall length of model responses; (3) an advantage clipping method to prevent bias in policy optimization. In our experiments, applied to DeepSeek-Distill-Qwen-7B and DeepSeek-Distill-Qwen-1.5B as base models, DEPO achieves a significant reduction in sequence length by 39% and reduces excessive reasoning paths in inefficient tokens, while outperforming the base model in overall accuracy.
Authors: Tengjie Zheng, Jilan Mei, Di Wu, Lin Cheng, Shengping Gong
Abstract: Accurate learning of system dynamics is becoming increasingly crucial for advanced control and decision-making in engineering. However, real-world systems often exhibit multiple channels and highly nonlinear transition dynamics, challenging traditional modeling methods. To enable online learning for these systems, this paper formulates the system as Gaussian process state-space models (GPSSMs) and develops a recursive learning method. The main contributions are threefold. First, a heterogeneous multi-output kernel is designed, allowing each output dimension to adopt distinct kernel types, hyperparameters, and input variables, improving expressiveness in multi-dimensional dynamics learning. Second, an inducing-point management algorithm enhances computational efficiency through independent selection and pruning for each output dimension. Third, a unified recursive inference framework for GPSSMs is derived, supporting general moment matching approaches, including the extended Kalman filter (EKF), unscented Kalman filter (UKF), and assumed density filtering (ADF), enabling accurate learning under strong nonlinearity and significant noise. Experiments on synthetic and real-world datasets show that the proposed method matches the accuracy of SOTA offline GPSSMs with only 1/100 of the runtime, and surpasses SOTA online GPSSMs by around 70% in accuracy under heavy noise while using only 1/20 of the runtime.
Authors: Peng Ren, Hai Yang
Abstract: Generating long and stylized human motions in real time is critical for applications that demand continuous and responsive character control. Despite its importance, existing streaming approaches often operate directly in the raw motion space, leading to substantial computational overhead and making it difficult to maintain temporal stability. In contrast, latent-space VAE-Diffusion-based frameworks alleviate these issues and achieve high-quality stylization, but they are generally confined to offline processing. To bridge this gap, LILAC (Long-sequence Incremental Low-latency Arbitrary Motion Stylization via Streaming VAE-Diffusion with Causal Decoding) builds upon a recent high-performing offline framework for arbitrary motion stylization and extends it to an online setting through a latent-space streaming architecture with a sliding-window causal design and the injection of decoded motion features to ensure smooth motion transitions. This architecture enables long-sequence real-time arbitrary stylization without relying on future frames or modifying the diffusion model architecture, achieving a favorable balance between stylization quality and responsiveness as demonstrated by experiments on benchmark datasets. Supplementary video and examples are available at the project page: https://pren1.github.io/lilac/
Authors: Lin Wang
Abstract: Open world Machine Learning (OWML) aims to develop intelligent systems capable of recognizing known categories, rejecting unknown samples, and continually learning from novel information. Despite significant progress in open set recognition, novelty detection, and continual learning, the field still lacks a unified theoretical foundation that can quantify uncertainty, characterize information transfer, and explain learning adaptability in dynamic, nonstationary environments. This paper presents a comprehensive review of information theoretic approaches in open world machine learning, emphasizing how core concepts such as entropy, mutual information, and Kullback Leibler divergence provide a mathematical language for describing knowledge acquisition, uncertainty suppression, and risk control under open world conditions. We synthesize recent studies into three major research axes: information theoretic open set recognition enabling safe rejection of unknowns, information driven novelty discovery guiding new concept formation, and information retentive continual learning ensuring stable long term adaptation. Furthermore, we discuss theoretical connections between information theory and provable learning frameworks, including PAC Bayes bounds, open-space risk theory, and causal information flow, to establish a pathway toward provable and trustworthy open world intelligence. Finally, the review identifies key open problems and future research directions, such as the quantification of information risk, development of dynamic mutual information bounds, multimodal information fusion, and integration of information theory with causal reasoning and world model learning.
Authors: Huan Chen, Ting Han, Siyu Chen, Zhihao Guo, Yiping Chen, Meiliu Wu
Abstract: Street-view imagery (SVI) offers a fine-grained lens on traffic risk, yet two fundamental challenges persist: (1) how to construct street-level indicators that capture accident-related features, and (2) how to quantify their causal impacts across different accident types. To address these challenges, we propose Semantic4Safety, a framework that applies zero-shot semantic segmentation to SVIs to derive 11 interpretable streetscape indicators, and integrates road type as contextual information to analyze approximately 30,000 accident records in Austin. Specifically, we train an eXtreme Gradient Boosting (XGBoost) multi-class classifier and use Shapley Additive Explanations (SHAP) to interpret both global and local feature contributions, and then apply Generalized Propensity Score (GPS) weighting and Average Treatment Effect (ATE) estimation to control confounding and quantify causal effects. Results uncover heterogeneous, accident-type-specific causal patterns: features capturing scene complexity, exposure, and roadway geometry dominate predictive power; larger drivable area and emergency space reduce risk, whereas excessive visual openness can increase it. By bridging predictive modeling with causal inference, Semantic4Safety supports targeted interventions and high-risk corridor diagnosis, offering a scalable, data-informed tool for urban road safety planning.
Authors: Luo Long, Coralia Cartis, Paz Fink Shustin
Abstract: Bayesian optimisation (BO) is a standard approach for sample-efficient global optimisation of expensive black-box functions, yet its scalability to high dimensions remains challenging. Here, we investigate nonlinear dimensionality reduction techniques that reduce the problem to a sequence of low-dimensional Latent-Space BO (LSBO). While early LSBO methods used (linear) random projections (Wang et al., 2013), building on Grosnit et al. (2021), we employ Variational Autoencoders (VAEs) for LSBO, focusing on deep metric loss for structured latent manifolds and VAE retraining to adapt the encoder-decoder to newly sampled regions. We propose some changes in their implementation, originally designed for tasks such as molecule generation, and reformulate the algorithm for broader optimisation purposes. We then couple LSBO with Sequential Domain Reduction (SDR) directly in the latent space (SDR-LSBO), yielding an algorithm that narrows the latent search domains as evidence accumulates. Implemented in a GPU-accelerated BoTorch stack with Matern-5/2 Gaussian process surrogates, our numerical results show improved optimisation quality across benchmark tasks and that structured latent manifolds improve BO performance. Additionally, we compare random embeddings and VAEs as two mechanisms for dimensionality reduction, showing that the latter outperforms the former. To the best of our knowledge, this is the first study to combine SDR with VAE-based LSBO, and our analysis clarifies design choices for metric shaping and retraining that are critical for scalable latent space BO. For reproducibility, our source code is available at https://github.com/L-Lok/Nonlinear-Dimensionality-Reduction-Techniques-for-Bayesian-Optimization.git.
Authors: Gabriele Visentin, Patrick Cheridito
Abstract: In this paper, we show that interventionally robust optimization problems in causal models are continuous under the $G$-causal Wasserstein distance, but may be discontinuous under the standard Wasserstein distance. This highlights the importance of using generative models that respect the causal structure when augmenting data for such tasks. To this end, we propose a new normalizing flow architecture that satisfies a universal approximation property for causal structural models and can be efficiently trained to minimize the $G$-causal Wasserstein distance. Empirically, we demonstrate that our model outperforms standard (non-causal) generative models in data augmentation for causal regression and mean-variance portfolio optimization in causal factor models.
Authors: Samuel Girard, Aur\'elien Bibaut, Houssam Zenati
Abstract: Adaptive experiments produce dependent data that break i.i.d. assumptions that underlie classical concentration bounds and invalidate standard learning guarantees. In this paper, we develop a self-normalized maximal inequality for martingale empirical processes. Building on this, we first propose an adaptive sample-variance penalization procedure which balances empirical loss and sample variance, valid for general dependent data. Next, this allows us to derive a new variance-regularized pessimistic off-policy learning objective, for which we establish excess-risk guarantees. Subsequently, we show that, when combined with sequential updates and under standard complexity and margin conditions, the resulting estimator achieves fast convergence rates in both parametric and nonparametric regimes, improving over the usual $1/\sqrt{n}$ baseline. We complement our theoretical findings with numerical simulations that illustrate the practical gains of our approach.
Authors: Manit Mishra
Abstract: Purpose: The purpose of this study is to map the body of scholarly literature at the intersection of artificial intelligence (AI), analytics and sports and thereafter, leverage the insights generated to chart guideposts for future research. Design/methodology/approach: The study carries out systematic literature review (SLR). Preferred Reporting Items for Systematic Reviews and Meta-Analysis (PRISMA) protocol is leveraged to identify 204 journal articles pertaining to utilization of AI and analytics in sports published during 2002 to 2024. We follow it up with extraction of the latent topics from sampled articles by leveraging the topic modelling technique of BERTopic. Findings: The study identifies the following as predominant areas of extant research on usage of AI and analytics in sports: performance modelling, physical and mental health, social media sentiment analysis, and tactical tracking. Each extracted topic is further examined in terms of its relative prominence, representative studies, and key term associations. Drawing on these insights, the study delineates promising avenues for future inquiry. Research limitations/implications: The study offers insights to academicians and sports administrators on transformational impact of AI and analytics in sports. Originality/value: The study introduces BERTopic as a novel approach for extracting latent structures in sports research, thereby advancing both scholarly understanding and the methodological toolkit of the field.
Authors: Yao Huang, Yitong Sun, Yichi Zhang, Ruochen Zhang, Yinpeng Dong, Xingxing Wei
Abstract: Despite the remarkable advances of Large Language Models (LLMs) across diverse cognitive tasks, the rapid enhancement of these capabilities also introduces emergent deceptive behaviors that may induce severe risks in high-stakes deployments. More critically, the characterization of deception across realistic real-world scenarios remains underexplored. To bridge this gap, we establish DeceptionBench, the first benchmark that systematically evaluates how deceptive tendencies manifest across different societal domains, what their intrinsic behavioral patterns are, and how extrinsic factors affect them. Specifically, on the static count, the benchmark encompasses 150 meticulously designed scenarios in five domains, i.e., Economy, Healthcare, Education, Social Interaction, and Entertainment, with over 1,000 samples, providing sufficient empirical foundations for deception analysis. On the intrinsic dimension, we explore whether models exhibit self-interested egoistic tendencies or sycophantic behaviors that prioritize user appeasement. On the extrinsic dimension, we investigate how contextual factors modulate deceptive outputs under neutral conditions, reward-based incentivization, and coercive pressures. Moreover, we incorporate sustained multi-turn interaction loops to construct a more realistic simulation of real-world feedback dynamics. Extensive experiments across LLMs and Large Reasoning Models (LRMs) reveal critical vulnerabilities, particularly amplified deception under reinforcement dynamics, demonstrating that current models lack robust resistance to manipulative contextual cues and the urgent need for advanced safeguards against various deception behaviors. Code and resources are publicly available at https://github.com/Aries-iai/DeceptionBench.
Authors: Ignacio Serna
Abstract: Modern face recognition models achieve high overall accuracy but continue to exhibit systematic biases that disproportionately affect certain subpopulations. Conventional bias evaluation frameworks rely on labeled attributes to form subpopulations, which are expensive to obtain and limited to predefined categories. We introduce Latent Feature Alignment (LFA), an attribute-label-free algorithm that uses latent directions to identify subpopulations. This yields two main benefits over standard clustering: (i) semantically coherent grouping, where faces sharing common attributes are grouped together more reliably than by proximity-based methods, and (ii) discovery of interpretable directions, which correspond to semantic attributes such as age, ethnicity, or attire. Across four state-of-the-art recognition models (ArcFace, CosFace, ElasticFace, PartialFC) and two benchmarks (RFW, CelebA), LFA consistently outperforms k-means and nearest-neighbor search in intra-group semantic coherence, while uncovering interpretable latent directions aligned with demographic and contextual attributes. These results position LFA as a practical method for representation auditing of face recognition models, enabling practitioners to identify and interpret biased subpopulations without predefined attribute annotations.
Authors: Zehao Ni, Yonghao He, Lingfeng Qian, Jilei Mao, Fa Fu, Wei Sui, Hu Su, Junran Peng, Zhipeng Wang, Bin He
Abstract: In the context of imitation learning, visuomotor-based diffusion policy learning is one of the main directions in robotic manipulation. Most of these approaches rely on point clouds as observation inputs and construct scene representations through point clouds feature learning, which enables them to achieve remarkable accuracy. However, the existing literature lacks an in-depth exploration of vision-only solutions that have significant potential. In this paper, we propose a Vision-Only and single-view Diffusion Policy learning method (VO-DP) that leverages pretrained visual foundation models to achieve effective fusion of semantic and geometric features. We utilize intermediate features from VGGT incorporating semantic features from DINOv2 and geometric features from Alternating Attention blocks. Features are fused via cross-attention and spatially compressed with a CNN to form the input to the policy head. Extensive experiments demonstrate that VO-DP not only outperforms the vision-only baseline DP significantly but also exhibits distinct performance trends against the point cloud-based method DP3: in simulation tasks, VO-DP achieves an average success rate of 64.6% on par with DP3 64.0% and far higher than DP 34.8%, while in real-world tasks, it reaches 87.9%, outperforming both DP3 67.5% and DP 11.2% by a notable margin. Further robustness evaluations confirm that VO-DP remains highly stable under varying conditions including color, size, background, and lighting. Lastly, we open-source a training library for robotic manipulation. Built on Accelerate, this library supports multi-machine and multi-GPU parallel training, as well as mixed precision training. It is compatible with visuomotor policies such as DP, DP3 and VO-DP, and also supports the RoboTwin simulator.
Authors: Ivan Kartashov, Mariia Pushkareva, Iakov Karandashev
Abstract: This paper introduces SpikeFit, a novel training method for Spiking Neural Networks (SNNs) that enables efficient inference on neuromorphic hardware, considering all its stringent requirements: the number of neurons and synapses that can fit on a single device, and lower bit-width representations (e.g., 4-bit, 8-bit). Unlike conventional compressing approaches that address only a subset of these requirements (limited numerical precision and limited number of neurons in the network), SpikeFit treats the allowed weights' discrete values themselves as learnable parameters co-optimized with the model, allowing for optimal Clusterization-Aware Training (CAT) of the model's weights at low precision (2-, 4-, or 8-bit) which results in higher network compression efficiency, as well as limiting the number of unique synaptic connections to a value required by neuromorphic processor. This joint optimization allows SpikeFit to find a discrete weight set aligned with hardware constraints, enabling the most complete deployment across a broader range of neuromorphic processors than existing methods of SNN compression support. Moreover, SpikeFit introduces a new hardware-friendly Fisher Spike Contribution (FSC) pruning method showing the state-of-the-art performance. We demonstrate that for spiking neural networks constrained to only four unique synaptic weight values (M = 4), our SpikeFit method not only outperforms state-of-the-art SNNs compression methods and conventional baselines combining extreme quantization schemes and clustering algorithms, but also meets a wider range of neuromorphic hardware requirements and provides the lowest energy use in experiments.
Authors: Usman Ali, Ali Zia, Waqas Ali, Umer Ramzan, Abdul Rehman, Muhammad Tayyab Chaudhry, Wei Xiang
Abstract: Reliable induction motor (IM) fault diagnosis is vital for industrial safety and operational continuity, mitigating costly unplanned downtime. Conventional approaches often struggle to capture complex multimodal signal relationships, are constrained to unimodal data or single fault types, and exhibit performance degradation under noisy or cross-domain conditions. This paper proposes the Multimodal Hypergraph Contrastive Attention Network (MM-HCAN), a unified framework for robust fault diagnosis. To the best of our knowledge, MM-HCAN is the first to integrate contrastive learning within a hypergraph topology specifically designed for multimodal sensor fusion, enabling the joint modelling of intra- and inter-modal dependencies and enhancing generalisation beyond Euclidean embedding spaces. The model facilitates simultaneous diagnosis of bearing, stator, and rotor faults, addressing the engineering need for consolidated di- agnostic capabilities. Evaluated on three real-world benchmarks, MM-HCAN achieves up to 99.82% accuracy with strong cross-domain generalisation and resilience to noise, demonstrating its suitability for real-world deployment. An ablation study validates the contribution of each component. MM-HCAN provides a scalable and robust solution for comprehensive multi-fault diagnosis, supporting predictive maintenance and extended asset longevity in industrial environments.
Authors: Sushil Bohara, Amedeo Roberto Esposito
Abstract: Variational Inference (VI) provides a scalable framework for Bayesian inference by optimizing the Evidence Lower Bound (ELBO), but convergence analysis remains challenging due to the objective's non-convexity and non-smoothness in Euclidean space. We establish a novel theoretical framework for analyzing VI convergence by exploiting the exponential family structure of distributions. We express negative ELBO as a Bregman divergence with respect to the log-partition function, enabling a geometric analysis of the optimization landscape. We show that this Bregman representation admits a weak monotonicity property that, while weaker than convexity, provides sufficient structure for rigorous convergence analysis. By deriving bounds on the objective function along rays in parameter space, we establish properties governed by the spectral characteristics of the Fisher information matrix. Under this geometric framework, we prove non-asymptotic convergence rates for gradient descent algorithms with both constant and diminishing step sizes.
Authors: Vihari Piratla, Purvam Jain, Darshan Singh, Partha Talukdar, Trevor Cohn
Abstract: Any piece of knowledge is usually expressed in one or a handful of natural languages on the web or in any large corpus. Large Language Models (LLMs) act as a bridge by acquiring knowledge from a source language and making it accessible when queried from target languages. Prior research has pointed to a cross-lingual gap, viz., a drop in accuracy when the knowledge is queried in a target language compared to when the query is in the source language. Existing research has rationalized divergence in latent representations in source and target languages as the source of cross-lingual gap. In this work, we take an alternative view and hypothesize that the variance of responses in the target language is the main cause of this gap. For the first time, we formalize the cross-lingual gap in terms of bias-variance decomposition. We present extensive experimental evidence which support proposed formulation and hypothesis. We then reinforce our hypothesis through multiple inference-time interventions that control the variance and reduce the cross-lingual gap. We demonstrate a simple prompt instruction to reduce the response variance, which improved target accuracy by 20-25% across different models.
Authors: Pierre Glaser, Steffanie Paul, Alissa M. Hummer, Charlotte M. Deane, Debora S. Marks, Alan N. Amin
Abstract: We propose a set of kernel-based tools to evaluate the designs and tune the hyperparameters of conditional sequence models, with a focus on problems in computational biology. The backbone of our tools is a new measure of discrepancy between the true conditional distribution and the model's estimate, called the Augmented Conditional Maximum Mean Discrepancy (ACMMD). Provided that the model can be sampled from, the ACMMD can be estimated unbiasedly from data to quantify absolute model fit, integrated within hypothesis tests, and used to evaluate model reliability. We demonstrate the utility of our approach by analyzing a popular protein design model, ProteinMPNN. We are able to reject the hypothesis that ProteinMPNN fits its data for various protein families, and tune the model's temperature hyperparameter to achieve a better fit.
Authors: El Mahdi Chayti, Taha El Bakkali El Kadi, Omar Saadi, Martin Jaggi
Abstract: We revisit random search for stochastic optimization, where only noisy function evaluations are available. We show that the method works under weaker smoothness assumptions than previously considered, and that stronger assumptions enable improved guarantees. In the finite-sum setting, we design a variance-reduced variant that leverages multiple samples to accelerate convergence. Our analysis relies on a simple translation invariance property, which provides a principled way to balance noise and reduce variance.
Authors: Ed Li, Junyu Ren, Xintian Pan, Cat Yan, Chuanhao Li, Dirk Bergemann, Zhuoran Yang
Abstract: The automation of scientific discovery represents a critical milestone in Artificial Intelligence (AI) research. However, existing agentic systems for science suffer from two fundamental limitations: rigid, pre-programmed workflows that cannot adapt to intermediate findings, and inadequate context management that hinders long-horizon research. We present \texttt{freephdlabor}, an open-source multiagent framework featuring \textit{fully dynamic workflows} determined by real-time agent reasoning and a \coloremph{\textit{modular architecture}} enabling seamless customization -- users can modify, add, or remove agents to address domain-specific requirements. The framework provides comprehensive infrastructure including \textit{automatic context compaction}, \textit{workspace-based communication} to prevent information degradation, \textit{memory persistence} across sessions, and \textit{non-blocking human intervention} mechanisms. These features collectively transform automated research from isolated, single-run attempts into \textit{continual research programs} that build systematically on prior explorations and incorporate human feedback. By providing both the architectural principles and practical implementation for building customizable co-scientist systems, this work aims to facilitate broader adoption of automated research across scientific domains, enabling practitioners to deploy interactive multiagent systems that autonomously conduct end-to-end research -- from ideation through experimentation to publication-ready manuscripts.
Authors: Ahmad Raeisi, Mahdi Dolati, Sina Darabi, Sadegh Talebi, Patrick Eugster, Ahmad Khonsari
Abstract: The growing demand for computational resources in machine learning has made efficient resource allocation a critical challenge, especially in heterogeneous hardware clusters where devices vary in capability, age, and energy efficiency. Upgrading to the latest hardware is often infeasible, making sustainable use of existing, mixed-generation resources essential. In this paper, we propose a learning-based architecture for managing machine learning workloads in heterogeneous clusters. The system operates online, allocating resources to incoming training or inference requests while minimizing energy consumption and meeting performance requirements. It uses two neural networks: the first provides initial estimates of how well a new model will utilize different hardware types and how it will affect co-located models. An optimizer then allocates resources based on these estimates. After deployment, the system monitors real performance and uses this data to refine its predictions via a second neural network. This updated model improves estimates not only for the current hardware but also for hardware not initially allocated and for co-location scenarios not yet observed. The result is an adaptive, iterative approach that learns over time to make more effective resource allocation decisions in heterogeneous deep learning clusters.
Authors: Lucas Amoudruz, Sergey Litvinov, Costas Papadimitriou, Petros Koumoutsakos
Abstract: Inverse problems are crucial for many applications in science, engineering and medicine that involve data assimilation, design, and imaging. Their solution infers the parameters or latent states of a complex system from noisy data and partially observable processes. When measurements are an incomplete or indirect view of the system, additional knowledge is required to accurately solve the inverse problem. Adopting a physical model of the system in the form of partial differential equations (PDEs) is a potent method to close this gap. In particular, the method of optimizing a discrete loss (ODIL) has shown great potential in terms of robustness and computational cost. In this work, we introduce B-ODIL, a Bayesian extension of ODIL, that integrates the PDE loss of ODIL as prior knowledge and combines it with a likelihood describing the data. B-ODIL employs a Bayesian formulation of PDE-based inverse problems to infer solutions with quantified uncertainties. We demonstrate the capabilities of B-ODIL in a series of synthetic benchmarks involving PDEs in one, two, and three dimensions. We showcase the application of B-ODIL in estimating tumor concentration and its uncertainty in a patient's brain from MRI scans using a three-dimensional tumor growth model.
Authors: Veranika Boukun, J\"org L\"ucke
Abstract: Variational autoencoders (VAEs) are a leading approach to address the problem of learning disentangled representations. Typically a single VAE is used and disentangled representations are sought in its continuous latent space. Here we explore a different approach by using discrete latents to combine VAE-representations of individual sources. The combination is done based on an explicit model for source combination, and we here use a linear combination model which is well suited, e.g., for acoustic data. We formally define such a multi-stream VAE (MS-VAE) approach, derive its inference and learning equations, and we numerically investigate its principled functionality. The MS-VAE is domain-agnostic, and we here explore its ability to separate sources into different streams using superimposed hand-written digits, and mixed acoustic sources in a speaker diarization task. We observe a clear separation of digits, and on speaker diarization we observe an especially low rate of missed speakers. Numerical experiments further highlight the flexibility of the approach across varying amounts of supervision and training data.
Authors: Tian Guo, Emmanuel Hauptmann
Abstract: In quantitative investing, return prediction supports various tasks, including stock selection, portfolio optimization, and risk management. Quantitative factors, such as valuation, quality, and growth, capture various characteristics of stocks. Unstructured financial data, like news and transcripts, has attracted growing attention, driven by recent advances in large language models (LLMs). This paper examines effective methods for leveraging multimodal factors and newsflow in return prediction and stock selection. First, we introduce a fusion learning framework to learn a unified representation from factors and newsflow representations generated by an LLM. Within this framework, we compare three representative methods: representation combination, representation summation, and attentive representations. Next, building on empirical observations from fusion learning, we explore the mixture model that adaptively combines predictions made by single modalities and their fusion. To mitigate the training instability observed in the mixture model, we introduce a decoupled training approach with theoretical insights. Finally, our experiments on real investment universes yield several insights into effective multimodal modeling of factors and news for stock return prediction.
Authors: El Mahdi Chayti, Martin Jaggi
Abstract: Second-order methods promise faster convergence but are rarely used in practice because Hessian computations and decompositions are far more expensive than gradients. We propose a \emph{split-client} framework where gradients and curvature are computed asynchronously by separate clients. This abstraction captures realistic delays and inexact Hessian updates while avoiding the manual tuning required by Lazy Hessian methods. Focusing on cubic regularization, we show that our approach retains strong convergence guarantees and achieves a provable wall-clock speedup of order $\sqrt{\tau}$, where $\tau$ is the relative time needed to compute and decompose the Hessian compared to a gradient step. Since $\tau$ can be orders of magnitude larger than one in high-dimensional problems, this improvement is practically significant. Experiments on synthetic and real datasets confirm the theory: asynchronous curvature consistently outperforms vanilla and Lazy Hessian baselines, while maintaining second-order accuracy.
Authors: Jort de Jong, Mike Holenderski
Abstract: Semantic segmentation is the task of classifying each pixel in an image. Training a segmentation model achieves best results using annotated images, where each pixel is annotated with the corresponding class. When obtaining fine annotations is difficult or expensive, it may be possible to acquire coarse annotations, e.g. by roughly annotating pixels in an images leaving some pixels around the boundaries between classes unlabeled. Segmentation with coarse annotations is difficult, in particular when the objective is to optimize the alignment of boundaries between classes. This paper proposes a regularization method for models with an encoder-decoder architecture with superpixel based upsampling. It encourages the segmented pixels in the decoded image to be SLIC-superpixels, which are based on pixel color and position, independent of the segmentation annotation. The method is applied to FCN-16 fully convolutional network architecture and evaluated on the SUIM, Cityscapes, and PanNuke data sets. It is shown that the boundary recall improves significantly compared to state-of-the-art models when trained on coarse annotations.
Authors: Denis Rychkovskiy (DZRobo, Independent Researcher)
Abstract: We present QSilk, a lightweight, always-on stabilization layer for latent diffusion that improves high-frequency fidelity while suppressing rare activation spikes. QSilk combines (i) a per-sample micro clamp that gently limits extreme values without washing out texture, and (ii) Adaptive Quantile Clip (AQClip), which adapts the allowed value corridor per region. AQClip can operate in a proxy mode using local structure statistics or in an attention entropy guided mode (model confidence). Integrated into the CADE 2.5 rendering pipeline, QSilk yields cleaner, sharper results at low step counts and ultra-high resolutions with negligible overhead. It requires no training or fine-tuning and exposes minimal user controls. We report consistent qualitative improvements across SD/SDXL backbones and show synergy with CFG/Rescale, enabling slightly higher guidance without artifacts.
Authors: Orr Paradise, David F. Gruber, Adam Tauman Kalai
Abstract: If you had an AI Whale-to-English translator, how could you validate whether or not it is working? Does one need to interact with the animals or rely on grounded observations such as temperature? We provide theoretical and proof-of-concept experimental evidence suggesting that interaction and even observations may not be necessary for sufficiently complex languages. One may be able to evaluate translators solely by their English outputs, offering potential advantages in terms of safety, ethics, and cost. This is an instance of machine translation quality evaluation (MTQE) without any reference translations available. A key challenge is identifying ``hallucinations,'' false translations which may appear fluent and plausible. We propose using segment-by-segment translation together with the classic NLP shuffle test to evaluate translators. The idea is to translate animal communication, turn by turn, and evaluate how often the resulting translations make more sense in order than permuted. Proof-of-concept experiments on data-scarce human languages and constructed languages demonstrate the potential utility of this evaluation methodology. These human-language experiments serve solely to validate our reference-free metric under data scarcity. It is found to correlate highly with a standard evaluation based on reference translations, which are available in our experiments. We also perform a theoretical analysis suggesting that interaction may not be necessary nor efficient in the early stages of learning to translate.
Authors: Gaoxiang Huang, Songning Lai, Yutao Yue
Abstract: Concept Bottleneck Models (CBMs) enhance interpretability by predicting human-understandable concepts as intermediate representations. However, existing CBMs often suffer from input-to-concept mapping bias and limited controllability, which restricts their practical value, directly damage the responsibility of strategy from concept-based methods. We propose a lightweight Disentangled Concept Bottleneck Model (LDCBM) that automatically groups visual features into semantically meaningful components without region annotation. By introducing a filter grouping loss and joint concept supervision, our method improves the alignment between visual patterns and concepts, enabling more transparent and robust decision-making. Notably, Experiments on three diverse datasets demonstrate that LDCBM achieves higher concept and class accuracy, outperforming previous CBMs in both interpretability and classification performance. By grounding concepts in visual evidence, our method overcomes a fundamental limitation of prior models and enhances the reliability of interpretable AI.
Authors: Alireza Moradi, Mathieu Tanneau, Reza Zandehshahvar, Pascal Van Hentenryck
Abstract: Accurate forecasting is critical for reliable power grid operations, particularly as the share of renewable generation, such as wind and solar, continues to grow. Given the inherent uncertainty and variability in renewable generation, probabilistic forecasts have become essential for informed operational decisions. However, such forecasts frequently suffer from calibration issues, potentially degrading decision-making performance. Building on recent advances in Conformal Predictions, this paper introduces a tailored calibration framework that constructs context-aware calibration sets using a novel weighting scheme. The proposed framework improves the quality of probabilistic forecasts at the site and fleet levels, as demonstrated by numerical experiments on large-scale datasets covering several systems in the United States. The results demonstrate that the proposed approach achieves higher forecast reliability and robustness for renewable energy applications compared to existing baselines.
Authors: Xinyue Xu (Daisy), Jieqiang Sun (Daisy), Jing (Daisy), Dai, Siyuan Chen, Lanjie Ma, Ke Sun, Bin Zhao, Jianbo Yuan, Yiwen Lu
Abstract: We present DexCanvas, a large-scale hybrid real-synthetic human manipulation dataset containing 7,000 hours of dexterous hand-object interactions seeded from 70 hours of real human demonstrations, organized across 21 fundamental manipulation types based on the Cutkosky taxonomy. Each entry combines synchronized multi-view RGB-D, high-precision mocap with MANO hand parameters, and per-frame contact points with physically consistent force profiles. Our real-to-sim pipeline uses reinforcement learning to train policies that control an actuated MANO hand in physics simulation, reproducing human demonstrations while discovering the underlying contact forces that generate the observed object motion. DexCanvas is the first manipulation dataset to combine large-scale real demonstrations, systematic skill coverage based on established taxonomies, and physics-validated contact annotations. The dataset can facilitate research in robotic manipulation learning, contact-rich control, and skill transfer across different hand morphologies.
Authors: Marco Pacini, Mircea Petrache, Bruno Lepri, Shubhendu Trivedi, Robin Walters
Abstract: Universality results for equivariant neural networks remain rare. Those that do exist typically hold only in restrictive settings: either they rely on regular or higher-order tensor representations, leading to impractically high-dimensional hidden spaces, or they target specialized architectures, often confined to the invariant setting. This work develops a more general account. For invariant networks, we establish a universality theorem under separation constraints, showing that the addition of a fully connected readout layer secures approximation within the class of separation-constrained continuous functions. For equivariant networks, where results are even scarcer, we demonstrate that standard separability notions are inadequate and introduce the sharper criterion of $\textit{entry-wise separability}$. We show that with sufficient depth or with the addition of appropriate readout layers, equivariant networks attain universality within the entry-wise separable regime. Together with prior results showing the failure of universality for shallow models, our findings identify depth and readout layers as a decisive mechanism for universality, additionally offering a unified perspective that subsumes and extends earlier specialized results.
Authors: Camille Touron, Gabriel V. Cardoso, Julyan Arbel, Pedro L. C. Rodrigues
Abstract: Simulation-based inference (SBI) has become a widely used framework in applied sciences for estimating the parameters of stochastic models that best explain experimental observations. A central question in this setting is how to effectively combine multiple observations in order to improve parameter inference and obtain sharper posterior distributions. Recent advances in score-based diffusion methods address this problem by constructing a compositional score, obtained by aggregating individual posterior scores within the diffusion process. While it is natural to suspect that the accumulation of individual errors may significantly degrade sampling quality as the number of observations grows, this important theoretical issue has so far remained unexplored. In this paper, we study the compositional score produced by the GAUSS algorithm of Linhart et al. (2024) and establish an upper bound on its mean squared error in terms of both the individual score errors and the number of observations. We illustrate our theoretical findings on a Gaussian example, where all analytical expressions can be derived in a closed form.
Authors: Guillaume Principato, Gilles Stoltz
Abstract: We study conformal inference in non-exchangeable environments through the lens of Blackwell's theory of approachability. We first recast adaptive conformal inference (ACI, Gibbs and Cand\`es, 2021) as a repeated two-player vector-valued finite game and characterize attainable coverage--efficiency tradeoffs. We then construct coverage and efficiency objectives under potential restrictions on the adversary's play, and design a calibration-based approachability strategy to achieve these goals. The resulting algorithm enjoys strong theoretical guarantees and provides practical insights, though its computational burden may limit deployment in practice.
Authors: Kadri Hacioglu, Manjunath K E, Andreas Stolcke
Abstract: Slot filling is a crucial subtask in spoken language understanding (SLU), traditionally implemented as a cascade of speech recognition followed by one or more natural language understanding (NLU) components. The recent advent of speech-based large language models (speechLLMs), which integrate speech and textual foundation models, has opened new avenues for achieving speech understanding tasks in a more unified, generative, and instruction-following manner while promising data and compute efficiency with zero-shot abilities, generalizing to unseen slot labels. We address the slot-filling task by creating an empirical upper bound for the task, identifying performance, robustness, and generalization gaps, and proposing improvements to the training data, architecture, and training strategies to narrow the gap with the upper bound result. We show that each of these measures improve performance substantially, while highlighting practical challenges and providing empirical guidance and insights for harnessing these emerging models.
Authors: Riccardo Presotto, Gabriele Civitarese, Claudio Bettini
Abstract: One of the major open problems in sensor-based Human Activity Recognition (HAR) is the scarcity of labeled data. Among the many solutions to address this challenge, semi-supervised learning approaches represent a promising direction. However, their centralised architecture incurs in the scalability and privacy problems that arise when the process involves a large number of users. Federated Learning (FL) is a promising paradigm to address these problems. However, the FL methods that have been proposed for HAR assume that the participating users can always obtain labels to train their local models (i.e., they assume a fully supervised setting). In this work, we propose FedAR: a novel hybrid method for HAR that combines semi-supervised and federated learning to take advantage of the strengths of both approaches. FedAR combines active learning and label propagation to semi-automatically annotate the local streams of unlabeled sensor data, and it relies on FL to build a global activity model in a scalable and privacy-aware fashion. FedAR also includes a transfer learning strategy to fine-tune the global model on each user. We evaluated our method on two public datasets, showing that FedAR reaches recognition rates and personalization capabilities similar to state-of-the-art FL supervised approaches. As a major advantage, FedAR only requires a very limited number of annotated data to populate a pre-trained model and a small number of active learning questions that quickly decrease while using the system, leading to an effective and scalable solution for the data scarcity problem of HAR.
Authors: Asel Sagingalieva, Stefan Komornyik, Arsenii Senokosov, Ayush Joshi, Christopher Mansell, Olga Tsurkan, Karan Pinto, Markus Pflitsch, Alexey Melnikov
Abstract: Accurate forecasting of photovoltaic power is essential for reliable grid integration, yet remains difficult due to highly variable irradiance, complex meteorological drivers, site geography, and device-specific behavior. Although contemporary machine learning has achieved successes, it is not clear that these approaches are optimal: new model classes may further enhance performance and data efficiency. We investigate hybrid quantum neural networks for time-series forecasting of photovoltaic power and introduce two architectures. The first, a Hybrid Quantum Long Short-Term Memory model, reduces mean absolute error and mean squared error by more than 40% relative to the strongest baselines evaluated. The second, a Hybrid Quantum Sequence-to-Sequence model, once trained, it predicts power for arbitrary forecast horizons without requiring prior meteorological inputs and achieves a 16% lower mean absolute error than the best baseline on this task. Both hybrid models maintain superior accuracy when training data are limited, indicating improved data efficiency. These results show that hybrid quantum models address key challenges in photovoltaic power forecasting and offer a practical route to more reliable, data-efficient energy predictions.
Authors: Sebastian Bruch, Aditya Krishnan, Franco Maria Nardini
Abstract: Clustering-based nearest neighbor search is an effective method in which points are partitioned into geometric shards to form an index, with only a few shards searched during query processing to find a set of top-$k$ vectors. Even though the search efficacy is heavily influenced by the algorithm that identifies the shards to probe, it has received little attention in the literature. This work bridges that gap by studying routing in clustering-based maximum inner product search. We unpack existing routers and notice the surprising contribution of optimism. We then take a page from the sequential decision making literature and formalize that insight following the principle of ``optimism in the face of uncertainty.'' In particular, we present a framework that incorporates the moments of the distribution of inner products within each shard to estimate the maximum inner product. We then present an instance of our algorithm that uses only the first two moments to reach the same accuracy as state-of-the-art routers such as ScaNN by probing up to $50\%$ fewer points on benchmark datasets. Our algorithm is also space-efficient: we design a sketch of the second moment whose size is independent of the number of points and requires $\mathcal{O}(1)$ vectors per shard.
Authors: Saul Santos, Vlad Niculae, Daniel McNamee, Andr\'e F. T. Martins
Abstract: Associative memory models, such as Hopfield networks and their modern variants, have garnered renewed interest due to advancements in memory capacity and connections with self-attention in transformers. In this work, we introduce a unified framework-Hopfield-Fenchel-Young networks-which generalizes these models to a broader family of energy functions. Our energies are formulated as the difference between two Fenchel-Young losses: one, parameterized by a generalized entropy, defines the Hopfield scoring mechanism, while the other applies a post-transformation to the Hopfield output. By utilizing Tsallis and norm entropies, we derive end-to-end differentiable update rules that enable sparse transformations, uncovering new connections between loss margins, sparsity, and exact retrieval of single memory patterns. We further extend this framework to structured Hopfield networks using the SparseMAP transformation, allowing the retrieval of pattern associations rather than a single pattern. Our framework unifies and extends traditional and modern Hopfield networks and provides an energy minimization perspective for widely used post-transformations like $\ell_2$-normalization and layer normalization-all through suitable choices of Fenchel-Young losses and by using convex analysis as a building block. Finally, we validate our Hopfield-Fenchel-Young networks on diverse memory recall tasks, including free and sequential recall. Experiments on simulated data, image retrieval, multiple instance learning, and text rationalization demonstrate the effectiveness of our approach.
Authors: Mayank Nautiyal, Andrey Shternshis, Andreas Hellander, Prashant Singh
Abstract: We present a generative modeling approach based on the variational inference framework for likelihood-free simulation-based inference. The method leverages latent variables within variational autoencoders to efficiently estimate complex posterior distributions arising from stochastic simulations. We explore two variations of this approach distinguished by their treatment of the prior distribution. The first model adapts the prior based on observed data using a multivariate prior network, enhancing generalization across various posterior queries. In contrast, the second model utilizes a standard Gaussian prior, offering simplicity while still effectively capturing complex posterior distributions. We demonstrate the ability of the proposed approach to approximate complex posteriors while maintaining computational efficiency on well-established benchmark problems.
Authors: Tengjie Zheng, Haipeng Chen, Lin Cheng, Shengping Gong, Xu Huang
Abstract: Learning dynamical models from data is not only fundamental but also holds great promise for advancing principle discovery, time-series prediction, and controller design. Among various approaches, Gaussian Process State-Space Models (GPSSMs) have recently gained significant attention due to their combination of flexibility and interpretability. However, for online learning, the field lacks an efficient method suitable for scenarios where prior information regarding data distribution and model function is limited. To address this issue, this paper proposes a recursive GPSSM method with adaptive capabilities for both operating domains and Gaussian process (GP) hyperparameters. Specifically, we first utilize first-order linearization to derive a Bayesian update equation for the joint distribution between the system state and the GP model, enabling closed-form and domain-independent learning. Second, an online selection algorithm for inducing points is developed based on informative criteria to achieve lightweight learning. Third, to support online hyperparameter optimization, we recover historical measurement information from the current filtering distribution. Comprehensive evaluations on both synthetic and real-world datasets demonstrate the superior accuracy, computational efficiency, and adaptability of our method compared to state-of-the-art online GPSSM techniques.
Authors: Siddhant Ray, Rui Pan, Zhuohan Gu, Kuntai Du, Shaoting Feng, Ganesh Ananthanarayanan, Ravi Netravali, Junchen Jiang
Abstract: RAG (Retrieval Augmented Generation) allows LLMs (large language models) to generate better responses with external knowledge, but using more external knowledge often improves generation quality at the expense of response delay. Prior work either reduces the response delay (through better scheduling of RAG queries) or strives to maximize quality (which involves tuning the RAG workflow), but they fall short in optimizing the tradeoff between the delay and quality of RAG responses. This paper presents METIS, the first RAG system that jointly schedules queries and adapts the key RAG configurations of each query, such as the number of retrieved text chunks and synthesis methods, in order to balance quality optimization and response delay reduction. Using 4 popular RAG-QA datasets, we show that compared with the state-of-the-art RAG optimization schemes, METIS reduces the generation latency by $1.64-2.54\times$ without sacrificing generation quality.
Authors: Usman Ali
Abstract: An accurate AI-based diagnostic system for induction motors (IMs) holds the potential to enhance proactive maintenance, mitigating unplanned downtime and curbing overall maintenance costs within an industrial environment. Notably, among the prevalent faults in IMs, a Broken Rotor Bar (BRB) fault is frequently encountered. Researchers have proposed various fault diagnosis approaches using signal processing (SP), machine learning (ML), deep learning (DL), and hybrid architectures for BRB faults. One limitation in the existing literature is the training of these architectures on relatively small datasets, risking overfitting when implementing such systems in industrial environments. This paper addresses this limitation by implementing large-scale data of BRB faults by using a transfer-learning-based lightweight DL model named ShuffleNetV2 for diagnosing one, two, three, and four BRB faults using current and vibration signal data. Spectral images for training and testing are generated using a Short-Time Fourier Transform (STFT). The dataset comprises 57,500 images, with 47,500 used for training and 10,000 for testing. Remarkably, the ShuffleNetV2 model exhibited superior performance, in less computational cost as well as accurately classifying 98.856% of spectral images. To further enhance the visualization of harmonic sidebands resulting from broken bars, Fast Fourier Transform (FFT) is applied to current and vibration data. The paper also provides insights into the training and testing times for each model, contributing to a comprehensive understanding of the proposed fault diagnosis methodology. The findings of our research provide valuable insights into the performance and efficiency of different ML and DL models, offering a foundation for the development of robust fault diagnosis systems for induction motors in industrial settings.
Authors: Jiaxi Zhuang, Yu Zhang, Yan Zhang, Ying Qian, Aimin Zhou
Abstract: Retrosynthesis plays a crucial role in the fields of organic synthesis and drug development, where the goal is to identify suitable reactants that can yield a target product molecule. Although existing methods have achieved notable success, they typically overlook the 3D conformational details and internal spatial organization of molecules. This oversight makes it challenging to predict reactants that conform to genuine chemical principles, particularly when dealing with complex molecular structures, such as polycyclic and heteroaromatic compounds. In response to this challenge, we introduce a novel transformer-based, template-free approach that incorporates 3D conformer data and spatial information. Our approach includes an Atom-align Fusion module that integrates 3D positional data at the input stage, ensuring correct alignment between atom tokens and their respective 3D coordinates. Additionally, we propose a Distance-weighted Attention mechanism that refines the self-attention process, constricting the model s focus to relevant atom pairs in 3D space. Extensive experiments on the USPTO-50K dataset demonstrate that our model outperforms previous template-free methods, setting a new benchmark for the field. A case study further highlights our method s ability to predict reasonable and accurate reactants.
Authors: Jesus Renero, Idoia Ochoa, Roberto Maestre
Abstract: Explainable Artificial Intelligence (XAI) techniques hold significant potential for enhancing the causal discovery process, which is crucial for understanding complex systems in areas like healthcare, economics, and artificial intelligence. However, no causal discovery methods currently incorporate explainability into their models to derive the causal graphs. Thus, in this paper we explore this innovative approach, as it offers substantial potential and represents a promising new direction worth investigating. Specifically, we introduce ReX, a causal discovery method that leverages machine learning (ML) models coupled with explainability techniques, specifically Shapley values, to identify and interpret significant causal relationships among variables. Comparative evaluations on synthetic datasets comprising continuous tabular data reveal that ReX outperforms state-of-the-art causal discovery methods across diverse data generation processes, including non-linear and additive noise models. Moreover, ReX was tested on the Sachs single-cell protein-signaling dataset, achieving a precision of 0.952 and recovering key causal relationships with no incorrect edges. Taking together, these results showcase ReX's effectiveness in accurately recovering true causal structures while minimizing false positive predictions, its robustness across diverse datasets, and its applicability to real-world problems. By combining ML and explainability techniques with causal discovery, ReX bridges the gap between predictive modeling and causal inference, offering an effective tool for understanding complex causal structures.
Authors: Hanyang Wang, Juergen Branke, Matthias Poloczek
Abstract: Many real-world black-box optimization problems have multiple conflicting objectives. Rather than attempting to approximate the entire set of Pareto-optimal solutions, interactive preference learning allows to focus the search on the most relevant subset. However, few previous studies have exploited the fact that utility functions are usually monotonic. In this paper, we address the Bayesian Optimization with Preference Exploration (BOPE) problem and propose using a neural network ensemble as a utility surrogate model. This approach naturally integrates monotonicity and supports pairwise comparison data. Our experiments demonstrate that the proposed method outperforms state-of-the-art approaches and exhibits robustness to noise in utility evaluations. An ablation study highlights the critical role of monotonicity in enhancing performance.
Authors: Ahmed K. Kadhim, Lei Jiao, Rishad Shafik, Ole-Christoffer Granmo, Bimal Bhattarai
Abstract: The Tsetlin Machine (TM) architecture has recently demonstrated effectiveness in Machine Learning (ML), particularly within Natural Language Processing (NLP). It has been utilized to construct word embedding using conjunctive propositional clauses, thereby significantly enhancing our understanding and interpretation of machine-derived decisions. The previous approach performed the word embedding over a sequence of input words to consolidate the information into a cohesive and unified representation. However, that approach encounters scalability challenges as the input size increases. In this study, we introduce a novel approach incorporating two-phase training to discover contextual embeddings of input sequences. Specifically, this method encapsulates the knowledge for each input word within the dataset's vocabulary, subsequently constructing embeddings for a sequence of input words utilizing the extracted knowledge. This technique not only facilitates the design of a scalable model but also preserves interpretability. Our experimental findings revealed that the proposed method yields competitive performance compared to the previous approaches, demonstrating promising results in contrast to human-generated benchmarks. Furthermore, we applied the proposed approach to sentiment analysis on the IMDB dataset, where the TM embedding and the TM classifier, along with other interpretable classifiers, offered a transparent end-to-end solution with competitive performance.
Authors: Keren Fuentes, Mimee Xu, Irene Chen
Abstract: Access to diverse, high-quality datasets is crucial for machine learning model performance, yet data sharing remains limited by privacy concerns and competitive interests, particularly in regulated domains like healthcare. This dynamic especially disadvantages smaller organizations that lack resources to purchase data or negotiate favorable sharing agreements, due to the inability to \emph{privately} assess external data's utility. To resolve privacy and uncertainty tensions simultaneously, we introduce {\SecureKL}, the first secure protocol for dataset-to-dataset evaluations with zero privacy leakage, designed to be applied preceding data sharing. {\SecureKL} evaluates a source dataset against candidates, performing dataset divergence metrics internally with private computations, all without assuming downstream models. On real-world data, {\SecureKL} achieves high consistency ($>90\%$ correlation with non-private counterparts) and successfully identifies beneficial data collaborations in highly-heterogeneous domains (ICU mortality prediction across hospitals and income prediction across states). Our results highlight that secure computation maximizes data utilization, outperforming privacy-agnostic utility assessments that leak information.
Authors: Anna Tegon, Thorir Mar Ingolfsson, Xiaying Wang, Luca Benini, Yawei Li
Abstract: Accurate and efficient electroencephalography (EEG) analysis is essential for detecting seizures and artifacts in long-term monitoring, with applications spanning hospital diagnostics to wearable health devices. Robust EEG analytics have the potential to greatly improve patient care. However, traditional deep learning models, especially Transformer-based architectures, are hindered by their quadratic time and memory complexity, making them less suitable for resource-constrained environments. To address these challenges, we present FEMBA (Foundational EEG Mamba + Bidirectional Architecture), a novel self-supervised framework that establishes new efficiency benchmarks for EEG analysis through bidirectional state-space modeling. Unlike Transformer-based models, which incur quadratic time and memory complexity, FEMBA scales linearly with sequence length, enabling more scalable and efficient processing of extended EEG recordings. Trained on over 21,000 hours of unlabeled EEG and fine-tuned on three downstream tasks, FEMBA achieves competitive performance in comparison with transformer models, with significantly lower computational cost. Specifically, it reaches 81.82% balanced accuracy (0.8921 AUROC) on TUAB and 0.949 AUROC on TUAR, while a tiny 7.8M-parameter variant demonstrates viability for resource-constrained devices. These results pave the way for scalable, general-purpose EEG analytics in both clinical and highlight FEMBA as a promising candidate for wearable applications.
Authors: Dhruva Karkada, James B. Simon, Yasaman Bahri, Michael R. DeWeese
Abstract: Self-supervised word embedding algorithms such as word2vec provide a minimal setting for studying representation learning in language modeling. We examine the quartic Taylor approximation of the word2vec loss around the origin, and we show that both the resulting training dynamics and the final performance on downstream tasks are empirically very similar to those of word2vec. Our main contribution is to analytically solve for both the gradient flow training dynamics and the final word embeddings in terms of only the corpus statistics and training hyperparameters. The solutions reveal that these models learn orthogonal linear subspaces one at a time, each one incrementing the effective rank of the embeddings until model capacity is saturated. Training on Wikipedia, we find that each of the top linear subspaces represents an interpretable topic-level concept. Finally, we apply our theory to describe how linear representations of more abstract semantic concepts emerge during training; these can be used to complete analogies via vector addition.
Authors: Barbara Bodinier, Gaetan Dissez, Lucile Ter-Minassian, Linus Bleistein, Roberta Codato, John Klein, Eric Durand, Antonin Dauvin
Abstract: High-throughput preclinical perturbation screens, where the effects of genetic, chemical, or environmental perturbations are systematically tested on disease models, hold significant promise for machine learning-enhanced drug discovery due to their scale and causal nature. Predictive models trained on such datasets can be used to (i) infer perturbation response for previously untested disease models, and (ii) characterise the biological context that affects perturbation response. Existing predictive models suffer from limited reproducibility, generalisability and interpretability. To address these issues, we introduce a framework of Layered Ensemble of Autoencoders and Predictors (LEAP), a general and flexible ensemble strategy to aggregate predictions from multiple regressors trained using diverse gene expression representation models. LEAP consistently improves prediction performances in unscreened cell lines across modelling strategies. In particular, LEAP applied to perturbation-specific LASSO regressors (PS-LASSO) provides a favorable balance between near state-of-the-art performance and low computation time. We also propose an interpretability approach combining model distillation and stability selection to identify important biological pathways for perturbation response prediction in LEAP. Our models have the potential to accelerate the drug discovery pipeline by guiding the prioritisation of preclinical experiments and providing insights into the biological mechanisms involved in perturbation response. The code and datasets used in this work are publicly available.
Authors: Gokul Swamy, Sanjiban Choudhury, Wen Sun, Zhiwei Steven Wu, J. Andrew Bagnell
Abstract: From a first-principles perspective, it may seem odd that the strongest results in foundation model fine-tuning (FT) are achieved via a relatively complex, two-stage training procedure. Specifically, one first trains a reward model (RM) on some dataset (e.g., human preferences) before using it to provide online feedback as part of a downstream reinforcement learning (RL) procedure, rather than directly optimizing the policy parameters on said dataset via offline maximum likelihood estimation. In fact, from an information-theoretic perspective, we can only lose information via passing through a reward model and cannot create any new information via on-policy sampling. To explain this discrepancy, we scrutinize several hypotheses on the value of RL in FT through both theoretical and empirical lenses. Of the hypotheses considered, we find the most support for the explanation that on problems with a generation-verification gap, (1) it is relatively easy to learn the relatively simple RM (verifier) from the preference data. Then, (2) the downstream RL procedure only returns policies (generators) that are optimal for such relatively simple verifiers. Thus, end-to-end, two-stage online FT only has to search over a reduced subset of the full space of policies, requiring less data than offline FT.
Authors: Nir Ailon, Akhiad Bercovich, Omri Weinstein
Abstract: Modern AI relies on huge matrix multiplications (MatMuls), whose computation poses a scalability problem for inference and training. We propose an alternative, GPU native bilinear operator to MatMuls in neural networks, which offers a three-way tradeoff between: speed, accuracy and parameter count. In particular, this operator requires substantially fewer FLOPs to evaluate ($\ll n^3$), yet increases the parameter count compared to MatMul ($\gg n^2$). We call this operator Strassen-Tile (STL). The key idea behind STL is a local learnable change-of-basis, applied on tiles of the weight and activation matrices, followed by an element-wise product between the tiles, implemented simultaneously via MatMul. The key technical question we study is how to optimize the change-of-basis of a given layer, which is a highly non-convex problem. We show that theory-backed initializations (inspired by fast matrix and polynomial multiplication) lead to substantially better accuracy than random SGD initialization. This phenomenon motivates further algorithmic study of STL optimization in DNNs. Our experiments demonstrate that STL can approximate 4x4 MatMul of tiles while reducing FLOPs by a factor of 2.66, and can improve Imagenet-1K accuracy of SoTA T2T-ViT-7 (4.3M parameters) while lowering FLOPs. Even with non-CUDA optimized PyTorch code, STL achieves wall-clock speedups in the compute-bound regime. These results, together with its theoretical grounds, suggest STL as a promising building block for scalable and cost-efficient AI.
Authors: Jo\~ao Borges S. Carvalho, Victor Jimenez Rodriguez, Alessandro Torcinovich, Antonio E. Cin\`a, Carlos Cotrini, Lea Sch\"onherr, Joachim M. Buhmann
Abstract: The robustness of algorithms against covariate shifts is a fundamental problem with critical implications for the deployment of machine learning algorithms in the real world. Current evaluation methods predominantly measure robustness through the lens of standard generalization, relying on task performance measures like accuracy. This approach lacks a theoretical justification and underscores the need for a principled foundation of robustness assessment under distribution shifts. In this work, we set the desiderata for a robustness measure, and we propose a novel principled framework for the robustness assessment problem that directly follows the Posterior Agreement (PA) theory of model validation. Specifically, we extend the PA framework to the covariate shift setting and propose a measure for robustness evaluation. We assess the soundness of our measure in controlled environments and through an empirical robustness analysis in two different covariate shift scenarios: adversarial learning and domain generalization. We illustrate the suitability of PA by evaluating several models under different nature and magnitudes of shift, and proportion of affected observations. The results show that PA offers a reliable analysis of the vulnerabilities in learning algorithms across different shift conditions and provides higher discriminability than accuracy-based measures, while requiring no supervision.
Authors: Yuyao Zhang, Jinghao Li, Yu-Wing Tai
Abstract: Text-to-image (T2I) generation has made remarkable progress, yet existing systems still lack intuitive control over spatial composition, object consistency, and multi-step editing. We present $\textbf{LayerCraft}$, a modular framework that uses large language models (LLMs) as autonomous agents to orchestrate structured, layered image generation and editing. LayerCraft supports two key capabilities: (1) $\textit{structured generation}$ from simple prompts via chain-of-thought (CoT) reasoning, enabling it to decompose scenes, reason about object placement, and guide composition in a controllable, interpretable manner; and (2) $\textit{layered object integration}$, allowing users to insert and customize objects -- such as characters or props -- across diverse images or scenes while preserving identity, context, and style. The system comprises a coordinator agent, the $\textbf{ChainArchitect}$ for CoT-driven layout planning, and the $\textbf{Object Integration Network (OIN)}$ for seamless image editing using off-the-shelf T2I models without retraining. Through applications like batch collage editing and narrative scene generation, LayerCraft empowers non-experts to iteratively design, customize, and refine visual content with minimal manual effort. Code will be released at https://github.com/PeterYYZhang/LayerCraft.
Authors: Yunyang Cao, Juekai Lin, Hongye Wang, Wenhao Li, Bo Jin
Abstract: Temporal Point Processes (TPPs) are widely used for modeling event sequences in various medical domains, such as disease onset prediction, progression analysis, and clinical decision support. Although TPPs effectively capture temporal dynamics, their lack of interpretability remains a critical challenge. Recent advancements have introduced interpretable TPPs. However, these methods fail to incorporate numerical features, thereby limiting their ability to generate precise predictions. To address this issue, we propose Hybrid-Rule Temporal Point Processes (HRTPP), a novel framework that integrates temporal logic rules with numerical features, improving both interpretability and predictive accuracy in event modeling. HRTPP comprises three key components: basic intensity for intrinsic event likelihood, rule-based intensity for structured temporal dependencies, and numerical feature intensity for dynamic probability modulation. To effectively discover valid rules, we introduce a two-phase rule mining strategy with Bayesian optimization. To evaluate our method, we establish a multi-criteria assessment framework, incorporating rule validity, model fitting, and temporal predictive accuracy. Experimental results on real-world medical datasets demonstrate that HRTPP outperforms state-of-the-art interpretable TPPs in terms of predictive performance and clinical interpretability. In case studies, the rules extracted by HRTPP explain the disease progression, offering valuable contributions to medical diagnosis.
Authors: Anna C. M. Th\"oni, Yoram Bachrach, Tal Kachman
Abstract: Mean-field game theory relies on approximating games that are intractible to model due to a very large to infinite population of players. While these kinds of games can be solved analytically via the associated system of partial derivatives, this approach is not model-free, can lead to the loss of the existence or uniqueness of solutions, and may suffer from modelling bias. To reduce the dependency between the model and the game, we introduce neural mean-field games: a combination of mean-field game theory and deep learning in the form of neural stochastic differential equations. The resulting model is data-driven, lightweight, and can learn extensive strategic interactions that are hard to capture using mean-field theory alone. In addition, the model is based on automatic differentiation, making it more robust and objective than approaches based on finite differences. We highlight the efficiency and flexibility of our approach by solving two mean-field games that vary in their complexity, observability, and the presence of noise. Lastly, we illustrate the model's robustness by simulating viral dynamics based on real-world data. Here, we demonstrate that the model's ability to learn from real-world data helps to accurately model the evolution of an epidemic outbreak. Using these results, we show that the model is flexible, generalizable, and requires few observations to learn the distribution underlying the data.
Authors: Xiucheng Wang, Qiming Zhang, Nan Cheng, Ruijin Sun, Zan Li, Shuguang Cui, Xuemin Shen
Abstract: In this paper, we propose a novel physics-informed generative learning approach, named RadioDiff-$k^2$, for accurate and efficient multipath-aware radio map (RM) construction. As future wireless communication evolves towards environment-aware paradigms, the accurate construction of RMs becomes crucial yet highly challenging. Conventional electromagnetic (EM)-based methods, such as full-wave solvers and ray-tracing approaches, exhibit substantial computational overhead and limited adaptability to dynamic scenarios. Although existing neural network (NN) approaches have efficient inferencing speed, they lack sufficient consideration of the underlying physics of EM wave propagation, limiting their effectiveness in accurately modeling critical EM singularities induced by complex multipath environments. To address these fundamental limitations, we propose a novel physics-inspired RM construction method guided explicitly by the Helmholtz equation, which inherently governs EM wave propagation. Specifically, based on the analysis of partial differential equations (PDEs), we theoretically establish a direct correspondence between EM singularities, which correspond to the critical spatial features influencing wireless propagation, and regions defined by negative wave numbers in the Helmholtz equation. We then design an innovative dual diffusion model (DM)-based large artificial intelligence framework comprising one DM dedicated to accurately inferring EM singularities and another DM responsible for reconstructing the complete RM using these singularities along with environmental contextual information. Experimental results demonstrate that the proposed RadioDiff-$k^2$ framework achieves state-of-the-art (SOTA) performance in both image-level RM construction and localization tasks, while maintaining inference latency within a few hundred milliseconds.
Authors: Yicheng Li, Xinghua Sun
Abstract: This paper proposes and analyzes a gradient-type algorithm based on Burer-Monteiro factorization, called the Asymmetric Projected Gradient Descent (APGD), for reconstructing the point set configuration from partial Euclidean distance measurements, known as the Euclidean Distance Matrix Completion (EDMC) problem. By paralleling the incoherence matrix completion framework, we show for the first time that global convergence guarantee with exact recovery of this routine can be established given $\mathcal{O}(\mu^2 r^3 \kappa^2 n \log n)$ Bernoulli random observations without any sample splitting. Unlike leveraging the tangent space Restricted Isometry Property (RIP) and local curvature of the low-rank embedding manifold in some very recent works, our proof provides extra upper bounds that act as analogies of the random graph lemma under EDMC setting. The APGD works surprisingly well and numerical experiments demonstrate exact linear convergence behavior in rich-sample regions yet deteriorates rapidly when compared with the performance obtained by optimizing the s-stress function, i.e., the standard but unexplained non-convex approach for EDMC, if the sample size is limited. While virtually matching our theoretical prediction, this unusual phenomenon might indicate that: (i) the power of implicit regularization is weakened when specified in the APGD case; (ii) the stabilization of such new gradient direction requires substantially more samples than the information-theoretic limit would suggest.
Authors: Chao Jin, Ziheng Jiang, Zhihao Bai, Zheng Zhong, Juncai Liu, Xiang Li, Ningxin Zheng, Xi Wang, Cong Xie, Qi Huang, Wen Heng, Yiyuan Ma, Wenlei Bao, Size Zheng, Yanghua Peng, Haibin Lin, Xuanzhe Liu, Xin Jin, Xin Liu
Abstract: We present MegaScale-MoE, a production system tailored for the efficient training of large-scale mixture-of-experts (MoE) models. MoE emerges as a promising architecture to scale large language models (LLMs) to unprecedented sizes, thereby enhancing model performance. However, existing MoE training systems experience a degradation in training efficiency, exacerbated by the escalating scale of MoE models and the continuous evolution of hardware. Recognizing the pivotal role of efficient communication in enhancing MoE training, MegaScale-MoE customizes communication-efficient parallelism strategies for attention and FFNs in each MoE layer and adopts a holistic approach to overlap communication with computation at both inter- and intra-operator levels. Additionally, MegaScale-MoE applies communication compression with adjusted communication patterns to lower precision, further improving training efficiency. When training a 352B MoE model on 1,440 NVIDIA Hopper GPUs, MegaScale-MoE achieves a training throughput of 1.41M tokens/s, improving the efficiency by 1.88$\times$ compared to Megatron-LM. We share our operational experience in accelerating MoE training and hope that by offering our insights in system design, this work will motivate future research in MoE systems.
Authors: Zhaolan Huang, Emmanuel Baccelli
Abstract: AI spans from large language models to tiny models running on microcontrollers (MCUs). Extremely memory-efficient model architectures are decisive to fit within an MCU's tiny memory budget e.g., 128kB of RAM. However, inference latency must remain small to fit real-time constraints. An approach to tackle this is patch-based fusion, which aims to optimize data flows across neural network layers. In this paper, we introduce msf-CNN, a novel technique that efficiently finds optimal fusion settings for convolutional neural networks (CNNs) by walking through the fusion solution space represented as a directed acyclic graph. Compared to previous work on CNN fusion for MCUs, msf-CNN identifies a wider set of solutions. We published an implementation of msf-CNN running on various microcontrollers (ARM Cortex-M, RISC-V, ESP32). We show that msf-CNN can achieve inference using 50% less RAM compared to the prior art (MCUNetV2 and StreamNet). We thus demonstrate how msf-CNN offers additional flexibility for system designers.
Authors: Xilong Wang, John Bloch, Zedian Shao, Yuepeng Hu, Shuyan Zhou, Neil Zhenqiang Gong
Abstract: Multi-modal large language model (MLLM)-based web agents interact with webpage environments by generating actions based on screenshots of the webpages. In this work, we propose WebInject, a prompt injection attack that manipulates the webpage environment to induce a web agent to perform an attacker-specified action. Our attack adds a perturbation to the raw pixel values of the rendered webpage. After these perturbed pixels are mapped into a screenshot, the perturbation induces the web agent to perform the attacker-specified action. We formulate the task of finding the perturbation as an optimization problem. A key challenge in solving this problem is that the mapping between raw pixel values and screenshot is non-differentiable, making it difficult to backpropagate gradients to the perturbation. To overcome this, we train a neural network to approximate the mapping and apply projected gradient descent to solve the reformulated optimization problem. Extensive evaluation on multiple datasets shows that WebInject is highly effective and significantly outperforms baselines.
Authors: Qingyu Shi, Jinbin Bai, Zhuoran Zhao, Wenhao Chai, Kaidong Yu, Jianzong Wu, Shuangyong Song, Yunhai Tong, Xiangtai Li, Xuelong Li, Shuicheng Yan
Abstract: Unified generation models aim to handle diverse tasks across modalities -- such as text generation, image generation, and vision-language reasoning -- within a single architecture and decoding paradigm. Autoregressive unified models suffer from slow inference due to sequential decoding, and non-autoregressive unified models suffer from weak generalization due to limited pretrained backbones. We introduce Muddit, a unified discrete diffusion transformer that enables fast and parallel generation across both text and image modalities. Unlike prior unified diffusion models trained from scratch, Muddit integrates strong visual priors from a pretrained text-to-image backbone with a lightweight text decoder, enabling flexible and high-quality multimodal generation under a unified architecture. Empirical results show that Muddit achieves competitive or superior performance compared to significantly larger autoregressive models in both quality and efficiency. The work highlights the potential of purely discrete diffusion, when equipped with strong visual priors, as a scalable and effective backbone for unified generation.
Authors: Wenyuan Li, Guang Li, Keisuke Maeda, Takahiro Ogawa, Miki Haseyama
Abstract: To address the computational and storage challenges posed by large-scale datasets in deep learning, dataset distillation has been proposed to synthesize a compact dataset that replaces the original while maintaining comparable model performance. Unlike optimization-based approaches that require costly bi-level optimization, distribution matching (DM) methods improve efficiency by aligning the distributions of synthetic and original data, thereby eliminating nested optimization. DM achieves high computational efficiency and has emerged as a promising solution. However, existing DM methods, constrained to Euclidean space, treat data as independent and identically distributed points, overlooking complex geometric and hierarchical relationships. To overcome this limitation, we propose a novel hyperbolic dataset distillation method, termed HDD. Hyperbolic space, characterized by negative curvature and exponential volume growth with distance, naturally models hierarchical and tree-like structures. HDD embeds features extracted by a shallow network into the Lorentz hyperbolic space, where the discrepancy between synthetic and original data is measured by the hyperbolic (geodesic) distance between their centroids. By optimizing this distance, the hierarchical structure is explicitly integrated into the distillation process, guiding synthetic samples to gravitate towards the root-centric regions of the original data distribution while preserving their underlying geometric characteristics. Furthermore, we find that pruning in hyperbolic space requires only 20% of the distilled core set to retain model performance, while significantly improving training stability. To the best of our knowledge, this is the first work to incorporate the hyperbolic space into the dataset distillation process. The code is available at https://github.com/Guang000/HDD.
Authors: Beatrix M. G. Nielsen, Emanuele Marconato, Andrea Dittadi, Luigi Gresele
Abstract: When and why representations learned by different deep neural networks are similar is an active research topic. We choose to address these questions from the perspective of identifiability theory, which suggests that a measure of representational similarity should be invariant to transformations that leave the model distribution unchanged. Focusing on a model family which includes several popular pre-training approaches, e.g., autoregressive language models, we explore when models which generate distributions that are close have similar representations. We prove that a small Kullback--Leibler divergence between the model distributions does not guarantee that the corresponding representations are similar. This has the important corollary that models with near-maximum data likelihood can still learn dissimilar representations -- a phenomenon mirrored in our experiments with models trained on CIFAR-10. We then define a distributional distance for which closeness implies representational similarity, and in synthetic experiments, we find that wider networks learn distributions which are closer with respect to our distance and have more similar representations. Our results thus clarify the link between closeness in distribution and representational similarity.
Authors: Yihong Guo, Yu Yang, Pan Xu, Anqi Liu
Abstract: We study off-dynamics offline reinforcement learning, where the goal is to learn a policy from offline source and limited target datasets with mismatched dynamics. Existing methods either penalize the reward or discard source transitions occurring in parts of the transition space with high dynamics shift. As a result, they optimize the policy using data from low-shift regions, limiting exploration of high-reward states in the target domain that do not fall within these regions. Consequently, such methods often fail when the dynamics shift is significant or the optimal trajectories lie outside the low-shift regions. To overcome this limitation, we propose MOBODY, a Model-Based Off-Dynamics Offline RL algorithm that optimizes a policy using learned target dynamics transitions to explore the target domain, rather than only being trained with the low dynamics-shift transitions. For the dynamics learning, built on the observation that achieving the same next state requires taking different actions in different domains, MOBODY employs separate action encoders for each domain to encode different actions to the shared latent space while sharing a unified representation of states and a common transition function. We further introduce a target Q-weighted behavior cloning loss in policy optimization to avoid out-of-distribution actions, which push the policy toward actions with high target-domain Q-values, rather than high source domain Q-values or uniformly imitating all actions in the offline dataset. We evaluate MOBODY on a wide range of MuJoCo and Adroit benchmarks, demonstrating that it outperforms state-of-the-art off-dynamics RL baselines as well as policy learning methods based on different dynamics learning baselines, with especially pronounced improvements in challenging scenarios where existing methods struggle.
Authors: Jiaxiang Chen, Mingxi Zou, Zhuo Wang, Qifan Wang, Dongning Sun, Chi Zhang, Zenglin Xu
Abstract: Financial decision-making presents unique challenges for language models, demanding temporal reasoning, adaptive risk assessment, and responsiveness to dynamic events. While large language models (LLMs) show strong general reasoning capabilities, they often fail to capture behavioral patterns central to human financial decisions-such as expert reliance under information asymmetry, loss-averse sensitivity, and feedback-driven temporal adjustment. We propose FinHEAR, a multi-agent framework for Human Expertise and Adaptive Risk-aware reasoning. FinHEAR orchestrates specialized LLM-based agents to analyze historical trends, interpret current events, and retrieve expert-informed precedents within an event-centric pipeline. Grounded in behavioral economics, it incorporates expert-guided retrieval, confidence-adjusted position sizing, and outcome-based refinement to enhance interpretability and robustness. Empirical results on curated financial datasets show that FinHEAR consistently outperforms strong baselines across trend prediction and trading tasks, achieving higher accuracy and better risk-adjusted returns.
Authors: Hen Davidov, Shai Feldman, Gilad Freidkin, Yaniv Romano
Abstract: We introduce time-to-unsafe-sampling, a novel safety measure for generative models, defined as the number of generations required by a large language model (LLM) to trigger an unsafe (e.g., toxic) response. While providing a new dimension for prompt-adaptive safety evaluation, quantifying time-to-unsafe-sampling is challenging: unsafe outputs are often rare in well-aligned models and thus may not be observed under any feasible sampling budget. To address this challenge, we frame this estimation problem as one of survival analysis. We build on recent developments in conformal prediction and propose a novel calibration technique to construct a lower predictive bound (LPB) on the time-to-unsafe-sampling of a given prompt with rigorous coverage guarantees. Our key technical innovation is an optimized sampling-budget allocation scheme that improves sample efficiency while maintaining distribution-free guarantees. Experiments on both synthetic and real data support our theoretical results and demonstrate the practical utility of our method for safety risk assessment in generative AI models.
Authors: Qingkai Zhang, L. Jeff Hong, Houmin Yan
Abstract: The rapid expansion of cross-border e-commerce (CBEC) has created significant opportunities for small- and medium-sized sellers, yet financing remains a critical challenge due to their limited credit histories. Third-party logistics (3PL)-led supply chain finance (SCF) has emerged as a promising solution, leveraging in-transit inventory as collateral. We propose an advanced credit risk management framework tailored for 3PL-led SCF, addressing the dual challenges of credit risk assessment and loan size determination. Specifically, we leverage conditional generative modeling of sales distributions through Quantile-Regression-based Generative Metamodeling (QRGMM) as the foundation for risk measures estimation. We propose a unified framework that enables flexible estimation of multiple risk measures while introducing a functional risk measure formulation that systematically captures the relationship between these risk measures and varying loan levels, supported by theoretical guarantees. To capture complex covariate interactions in e-commerce sales data, we integrate QRGMM with Deep Factorization Machines (DeepFM). Extensive experiments on synthetic and real-world data validate the efficacy of our model for credit risk assessment and loan size determination. This study explores the use of generative models in CBEC SCF risk management, illustrating their potential to strengthen credit assessment and support financing for small- and medium-sized sellers.
Authors: Antonis Vasileiou, Timo Stoll, Christopher Morris
Abstract: Using message-passing graph neural networks (MPNNs) for node and link prediction is crucial in various scientific and industrial domains, which has led to the development of diverse MPNN architectures. Besides working well in practical settings, their ability to generalize beyond the training set remains poorly understood. While some studies have explored MPNNs' generalization in graph-level prediction tasks, much less attention has been given to node- and link-level predictions. Existing works often rely on unrealistic i.i.d.\@ assumptions, overlooking possible correlations between nodes or links, and assuming fixed aggregation and impractical loss functions while neglecting the influence of graph structure. In this work, we introduce a unified framework to analyze the generalization properties of MPNNs in inductive and transductive node and link prediction settings, incorporating diverse architectural parameters and loss functions and quantifying the influence of graph structure. Additionally, our proposed generalization framework can be applied beyond graphs to any classification task under the inductive or transductive setting. Our empirical study supports our theoretical insights, deepening our understanding of MPNNs' generalization capabilities in these tasks.
Authors: Kimberly F. Greco, Zongxin Yang, Mengyan Li, Han Tong, Sara Morini Sweet, Alon Geva, Kenneth D. Mandl, Benjamin A. Raby, Tianxi Cai
Abstract: Rare diseases affect an estimated 300-400 million people worldwide, yet individual conditions remain underdiagnosed and poorly characterized due to their low prevalence and limited clinician familiarity. Computational phenotyping offers a scalable approach to improving rare disease detection, but algorithm development is hindered by the scarcity of high-quality labeled data for training. Expert-labeled datasets from chart reviews and registries are clinically accurate but limited in scope and availability, whereas labels derived from electronic health records (EHRs) provide broader coverage but are often noisy or incomplete. To address these challenges, we propose WEST (WEakly Supervised Transformer for rare disease phenotyping and subphenotyping from EHRs), a framework that combines routinely collected EHR data with a limited set of expert-validated cases and controls to enable large-scale phenotyping. At its core, WEST employs a weakly supervised transformer model trained on extensive probabilistic silver-standard labels - derived from both structured and unstructured EHR features - that are iteratively refined during training to improve model calibration. We evaluate WEST on two rare pulmonary diseases using EHR data from Boston Children's Hospital and show that it outperforms existing methods in phenotype classification, identification of clinically meaningful subphenotypes, and prediction of disease progression. By reducing reliance on manual annotation, WEST enables data-efficient rare disease phenotyping that improves cohort definition, supports earlier and more accurate diagnosis, and accelerates data-driven discovery for the rare disease community.
Authors: Hanzhang Jia, Yi Gao
Abstract: To address the challenges posed by the heavy reliance of multi-output models on preset probability distributions and embedded prior knowledge in non-injective regression tasks, this paper proposes a cycle consistency-based data-driven training framework. The method jointly optimizes a forward model {\Phi}: X to Y and a backward model {\Psi}: Y to X, where the cycle consistency loss is defined as L _cycleb equal L(Y reduce {\Phi}({\Psi}(Y))) (and vice versa). By minimizing this loss, the framework establishes a closed-loop mechanism integrating generation and validation phases, eliminating the need for manual rule design or prior distribution assumptions. Experiments on normalized synthetic and simulated datasets demonstrate that the proposed method achieves a cycle reconstruction error below 0.003, achieving an improvement of approximately 30% in evaluation metrics compared to baseline models without cycle consistency. Furthermore, the framework supports unsupervised learning and significantly reduces reliance on manual intervention, demonstrating potential advantages in non-injective regression tasks.
Authors: Tal Fiskus, Uri Shaham
Abstract: Deep reinforcement learning (DRL) agents excel in solving complex decision-making tasks across various domains. However, they often require a substantial number of training steps and a vast experience replay buffer, leading to significant computational and resource demands. To address these challenges, we introduce a novel theoretical result that leverages the Neyman-Rubin potential outcomes framework into DRL. Unlike most methods that focus on bounding the counterfactual loss, we establish a causal bound on the factual loss, which is analogous to the on-policy loss in DRL. This bound is computed by storing past value network outputs in the experience replay buffer, effectively utilizing data that is usually discarded. Extensive experiments across the Atari 2600 and MuJoCo domains on various agents, such as DQN and SAC, achieve up to 383% higher reward ratio, outperforming the same agents without our proposed term, and reducing the experience replay buffer size by up to 96%, significantly improving sample efficiency at a negligible cost.
Authors: Melih Barsbey, Ant\^onio H. Ribeiro, Umut \c{S}im\c{s}ekli, Tolga Birdal
Abstract: Modern neural networks are expected to simultaneously satisfy a host of desirable properties: accurate fitting to training data, generalization to unseen inputs, parameter and computational efficiency, and robustness to adversarial perturbations. While compressibility and robustness have each been studied extensively, a unified understanding of their interaction still remains elusive. In this work, we develop a principled framework to analyze how different forms of compressibility - such as neuron-level sparsity and spectral compressibility - affect adversarial robustness. We show that these forms of compression can induce a small number of highly sensitive directions in the representation space, which adversaries can exploit to construct effective perturbations. Our analysis yields a simple yet instructive robustness bound, revealing how neuron and spectral compressibility impact $L_\infty$ and $L_2$ robustness via their effects on the learned representations. Crucially, the vulnerabilities we identify arise irrespective of how compression is achieved - whether via regularization, architectural bias, or implicit learning dynamics. Through empirical evaluations across synthetic and realistic tasks, we confirm our theoretical predictions, and further demonstrate that these vulnerabilities persist under adversarial training and transfer learning, and contribute to the emergence of universal adversarial perturbations. Our findings show a fundamental tension between structured compressibility and robustness, and suggest new pathways for designing models that are both efficient and secure.
Authors: Albert Matveev, Sanmitra Ghosh, Aamal Hussain, James-Michael Leahy, Michalis Michaelides
Abstract: Operator learning is a powerful paradigm for solving partial differential equations, with Fourier Neural Operators serving as a widely adopted foundation. However, FNOs face significant scalability challenges due to overparameterization and offer no native uncertainty quantification -- a key requirement for reliable scientific and engineering applications. Instead, neural operators rely on post hoc UQ methods that ignore geometric inductive biases. In this work, we introduce DINOZAUR: a diffusion-based neural operator parametrization with uncertainty quantification. Inspired by the structure of the heat kernel, DINOZAUR replaces the dense tensor multiplier in FNOs with a dimensionality-independent diffusion multiplier that has a single learnable time parameter per channel, drastically reducing parameter count and memory footprint without compromising predictive performance. By defining priors over those time parameters, we cast DINOZAUR as a Bayesian neural operator to yield spatially correlated outputs and calibrated uncertainty estimates. Our method achieves competitive or superior performance across several PDE benchmarks while providing efficient uncertainty quantification.
Authors: Moghis Fereidouni, Muhammad Umair Haider, Peizhong Ju, A. B. Siddique
Abstract: A key barrier to interpreting large language models is polysemanticity, where neurons activate for multiple unrelated concepts. Sparse autoencoders (SAEs) have been proposed to mitigate this issue by transforming dense activations into sparse, more interpretable features. While prior work suggests that SAEs promote monosemanticity, no quantitative comparison has examined how concept activation distributions differ between SAEs and their base models. This paper provides the first systematic evaluation of SAEs against base models through activation distribution lens. We introduce a fine-grained concept separability score based on the Jensen-Shannon distance, which captures how distinctly a neuron's activation distributions vary across concepts. Using two large language models (Gemma-2-2B and DeepSeek-R1) and multiple SAE variants across five datasets (including word-level and sentence-level), we show that SAEs reduce polysemanticity and achieve higher concept separability. To assess practical utility, we evaluate concept-level interventions using two strategies: full neuron masking and partial suppression. We find that, compared to base models, SAEs enable more precise concept-level control when using partial suppression. Building on this, we propose Attenuation via Posterior Probabilities (APP), a new intervention method that uses concept-conditioned activation distributions for targeted suppression. APP achieves the smallest perplexity increase while remaining highly effective at concept removal.
Authors: Siddharth Chaudhary, Dev Patel, Maheep Chaudhary, Bennett Browning
Abstract: The quadratic complexity of transformers fundamentally limits reasoning system deployment in resource-constrained and long-context settings. We introduce Hydra, a modular architecture based upon a state-space backbone which adaptively routes between complementary efficiency mechanisms: sparse global attention, mixture-of-experts, and dual memories comprising a reasoning workspace and product key memory. We evaluate a 29M parameter model measuring logical chaining accuracy and throughput on synthetic sequences, plus throughput on WikiText. Ablation studies use component-specific synthetic datasets to isolate individual mechanisms. Hydra achieves $3.01\times$ and $3.0\times$ throughput gains at 8K tokens for synthetic and WikiText datasets, respectively, and $10\times$ accuracy improvements on multi-step logical composition compared to equal-sized transformers. Ablations confirm each component's contribution: sparse attention captures long-range dependencies, experts specialize to input domains, and product key memory enables selective retrieval.
Authors: Ali Ramlaoui, Martin Siron, Inel Djafar, Joseph Musielewicz, Amandine Rossello, Victor Schmidt, Alexandre Duval
Abstract: The development of accurate machine learning interatomic potentials (MLIPs) is limited by the fragmented availability and inconsistent formatting of quantum mechanical trajectory datasets derived from Density Functional Theory (DFT). These datasets are expensive to generate yet difficult to combine due to variations in format, metadata, and accessibility. To address this, we introduce LeMat-Traj, a curated dataset comprising over 120 million atomic configurations aggregated from large-scale repositories, including the Materials Project, Alexandria, and OQMD. LeMat-Traj standardizes data representation, harmonizes results and filters for high-quality configurations across widely used DFT functionals (PBE, PBESol, SCAN, r2SCAN). It significantly lowers the barrier for training transferrable and accurate MLIPs. LeMat-Traj spans both relaxed low-energy states and high-energy, high-force structures, complementing molecular dynamics and active learning datasets. By fine-tuning models pre-trained on high-force data with LeMat-Traj, we achieve a significant reduction in force prediction errors on relaxation tasks. We also present LeMaterial-Fetcher, a modular and extensible open-source library developed for this work, designed to provide a reproducible framework for the community to easily incorporate new data sources and ensure the continued evolution of large-scale materials datasets. LeMat-Traj and LeMaterial-Fetcher are publicly available at https://huggingface.co/datasets/LeMaterial/LeMat-Traj and https://github.com/LeMaterial/lematerial-fetcher.
URLs: https://huggingface.co/datasets/LeMaterial/LeMat-Traj, https://github.com/LeMaterial/lematerial-fetcher.
Authors: Peng Yang, Zhengdong Huang, Zicheng Xie, Wentao Tian, Jingyu Liu, Lunhong Dong
Abstract: Heart rate prediction is vital for personalized health monitoring and fitness, while it frequently faces a critical challenge when deploying in real-world: data heterogeneity. We classify it in two key dimensions: source heterogeneity from fragmented device markets with varying feature sets, and user heterogeneity reflecting distinct physiological patterns across individuals and activities. Existing methods either discard device-specific information, or fail to model user-specific differences, limiting their real-world performance. To address this, we propose a framework that learns latent representations agnostic to both heterogeneity, enabling downstream predictors to work consistently under heterogeneous data patterns. Specifically, we introduce a random feature dropout strategy to handle source heterogeneity, making the model robust to various feature sets. To manage user heterogeneity, we employ a time-aware attention module to capture long-term physiological traits and use a contrastive learning objective to build a discriminative representation space. To reflect the heterogeneous nature of real-world data, we created and publicly released a new benchmark dataset, ParroTao. Evaluations on both ParroTao and the public FitRec dataset show that our model significantly outperforms existing baselines by 17% and 15%, respectively. Furthermore, analysis of the learned representations demonstrates their strong discriminative power, and one downstream application task confirm the practical value of our model.
Authors: Qifu Wen, Xi Zeng, Zihan Zhou, Shuaijun Liu, Mehdi Hosseinzadeh, Ningxin Su, Reza Rawassizadeh
Abstract: Early stopping monitors global validation loss and halts all parameter updates simultaneously, which is computationally costly for large transformers due to the extended time required for validation inference. We propose \textit{GradES}, a novel gradient-based early stopping approach that operates within transformer components (attention projections and Feed-Forward layer matrices). We found that different components converge at varying rates during fine-tuning for both language and vision-language models. \textit{GradES} tracks the magnitude of gradient changes in backpropagation for these matrices during training. When a projection matrix's magnitude of gradient changes fall below a convergence threshold $\tau$, we exclude that projection matrix from further updates individually, eliminating costly validation passes while allowing slow converging matrices to continue learning. \textit{GradES} speeds up training time by 1.57--7.22$\times$ while simultaneously enhancing generalization through early prevention of overfitting, resulting in 1.2\% higher average accuracy in language tasks and 3.88\% on multimodal benchmarks.
Authors: Qifeng Tan (Xi'an Jiaotong University), Shusen Yang (Xi'an Jiaotong University), Xuebin Ren (Xi'an Jiaotong University), Yikai Zhang (Xi'an Jiaotong University)
Abstract: Layer-wise Gaussian mechanisms (LGM) enhance flexibility in differentially private deep learning by injecting noise into partitioned gradient vectors. However, existing methods often rely on heuristic noise allocation strategies, lacking a rigorous understanding of their theoretical grounding in connecting noise allocation to formal privacy-utility tradeoffs. In this paper, we present a unified analytical framework that systematically connects layer-wise noise injection strategies with their implicit optimization objectives and associated privacy budget allocations. Our analysis reveals that several existing approaches optimize ill-posed objectives -- either ignoring inter-layer signal-to-noise ratio (SNR) consistency or leading to inefficient use of the privacy budget. In response, we propose a SNR-Consistent noise allocation strategy that unifies both aspects, yielding a noise allocation scheme that achieves better signal preservation and more efficient privacy budget utilization. Extensive experiments in both centralized and federated learning settings demonstrate that our method consistently outperforms existing allocation strategies, achieving better privacy-utility tradeoffs. Our framework not only offers diagnostic insights into prior methods but also provides theoretical guidance for designing adaptive and effective noise injection schemes in deep models.
Authors: Sergey Pozdnyakov, Philippe Schwaller
Abstract: High-dimensional linear mappings, or linear layers, dominate both the parameter count and the computational cost of most modern deep-learning models. We introduce a general-purpose drop-in replacement, lookup multivariate Kolmogorov-Arnold Networks (lmKANs), which deliver a substantially better trade-off between capacity and inference cost. Our construction expresses a general high-dimensional mapping through trainable low-dimensional multivariate functions. These functions can carry dozens or hundreds of trainable parameters each, and yet it takes only a few multiplications to compute them because they are implemented as spline lookup tables. Empirically, lmKANs reduce inference FLOPs by up to 6.0x while matching the flexibility of MLPs in general high-dimensional function approximation. In another feedforward fully connected benchmark, on the tabular-like dataset of randomly displaced methane configurations, lmKANs enable more than 10x higher H100 throughput at equal accuracy. Within frameworks of Convolutional Neural Networks, lmKAN-based CNNs cut inference FLOPs at matched accuracy by 1.6-2.1x and by 1.7x on the CIFAR-10 and ImageNet-1k datasets, respectively. Our code, including dedicated CUDA kernels, is available online at https://github.com/schwallergroup/lmkan.
Authors: Andy Xu, Rohan Desai, Larry Wang, Gabriel Hope, Ethan Ritz
Abstract: Reinforcement Learning from Verifiable Rewards (RLVR) has emerged as a promising approach to improve correctness in LLMs, however, in many scientific problems, the objective is not necessarily to produce the correct answer, but instead to produce a diverse array of candidates which satisfy a set of constraints. We study this challenge in the context of materials generation. To this end, we introduce PLaID++, an LLM post-trained for stable and property-guided crystal generation. We find that performance hinges on our crystallographic representation and reward formulation. First, we introduce a compact, symmetry-informed Wyckoff text representation which improves computational efficiency and encourages generalization from physical priors. Second, we demonstrate that temperature scaling acts as an entropy regularizer which counteracts mode collapse and encourages exploration. By encoding symmetry constraints directly into text and guiding model outputs towards desirable chemical space, PLaID++ generates structures that are thermodynamically stable, unique, and novel at a $\sim$50\% greater rate than prior methods and conditionally generates structures with desired space group properties. Our work demonstrates the potential of adapting post-training techniques from natural language processing to materials design, paving the way for targeted and efficient discovery of novel materials.
Authors: Long Li, Jiaran Hao, Jason Klein Liu, Zhijian Zhou, Yanting Miao, Wei Pang, Xiaoyu Tan, Wei Chu, Zhe Wang, Shirui Pan, Chao Qu, Yuan Qi
Abstract: A central paradox in fine-tuning Large Language Models (LLMs) with Reinforcement Learning with Verifiable Reward (RLVR) is the frequent degradation of multi-attempt performance (Pass@k) despite improvements in single-attempt accuracy (Pass@1). This is often accompanied by catastrophic forgetting, where models lose previously acquired skills. While various methods have been proposed, the choice and function of the divergence term have been surprisingly unexamined as a proactive solution. We argue that standard RLVR objectives -- both those using the mode-seeking reverse KL-divergence and those forgoing a divergence term entirely -- lack a crucial mechanism for knowledge retention. The reverse-KL actively accelerates this decay by narrowing the policy, while its absence provides no safeguard against the model drifting from its diverse knowledge base. We propose a fundamental shift in perspective: using the divergence term itself as the solution. Our framework, Diversity-Preserving Hybrid RL (DPH-RL), leverages mass-covering f-divergences (like forward-KL and JS-divergence) to function as a rehearsal mechanism. By continuously referencing the initial policy, this approach forces the model to maintain broad solution coverage. Extensive experiments on math and SQL generation demonstrate that DPH-RL not only resolves the Pass@k degradation but improves both Pass@1 and Pass@k in- and out-of-domain. Additionally, DPH-RL is more training-efficient because it computes f-divergence using generator functions, requiring only sampling from the initial policy and no online reference model. Our work highlights a crucial, overlooked axis for improving RLVR, demonstrating that the proper selection of a divergence measure is a powerful tool for building more general and diverse reasoning models.
Authors: Jiadong Hong, Lei Liu, Xinyu Bian, Wenjie Wang, Zhaoyang Zhang
Abstract: We propose the Soft Graph Transformer (SGT), a soft-input-soft-output neural architecture designed for MIMO detection. While Maximum Likelihood (ML) detection achieves optimal accuracy, its exponential complexity makes it infeasible in large systems, and conventional message-passing algorithms rely on asymptotic assumptions that often fail in finite dimensions. Recent Transformer-based detectors show strong performance but typically overlook the MIMO factor graph structure and cannot exploit prior soft information. SGT addresses these limitations by combining self-attention, which encodes contextual dependencies within symbol and constraint subgraphs, with graph-aware cross-attention, which performs structured message passing across subgraphs. Its soft-input interface allows the integration of auxiliary priors, producing effective soft outputs while maintaining computational efficiency. Experiments demonstrate that SGT achieves near-ML performance and offers a flexible and interpretable framework for receiver systems that leverage soft priors.
Authors: Lorenzo Pes, Bojian Yin, Sander Stuijk, Federico Corradi
Abstract: Spiking Neural Networks (SNNs) provide an efficient framework for processing dynamic spatio-temporal signals and for investigating the learning principles underlying biological neural systems. A key challenge in training SNNs is to solve both spatial and temporal credit assignment. The dominant approach for training SNNs is Backpropagation Through Time (BPTT) with surrogate gradients. However, BPTT is in stark contrast with the spatial and temporal locality observed in biological neural systems and leads to high computational and memory demands, limiting efficient training strategies and on-device learning. Although existing local learning rules achieve local temporal credit assignment by leveraging eligibility traces, they fail to address the spatial credit assignment without resorting to auxiliary layer-wise matrices, which increase memory overhead and hinder scalability, especially on embedded devices. In this work, we propose Traces Propagation (TP), a forward-only, memory-efficient, scalable, and fully local learning rule that combines eligibility traces with a layer-wise contrastive loss without requiring auxiliary layer-wise matrices. TP outperforms other fully local learning rules on NMNIST and SHD datasets. On more complex datasets such as DVS-GESTURE and DVS-CIFAR10, TP showcases competitive performance and scales effectively to deeper SNN architectures such as VGG-9, while providing favorable memory scaling compared to prior fully local scalable rules, for datasets with a significant number of classes. Finally, we show that TP is well suited for practical fine-tuning tasks, such as keyword spotting on the Google Speech Commands dataset, thus paving the way for efficient learning at the edge.
Authors: Yasser H. Khalil, Mehdi Setayesh, Hongliang Li
Abstract: Machine unlearning (MU) aims to remove the influence of specific "forget" data from a trained model while preserving its knowledge of the remaining "retain" data. Existing MU methods based on label manipulation or model weight perturbations often achieve limited unlearning effectiveness. To address this, we introduce CoUn, a novel MU framework inspired by the observation that a model retrained from scratch using only retain data classifies forget data based on their semantic similarity to the retain data. CoUn emulates this behavior by adjusting learned data representations through contrastive learning (CL) and supervised learning, applied exclusively to retain data. Specifically, CoUn (1) leverages semantic similarity between data samples to indirectly adjust forget representations using CL, and (2) maintains retain representations within their respective clusters through supervised learning. Extensive experiments across various datasets and model architectures show that CoUn consistently outperforms state-of-the-art MU baselines in unlearning effectiveness. Additionally, integrating our CL module into existing baselines empowers their unlearning effectiveness.
Authors: Yuqing Liu
Abstract: We introduce a novel convolutional neural network architecture, termed the \emph{periodic CNN}, which incorporates periodic boundary conditions into the convolutional layers. Our main theoretical contribution is a rigorous approximation theorem: periodic CNNs can approximate ridge functions depending on $d-1$ linear variables in a $d$-dimensional input space, while such approximation is impossible in lower-dimensional ridge settings ($d-2$ or fewer variables). This result establishes a sharp characterization of the expressive power of periodic CNNs. Beyond the theory, our findings suggest that periodic CNNs are particularly well-suited for problems where data naturally admits a ridge-like structure of high intrinsic dimension, such as image analysis on wrapped domains, physics-informed learning, and materials science. The work thus both expands the mathematical foundation of CNN approximation theory and highlights a class of architectures with surprising and practically relevant approximation capabilities.
Authors: Arya Akhavan, David Janz, El-Mahdi El-Mhamdi
Abstract: We study distributed learning in the context of gradient-free zero-order optimisation and introduce FedZero, a federated zero-order algorithm with sharp theoretical guarantees. Our contributions are threefold. First, in the federated convex setting, we derive high-probability guarantees for regret minimisation achieved by FedZero. Second, in the single-worker regime, corresponding to the classical zero-order framework with two-point feedback, we establish the first high-probability convergence guarantees for convex zero-order optimisation, strengthening previous results that held only in expectation. Third, to establish these guarantees, we develop novel concentration tools: (i) concentration inequalities with explicit constants for Lipschitz functions under the uniform measure on the $\ell_1$-sphere, and (ii) a time-uniform concentration inequality for squared sub-Gamma random variables. These probabilistic results underpin our high-probability guarantees and may also be of independent interest.
Authors: Hangwei Zhang, Chun Kang, Yan Wang, Difan Zou
Abstract: Parameter-efficient fine-tuning (PEFT) of powerful pre-trained models for complex downstream tasks has proven effective in vision and language processing, yet this paradigm remains unexplored in scientific machine learning, where the objective is to model complex physical systems. We conduct the first systematic study of PEFT for pre-trained Large Operator Models (LOMs) obtained by scaling variants of Fourier Neural Operator. First, we observe that the widely used Low-Rank Adaptation (LoRA) yields markedly poorer performance on LOMs than Adapter tuning. Then, we further theoretically establish that stacked LoRA incurs a depth-amplified lower bound on approximation error within Fourier layers, whereas adapters retain universal approximation capacity and, by concentrating parameters on energy-dominant low-frequency modes, attain exponentially decaying error with bottleneck width in the Fourier domain. Motivated by the robust empirical gains of adapters and by our theoretical characterization of PDE solutions as spectrally sparse, we introduce Frequency-Adaptive Adapter (F-Adapter). F-Adapter allocates adapter capacity based on spectral complexity, assigning higher-dimension modules to low-frequency components and lower-dimension modules to high-frequency components. Our F-Adapters establish state-of-the-art (SOTA) results on multiple challenging 3D Navier-Stokes benchmarks, markedly enhancing both generalization and spectral fidelity over LoRA and other PEFT techniques commonly used in LLMs. To the best of our knowledge, this work is the first to explore PEFT for scientific machine-learning and establishes F-Adapter as an effective paradigm for this domain.
Authors: Hong Huang, Decheng Wu, Rui Cen, Guanghua Yu, Zonghang Li, Kai Liu, Jianchen Zhu, Peng Chen, Xue Liu, Dapeng Wu
Abstract: Quantization techniques are essential for the deployment of Large Language Models (LLMs) on edge devices. However, prevailing methods often rely on mixed-precision multiplication that lacks efficient hardware support, making it not feasible. Ternary weight quantization addresses this by constraining weights to {-1, 0, 1}, replacing expensive multiplications with hardware-efficient additions. However, such aggressive compression leads to significant accuracy degradation, even after costly quantization-aware training with massive data. We identify the core issue as deadzone trapping: a large number of weights are trapped at the deadzone boundary. This occurs because these weights receive only noisy, uninformative gradients, preventing stable escape from the deadzone and severely impeding model capacity and optimization. To address this issue, we propose Tequila, a trapping-free quantization optimization method that reactivates deadzone-trapped weights by repurposing them as dynamic biases. This allows the repurposed weights to provide a continuous signal in the forward pass and, critically, receive direct, meaningful gradient signals during backpropagation, thereby enhancing model capacity and optimization with nearly zero inference overhead. Extensive evaluations demonstrate that Tequila outperforms state-of-the-art (SOTA) ternary quantization methods across five benchmarks. Specifically, on the ARC benchmark, it achieves >4% accuracy gain over the SOTA baseline, nearly matching full-precision performance (within <1% gap) with a 3.0x inference speedup. Consequently, Tequila offers a highly practical and efficient implementation for the deployment of advanced LLMs in resource-constrained environments. The code is available at https://github.com/Tencent/AngelSlim.
Authors: Ioannis Mavrothalassitis, Pol Puigdemont, Noam Itzhak Levi, Volkan Cevher
Abstract: Contrary to common belief, we show that gradient ascent-based unconstrained optimization methods frequently fail to perform machine unlearning, a phenomenon we attribute to the inherent statistical dependence between the forget and retain data sets. This dependence, which can manifest itself even as simple correlations, undermines the misconception that these sets can be independently manipulated during unlearning. We provide empirical and theoretical evidence showing these methods often fail precisely due to this overlooked relationship. For random forget sets, this dependence means that degrading forget set metrics (which, for a retrained model, should mirror test set metrics) inevitably harms overall test performance. Going beyond random sets, we consider logistic regression as an instructive example where a critical failure mode emerges: inter-set dependence causes gradient descent-ascent iterations to progressively diverge from the ideal retrained model. Strikingly, these methods can converge to solutions that are not only far from the retrained ideal but are potentially even further from it than the original model itself, rendering the unlearning process actively detrimental. A toy example further illustrates how this dependence can trap models in inferior local minima, inescapable via finetuning. Our findings highlight that the presence of such statistical dependencies, even when manifest only as correlations, can be sufficient for ascent-based unlearning to fail. Our theoretical insights are corroborated by experiments on complex neural networks, demonstrating that these methods do not perform as expected in practice due to this unaddressed statistical interplay.
Authors: Alessio Cristofoletto, Cesare Rollo, Giovanni Birolo, Piero Fariselli
Abstract: We introduce DeepFHT, a survival-analysis framework that couples deep neural networks with first hitting time (FHT) distributions from stochastic process theory. Time to event is represented as the first passage of a latent diffusion process to an absorbing boundary. A neural network maps input variables to physically meaningful parameters including initial condition, drift, and diffusion, within a chosen FHT process such as Brownian motion, both with drift and driftless. This yields closed- form survival and hazard functions and captures time-varying risk without assuming proportional- hazards. We compare DeepFHT with Cox regression using synthetic and real-world datasets. The method achieves predictive accuracy on par with the state-of-the-art approach, while maintaining a physics- based interpretable parameterization that elucidates the relation between input features and risk. This combination of stochastic process theory and deep learning provides a principled avenue for modeling survival phenomena in complex systems
Authors: Xin-Qiang Cai, Wei Wang, Feng Liu, Tongliang Liu, Gang Niu, Masashi Sugiyama
Abstract: Reinforcement Learning with Verifiable Rewards (RLVR) trains policies against automated verifiers to avoid costly human labeling. To reduce vulnerability to verifier hacking, many RLVR systems collapse rewards to binary $\{0,1\}$ during training. This choice carries a cost: it introduces \textit{false negatives} (rejecting correct answers, FNs) and \textit{false positives} (accepting incorrect ones, FPs). For instance, a rule-based checker may mark the correct fraction $\frac{12}{36}$ as wrong when compared against the canonical $\frac{1}{3}$ due to brittle parsing/equivalence rules (FN), while a large language model (LLM) judges can be gamed by superficial cues or even a single adversarial token, yielding inflated correctness for wrong solutions (FP). We formalize verifier unreliability by modeling the verifier as a stochastic reward channel with asymmetric noise rates. From this abstraction, we derive two correction algorithms for verifier errors. The first is a \textit{backward} correction that de-biases the observed binary reward to recover an \textit{unbiased} estimator of the clean policy gradient. The second is a \textit{forward} correction that reweights score-function terms so that the expected update direction aligns with the \textit{clean gradient}; notably, it requires only the FN rate. We implement both as lightweight hooks in a group relative policy optimization (GRPO)-based RLVR pipeline and evaluate them on math-reasoning models and benchmarks. Across models and datasets, both corrections improve over uncorrected training; the forward variant converges faster and remains stable under heavier noise. Finally, we show a practical appeal mechanism in which a lightweight LLM verifier estimates the FN rate online by rechecking rule-based negatives, obtaining outperformance compared with other state-of-the-art contenders.
Authors: Avichal Goel, Yoon Kim, Nir Shavit, Tony T. Wang
Abstract: Finetuning (pretrained) language models is a standard approach for updating their internal parametric knowledge and specializing them to new tasks and domains. However, the corresponding model weight changes ("weight diffs") are not generally interpretable. While inspecting the finetuning dataset can give a sense of how the model might have changed, these datasets are often not publicly available or are too large to work with directly. Towards the goal of comprehensively understanding weight diffs in natural language, we introduce Diff Interpretation Tuning (DIT), a method that trains models to describe their own finetuning-induced modifications. Our approach uses synthetic, labeled weight diffs to train a DIT-adapter, which can be applied to a compatible finetuned model to make it describe how it has changed. We demonstrate in two proof-of-concept settings (reporting hidden behaviors and summarizing finetuned knowledge) that our method enables models to describe their finetuning-induced modifications using accurate natural language descriptions.
Authors: Anushiya Arunan, Yan Qin, Xiaoli Li, U-Xuan Tan, H. Vincent Poor, Chau Yuen
Abstract: Accurate battery capacity estimation is key to alleviating consumer concerns about battery performance and reliability of electric vehicles (EVs). However, practical data limitations imposed by stringent privacy regulations and labeled data shortages hamper the development of generalizable capacity estimation models that remain robust to real-world data distribution shifts. While self-supervised learning can leverage unlabeled data, existing techniques are not particularly designed to learn effectively from challenging field data -- let alone from privacy-friendly data, which are often less feature-rich and noisier. In this work, we propose a first-of-its-kind capacity estimation model based on self-supervised pre-training, developed on a large-scale dataset of privacy-friendly charging data snippets from real-world EV operations. Our pre-training framework, snippet similarity-weighted masked input reconstruction, is designed to learn rich, generalizable representations even from less feature-rich and fragmented privacy-friendly data. Our key innovation lies in harnessing contrastive learning to first capture high-level similarities among fragmented snippets that otherwise lack meaningful context. With our snippet-wise contrastive learning and subsequent similarity-weighted masked reconstruction, we are able to learn rich representations of both granular charging patterns within individual snippets and high-level associative relationships across different snippets. Bolstered by this rich representation learning, our model consistently outperforms state-of-the-art baselines, achieving 31.9% lower test error than the best-performing benchmark, even under challenging domain-shifted settings affected by both manufacturer and age-induced distribution shifts. Source code is available at https://github.com/en-research/GenEVBattery.
Authors: Pafue Christy Nganjimi, Andrew Soltan, Danielle Belgrave, Lei Clifton, David A. Clifton, Anshul Thakur
Abstract: Dataset condensation (DC) enables the creation of compact, privacy-preserving synthetic datasets that can match the utility of real patient records, supporting democratised access to highly regulated clinical data for developing downstream clinical models. State-of-the-art DC methods supervise synthetic data by aligning the training dynamics of models trained on real and those trained on synthetic data, typically using full stochastic gradient descent (SGD) trajectories as alignment targets; however, these trajectories are often noisy, high-curvature, and storage-intensive, leading to unstable gradients, slow convergence, and substantial memory overhead. We address these limitations by replacing full SGD trajectories with smooth, low-loss parametric surrogates, specifically quadratic B\'ezier curves that connect the initial and final model states from real training trajectories. These mode-connected paths provide noise-free, low-curvature supervision signals that stabilise gradients, accelerate convergence, and eliminate the need for dense trajectory storage. We theoretically justify B\'ezier-mode connections as effective surrogates for SGD paths and empirically show that the proposed method outperforms state-of-the-art condensation approaches across five clinical datasets, yielding condensed datasets that enable clinically effective model development.
Authors: Zhongqi Yue, Weishi Wang, Yundaichuan Zhan, Juncheng Li, Daniel Dahlmeier, Fredrik D. Johansson
Abstract: Large Language Models (LLMs) are powerful reasoners in natural language, but their actions are typically confined to outputting vocabulary tokens. As a result, interactions with external environments -- such as symbolic operators or simulators -- must be expressed through text in predefined formats, parsed, and routed to external interfaces. This overloads the model's language with both reasoning and control duties, and requires a hand-crafted parser, external to the LLM. To address this, we decouple environment interactions from language by internalizing them in an Expanded Action space (ExpA), beyond the vocabulary. The model starts reasoning in the default language environment, but may trigger routing actions and switch to an external environment at any time. From there, the model can only invoke environment-specific actions, receive feedback from the environment, and potentially route back to language as a result. To promote effective exploration of the expanded action space and new environments, we introduce ExpA Reinforcement Learning (EARL) with counterfactual policy optimization. On tasks requiring multi-turn interactions and contingent planning, EARL outperforms strong baselines with vocabulary-constrained actions. It performs robustly across calculator-based multi-task learning and, in the partially observed sorting problem, achieves perfect Sort-4 accuracy while self-discovering an efficient algorithm competitive with classical designs.
Authors: Xiang Zhang, Jiaqi Wei, Zijie Qiu, Sheng Xu, Zhi Jin, ZhiQiang Gao, Nanqing Dong, Siqi Sun
Abstract: Autoregressive (AR) models, common in sequence generation, are limited in many biological tasks such as de novo peptide sequencing and protein modeling by their unidirectional nature, failing to capture crucial global bidirectional token dependencies. Non-Autoregressive (NAR) models offer holistic, bidirectional representations but face challenges with generative coherence and scalability. To transcend this, we propose a hybrid framework enhancing AR generation by dynamically integrating rich contextual information from non-autoregressive mechanisms. Our approach couples a shared input encoder with two decoders: a non-autoregressive one learning latent bidirectional biological features, and an AR decoder synthesizing the biological sequence by leveraging these bidirectional features. A novel cross-decoder attention module enables the AR decoder to iteratively query and integrate these bidirectional features, enriching its predictions. This synergy is cultivated via a tailored training strategy with importance annealing for balanced objectives and cross-decoder gradient blocking for stable, focused learning. Evaluations on a demanding nine-species benchmark of de novo peptide sequencing show that our model substantially surpasses AR and NAR baselines. It uniquely harmonizes AR stability with NAR contextual awareness, delivering robust, superior performance on diverse downstream data. This research advances biological sequence modeling techniques and contributes a novel architectural paradigm for augmenting AR models with enhanced bidirectional understanding for complex sequence generation. Code is available at https://github.com/BEAM-Labs/denovo.
Authors: Luca Scimeca, Thomas Jiralerspong, Berton Earnshaw, Jason Hartford, Yoshua Bengio
Abstract: Diffusion Probabilistic Models (DPMs) have achieved strong generative performance, yet their inductive biases remain largely implicit. In this work, we aim to build inductive biases into the training and sampling of diffusion models to better accommodate the target distribution of the data to model. We introduce an anisotropic noise operator that shapes these biases by replacing the isotropic forward covariance with a structured, frequency-diagonal covariance. This operator unifies band-pass masks and power-law weightings, allowing us to emphasize or suppress designated frequency bands, while keeping the forward process Gaussian. We refer to this as spectrally anisotropic Gaussian diffusion (SAGD). In this work, we derive the score relation for anisotropic covariances and show that, under full support, the learned score converges to the true data score as $t\!\to\!0$, while anisotropy reshapes the probability-flow path from noise to data. Empirically, we show the induced anisotropy outperforms standard diffusion across several vision datasets, and enables selective omission: learning while ignoring known corruptions confined to specific bands. Together, these results demonstrate that carefully designed anisotropic forward noise provides a simple, yet principled, handle to tailor inductive bias in DPMs.
Authors: Jiaxi Zhuang, Yaorui Shi, Jue Hou, Yunong He, Mingwei Ye, Mingjun Xu, Yuming Su, Linfeng Zhang, Ying Qian, Linfeng Zhang, Guolin Ke, Hengxing Cai
Abstract: Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional machine learning models struggle with task transferability, while specialized molecular language models provide little insight into their decision-making processes. To address these limitations, we propose \textbf{MPPReasoner}, a multimodal large language model that incorporates chemical reasoning for molecular property prediction. Our approach, built upon Qwen2.5-VL-7B-Instruct, integrates molecular images with SMILES strings to enable comprehensive molecular understanding. We develop a two-stage training strategy: supervised fine-tuning (SFT) using 16,000 high-quality reasoning trajectories generated through expert knowledge and multiple teacher models, followed by Reinforcement Learning from Principle-Guided Rewards (RLPGR). RLPGR employs verifiable, rule-based rewards that systematically evaluate chemical principle application, molecular structure analysis, and logical consistency through computational verification. Extensive experiments across 8 datasets demonstrate significant performance improvements, with MPPReasoner outperforming the best baselines by 7.91\% and 4.53\% on in-distribution and out-of-distribution tasks respectively. MPPReasoner exhibits exceptional cross-task generalization and generates chemically sound reasoning paths that provide valuable insights into molecular property analysis, substantially enhancing both interpretability and practical utility for chemists. Code is available at https://anonymous.4open.science/r/MPPReasoner-12687.
Authors: Shaharyar Ahmed Khan Tareen, Filza Khan Tareen
Abstract: Deep neural networks (DNNs) have provided brilliant performance across various tasks. However, this success often comes at the cost of unnecessarily large model sizes, high computational demands, and substantial memory footprints. Typically, powerful architectures are trained at full depths but not all datasets or tasks require such high model capacity. Training very deep architectures on relatively low-complexity datasets frequently leads to wasted computation, unnecessary energy consumption, and excessive memory usage, which in turn makes deployment of models on resource-constrained devices impractical. To address this problem, we introduce Optimally Deep Networks (ODNs), which provide a balance between model depth and task complexity. Specifically, we propose a NAS like training strategy called progressive depth expansion, which begins by training deep networks at shallower depths and incrementally increases their depth as the earlier blocks converge, continuing this process until the target accuracy is reached. ODNs use only the optimal depth for the given datasets, removing redundant layers. This cuts down future training and inference costs, lowers the memory footprint, enhances computational efficiency, and facilitates deployment on edge devices. Empirical results show that the optimal depths of ResNet-18 and ResNet-34 for MNIST and SVHN, achieve up to 98.64 % and 96.44 % reduction in memory footprint, while maintaining a competitive accuracy of 99.31 % and 96.08 %, respectively.
Authors: Kiattikun Chobtham, Kanoksri Sarinnapakorn, Kritanai Torsri, Prattana Deeprasertkul, Jirawan Kamma
Abstract: Accurate rainfall forecasting, particularly for extreme events, remains a significant challenge in climatology and the Earth system. This paper presents novel physics-informed Graph Neural Networks (GNNs) combined with extreme-value analysis techniques to improve gauge-station rainfall predictions across Thailand. The model leverages a graph-structured representation of gauge stations to capture complex spatiotemporal patterns, and it offers explainability through teleconnections. We preprocess relevant climate indices that potentially influence regional rainfall. The proposed Graph Attention Network with Long Short-Term Memory (Attention-LSTM) applies the attention mechanism using initial edge features derived from simple orographic-precipitation physics formulation. The embeddings are subsequently processed by LSTM layers. To address extremes, we perform Peak-Over-Threshold (POT) mapping using the novel Spatial Season-aware Generalized Pareto Distribution (GPD) method, which overcomes limitations of traditional machine-learning models. Experiments demonstrate that our method outperforms well-established baselines across most regions, including areas prone to extremes, and remains strongly competitive with the state of the art. Compared with the operational forecasting system SEAS5, our real-world application improves extreme-event prediction and offers a practical enhancement to produce high-resolution maps that support decision-making in long-term water management.
Authors: Ruben Belo, Marta Guimaraes, Claudia Soares
Abstract: Large Language Models are susceptible to jailbreak attacks that bypass built-in safety guardrails (e.g., by tricking the model with adversarial prompts). We propose Concept Alignment and Concept Manipulation CALM, an inference-time method that suppresses harmful concepts by modifying latent representations of the last layer of the model, without retraining. Leveraging concept whitening technique from Computer Vision combined with orthogonal projection, CALM removes unwanted latent directions associated with harmful content while preserving model performance. Experiments show that CALM reduces harmful outputs and outperforms baseline methods in most metrics, offering a lightweight approach to AI safety with no additional training data or model fine-tuning, while incurring only a small computational overhead at inference.
Authors: Joshua R. Tempelman, Adam J. Wachtor, Eric B. Flynn
Abstract: Automated ultrasonic weld inspection remains a significant challenge in the nondestructive evaluation (NDE) community to factors such as limited training data (due to the complexity of curating experimental specimens or high-fidelity simulations) and environmental volatility of many industrial settings (resulting in the corruption of on-the-fly measurements). Thus, an end-to-end machine learning (ML) workflow for acoustic weld inspection in realistic (i.e., industrial) settings has remained an elusive goal. This work addresses the challenges of data curation and signal corruption by proposing workflow consisting of a reduced-order modeling scheme, diffusion based distribution alignment, and U-Net-based segmentation and inversion. A reduced-order Helmholtz model based on Lamb wave theory is used to generate a comprehensive dataset over varying weld heterogeneity and crack defects. The relatively inexpensive low-order solutions provide a robust training dateset for inversion models which are refined through a transfer learning stage using a limited set of full 3D elastodynamic simulations. To handle out-of-distribution (OOD) real-world measurements with varying and unpredictable noise distributions, i.e., Laser Doppler Vibrometry scans, guided diffusion produces in-distribution representations of OOD experimental LDV scans which are subsequently processed by the inversion models. This integrated framework provides an end-to-end solution for automated weld inspection on real data.
Authors: Lina Alkarmi, Ziyuan Huang, Mingyan Liu
Abstract: Algorithmic decision making is increasingly prevalent, but often vulnerable to strategic manipulation by agents seeking a favorable outcome. Prior research has shown that classifier abstention (allowing a classifier to decline making a decision due to insufficient confidence) can significantly increase classifier accuracy. This paper studies abstention within a strategic classification context, exploring how its introduction impacts strategic agents' responses and how principals should optimally leverage it. We model this interaction as a Stackelberg game where a principal, acting as the classifier, first announces its decision policy, and then strategic agents, acting as followers, manipulate their features to receive a desired outcome. Here, we focus on binary classifiers where agents manipulate observable features rather than their true features, and show that optimal abstention ensures that the principal's utility (or loss) is no worse than in a non-abstention setting, even in the presence of strategic agents. We also show that beyond improving accuracy, abstention can also serve as a deterrent to manipulation, making it costlier for agents, especially those less qualified, to manipulate to achieve a positive outcome when manipulation costs are significant enough to affect agent behavior. These results highlight abstention as a valuable tool for reducing the negative effects of strategic behavior in algorithmic decision making systems.
Authors: Dongkwan Lee, Junhoo Lee, Nojun Kwak
Abstract: We introduce the Deep Edge Filter, a novel approach that applies high-pass filtering to deep neural network features to improve model generalizability. Our method is motivated by our hypothesis that neural networks encode task-relevant semantic information in high-frequency components while storing domain-specific biases in low-frequency components of deep features. By subtracting low-pass filtered outputs from original features, our approach isolates generalizable representations while preserving architectural integrity. Experimental results across diverse domains such as Vision, Text, 3D, and Audio demonstrate consistent performance improvements regardless of model architecture and data modality. Analysis reveals that our method induces feature sparsification and effectively isolates high-frequency components, providing empirical validation of our core hypothesis. The code is available at https://github.com/dongkwani/DeepEdgeFilter.
Authors: Guangyi Chen, Yunlong Deng, Peiyuan Zhu, Yan Li, Yifan Shen, Zijian Li, Kun Zhang
Abstract: Causal Representation Learning (CRL) aims to uncover the data-generating process and identify the underlying causal variables and relations, whose evaluation remains inherently challenging due to the requirement of known ground-truth causal variables and causal structure. Existing evaluations often rely on either simplistic synthetic datasets or downstream performance on real-world tasks, generally suffering a dilemma between realism and evaluative precision. In this paper, we introduce a new benchmark for CRL using high-fidelity simulated visual data that retains both realistic visual complexity and, more importantly, access to ground-truth causal generating processes. The dataset comprises around 200 thousand images and 3 million video frames across 24 sub-scenes in four domains: static image generation, dynamic physical simulations, robotic manipulations, and traffic situation analysis. These scenarios range from static to dynamic settings, simple to complex structures, and single to multi-agent interactions, offering a comprehensive testbed that hopefully bridges the gap between rigorous evaluation and real-world applicability. In addition, we provide flexible access to the underlying causal structures, allowing users to modify or configure them to align with the required assumptions in CRL, such as available domain labels, temporal dependencies, or intervention histories. Leveraging this benchmark, we evaluated representative CRL methods across diverse paradigms and offered empirical insights to assist practitioners and newcomers in choosing or extending appropriate CRL frameworks to properly address specific types of real problems that can benefit from the CRL perspective. Welcome to visit our: Project page:https://causal-verse.github.io/, Dataset:https://huggingface.co/CausalVerse.
URLs: https://causal-verse.github.io/,, https://huggingface.co/CausalVerse.
Authors: Chanuka A. S. Hewa Kaluannakkage, Rajkumar Buyya
Abstract: Federated learning promises to revolutionize machine learning by enabling collaborative model training without compromising data privacy. However, practical adaptability can be limited by critical factors, such as the participation dilemma. Participating entities are often unwilling to contribute to a learning system unless they receive some benefits, or they may pretend to participate and free-ride on others. This chapter identifies the fundamental challenges in designing incentive mechanisms for federated learning systems. It examines how foundational concepts from economics and game theory can be applied to federated learning, alongside technology-driven solutions such as blockchain and deep reinforcement learning. This work presents a comprehensive taxonomy that thoroughly covers both centralized and decentralized architectures based on the aforementioned theoretical concepts. Furthermore, the concepts described are presented from an application perspective, covering emerging industrial applications, including healthcare, smart infrastructure, vehicular networks, and blockchain-based decentralized systems. Through this exploration, this chapter demonstrates that well-designed incentive mechanisms are not merely optional features but essential components for the practical success of federated learning. This analysis reveals both the promising solutions that have emerged and the significant challenges that remain in building truly sustainable, fair, and robust federated learning ecosystems.
Authors: Qiaozhe Zhang, Ruijie Zhang, Jun Sun, Yingzhuang Liu
Abstract: Network pruning is a commonly used measure to alleviate the storage and computational burden of deep neural networks. However, the fundamental limit of network pruning is still lacking. To close the gap, in this work we'll take a first-principles approach, i.e. we'll directly impose the sparsity constraint on the loss function and leverage the framework of statistical dimension in convex geometry, thus enabling us to characterize the sharp phase transition point, which can be regarded as the fundamental limit of the pruning ratio. Through this limit, we're able to identify two key factors that determine the pruning ratio limit, namely, weight magnitude and network sharpness. Generally speaking, the flatter the loss landscape or the smaller the weight magnitude, the smaller pruning ratio. Moreover, we provide efficient countermeasures to address the challenges in the computation of the pruning limit, which mainly involves the accurate spectrum estimation of a large-scale and non-positive Hessian matrix. Moreover, through the lens of the pruning ratio threshold, we can also provide rigorous interpretations on several heuristics in existing pruning algorithms. Extensive experiments are performed which demonstrate that our theoretical pruning ratio threshold coincides very well with the experiments. All codes are available at: https://github.com/QiaozheZhang/Global-One-shot-Pruning
URLs: https://github.com/QiaozheZhang/Global-One-shot-Pruning
Authors: Padmaksha Roy, Tyler Cody, Himanshu Singhal, Kevin Choi, Ming Jin
Abstract: Zero-day anomaly detection is critical in industrial applications where novel, unforeseen threats can compromise system integrity and safety. Traditional detection systems often fail to identify these unseen anomalies due to their reliance on in-distribution data. Domain generalization addresses this gap by leveraging knowledge from multiple known domains to detect out-of-distribution events. In this work, we introduce a multi-task representation learning technique that fuses information across related domains into a unified latent space. By jointly optimizing classification, reconstruction, and mutual information regularization losses, our method learns a minimal(bottleneck), domain-invariant representation that discards spurious correlations. This latent space decorrelation enhances generalization, enabling the detection of anomalies in unseen domains. Our experimental results demonstrate significant improvements in zero-day or novel anomaly detection across diverse anomaly detection datasets.
Authors: Semih Cayci, Atilla Eryilmaz
Abstract: Solving partially observable Markov decision processes (POMDPs) remains a fundamental challenge in reinforcement learning (RL), primarily due to the curse of dimensionality induced by the non-stationarity of optimal policies. In this work, we study a natural actor-critic (NAC) algorithm that integrates recurrent neural network (RNN) architectures into a natural policy gradient (NPG) method and a temporal difference (TD) learning method. This framework leverages the representational capacity of RNNs to address non-stationarity in RL to solve POMDPs while retaining the statistical and computational efficiency of natural gradient methods in RL. We provide non-asymptotic theoretical guarantees for this method, including bounds on sample and iteration complexity to achieve global optimality up to function approximation. Additionally, we characterize pathological cases that stem from long-term dependencies, thereby explaining limitations of RNN-based policy optimization for POMDPs.
Authors: Andrea Montanari, Kangjie Zhou
Abstract: Given $d$-dimensional standard Gaussian vectors $\boldsymbol{x}_1,\dots, \boldsymbol{x}_n$, we consider the set of all empirical distributions of its $m$-dimensional projections, for $m$ a fixed constant. Diaconis and Freedman (1984) proved that, if $n/d\to \infty$, all such distributions converge to the standard Gaussian distribution. In contrast, we study the proportional asymptotics, whereby $n,d\to \infty$ with $n/d\to \alpha \in (0, \infty)$. In this case, the projection of the data points along a typical random subspace is again Gaussian, but the set $\mathscr{F}_{m,\alpha}$ of all probability distributions that are asymptotically feasible as $m$-dimensional projections contains non-Gaussian distributions corresponding to exceptional subspaces. Non-rigorous methods from statistical physics yield an indirect characterization of $\mathscr{F}_{m,\alpha}$ in terms of a generalized Parisi formula. Motivated by the goal of putting this formula on a rigorous basis, and to understand whether these projections can be found efficiently, we study the subset $\mathscr{F}^{\rm alg}_{m,\alpha}\subseteq \mathscr{F}_{m,\alpha}$ of distributions that can be realized by a class of iterative algorithms. We prove that this set is characterized by a certain stochastic optimal control problem, and obtain a dual characterization of this problem in terms of a variational principle that extends Parisi's formula. As a byproduct, we obtain computationally achievable values for a class of random optimization problems including `generalized spherical perceptron' models.
Authors: Christian Tinauer, Maximilian Sackl, Rudolf Stollberger, Reinhold Schmidt, Stefan Ropele, Christian Langkammer
Abstract: Objectives: High classification accuracy of Alzheimer's disease (AD) from structural MRI has been achieved using deep neural networks, yet the specific image features contributing to these decisions remain unclear. In this study, the contributions of T1-weighted (T1w) gray-white matter texture, volumetric information, and preprocessing -- particularly skull-stripping -- were systematically assessed. Methods: A dataset of 990 matched T1w MRIs from AD patients and cognitively normal controls from the ADNI database were used. Preprocessing was varied through skull-stripping and intensity binarization to isolate texture and shape contributions. A 3D convolutional neural network was trained on each configuration, and classification performance was compared using exact McNemar tests with discrete Bonferroni-Holm correction. Feature relevance was analyzed using Layer-wise Relevance Propagation, image similarity metrics, and spectral clustering of relevance maps. Results: Despite substantial differences in image content, classification accuracy, sensitivity, and specificity remained stable across preprocessing conditions. Models trained on binarized images preserved performance, indicating minimal reliance on gray-white matter texture. Instead, volumetric features -- particularly brain contours introduced through skull-stripping -- were consistently used by the models. Conclusions: This behavior reflects a shortcut learning phenomenon, where preprocessing artifacts act as potentially unintended cues. The resulting Clever Hans effect emphasizes the critical importance of interpretability tools to reveal hidden biases and to ensure robust and trustworthy deep learning in medical imaging.
Authors: Yue Liu, Hongcheng Gao, Shengfang Zhai, Yufei He, Jun Xia, Zhengyu Hu, Yulin Chen, Xihong Yang, Jiaheng Zhang, Stan Z. Li, Hui Xiong, Bryan Hooi
Abstract: As LLMs increasingly impact safety-critical applications, ensuring their safety using guardrails remains a key challenge. This paper proposes GuardReasoner, a new safeguard for LLMs, by guiding the guard model to learn to reason. Concretely, we first create the GuardReasonerTrain dataset, which consists of 127K samples with 460K detailed reasoning steps. Then, we introduce reasoning SFT to unlock the reasoning capability of guard models. In addition, we present hard sample DPO to further strengthen their reasoning ability. In this manner, GuardReasoner achieves better performance, explainability, and generalizability. Extensive experiments and analyses on 13 benchmarks of 3 guardrail tasks demonstrate its superiority. Remarkably, GuardReasoner 8B surpasses GPT-4o+CoT by 5.74% and LLaMA Guard 3 8B by 20.84% F1 score on average. We release the training data, code, and models with different scales (1B, 3B, 8B) of GuardReasoner : https://github.com/yueliu1999/GuardReasoner/.
Authors: Hansheng Jiang, Chunlin Sun, Zuo-Jun Max Shen
Abstract: We consider a network inventory system motivated by one-way, on-demand vehicle sharing services. Under uncertain and correlated network demand, the service operator periodically repositions vehicles to match a fixed supply with spatial customer demand while minimizing costs. Finding an optimal repositioning policy in such a general inventory network is analytically and computationally challenging. We introduce a base-stock repositioning policy as a multidimensional generalization of the classical inventory rule to $n$ locations, and we establish its asymptotic optimality under two practically relevant regimes. We present exact reformulations that enable efficient computation of the best base-stock policy in an offline setting with historical data. In the online setting, we illustrate the challenges of learning with censored data in networked systems through a regret lower bound analysis and by demonstrating the suboptimality of alternative algorithmic approaches. We propose a Surrogate Optimization and Adaptive Repositioning algorithm and prove that it attains an optimal regret of $O(n^{2.5} \sqrt{T})$, which matches the regret lower bound in $T$ with polynomial dependence on $n$. Our work highlights the critical role of inventory repositioning in the viability of shared mobility businesses and illuminates the inherent challenges posed by data and network complexity. Our results demonstrate that simple, interpretable policies, such as the state-independent base-stock policies we analyze, can provide significant practical value and achieve near-optimal performance.
Authors: Xiaole Zhang, Peiyu Zhang, Xiongye Xiao, Shixuan Li, Vasileios Tzoumas, Vijay Gupta, Paul Bogdan
Abstract: Integer-order calculus often falls short in capturing the long-range dependencies and memory effects found in many real-world processes. Fractional calculus addresses these gaps via fractional-order integrals and derivatives, but fractional-order dynamical systems pose substantial challenges in system identification and optimal control due to the lack of standard control methodologies. In this paper, we theoretically derive the optimal control via linear quadratic regulator (LQR) for fractional-order linear time-invariant (FOLTI) systems and develop an end-to-end deep learning framework based on this theoretical foundation. Our approach establishes a rigorous mathematical model, derives analytical solutions, and incorporates deep learning to achieve data-driven optimal control of FOLTI systems. Our key contributions include: (i) proposing an innovative system identification method control strategy for FOLTI systems, (ii) developing the first end-to-end data-driven learning framework, Fractional-Order Learning for Optimal Control (FOLOC), that learns control policies from observed trajectories, and (iii) deriving a theoretical analysis of sample complexity to quantify the number of samples required for accurate optimal control in complex real-world problems. Experimental results indicate that our method accurately approximates fractional-order system behaviors without relying on Gaussian noise assumptions, pointing to promising avenues for advanced optimal control.
Authors: B\'alint T\'oth, Dominik Senti, Thorir Mar Ingolfsson, Jeffrey Zweidler, Alexandre Elsig, Luca Benini, Yawei Li
Abstract: Blood pressure (BP) is a key indicator of cardiovascular health. As hypertension remains a global cause of morbidity and mortality, accurate, continuous, and non-invasive BP monitoring is therefore of paramount importance. Photoplethysmography (PPG) and electrocardiography (ECG) can potentially enable continuous BP monitoring, yet training accurate and robust machine learning (ML) models remains challenging due to variability in data quality and patient-specific factors. Recently, multiple research groups explored Electroencephalographic (EEG)--based foundation models and demonstrated their exceptional ability to learn rich temporal resolution. Considering the morphological similarities between different biosignals, the question arises of whether a model pre-trained on one modality can effectively be exploited to improve the accuracy of a different signal type. In this work, we take an initial step towards generalized biosignal foundation models by investigating whether model representations learned from abundant EEG data can effectively be transferred to ECG/PPG data solely with fine-tuning, without the need for large-scale additional pre-training, for the BP estimation task. Evaluations on the MIMIC-III and VitalDB datasets demonstrate that our approach achieves near state-of-the-art accuracy for diastolic BP (mean absolute error of 1.57 mmHg) and surpasses by 1.5x the accuracy of prior works for systolic BP (mean absolute error 2.72 mmHg). Additionally, we perform dynamic INT8 quantization, reducing the smallest model size by over 3.5x (from 13.73 MB down to 3.83 MB) while preserving performance, thereby enabling unobtrusive, real-time BP monitoring on resource-constrained wearable devices.
Authors: Jhonathan Navott, Daniel Jenson, Seth Flaxman, Elizaveta Semenova
Abstract: Gaussian Processes (GPs) provide a flexible and statistically principled foundation for modelling spatiotemporal phenomena, but their $O(N^3)$ scaling makes them intractable for large datasets. Approximate methods such as variational inference (VI), inducing points (sparse GPs), low-rank factorizations (RFFs), local factorizations and approximations (INLA), improve scalability but trade off accuracy or flexibility. We introduce DeepRV, a neural-network surrogate that closely matches full GP accuracy including hyperparameter estimates, while reducing computational complexity to $O(N^2)$, increasing scalability and inference speed. DeepRV serves as a drop-in replacement for GP prior realisations in e.g. MCMC-based probabilistic programming pipelines, preserving full model flexibility. Across simulated benchmarks, non-separable spatiotemporal GPs, and a real-world application to education deprivation in London (n = 4,994 locations), DeepRV achieves the highest fidelity to exact GPs while substantially accelerating inference. Code is provided in the accompanying ZIP archive, with all experiments run on a single consumer-grade GPU to ensure accessibility for practitioners.
Authors: My Le, Luana Ruiz, Souvik Dhara
Abstract: Learning node representations is a fundamental problem in graph machine learning. While existing embedding methods effectively preserve local similarity measures, they often fail to capture global functions like graph distances. Inspired by Bourgain's seminal work on Hilbert space embeddings of metric spaces (1985), we study the performance of local distance-preserving node embeddings. Known as landmark-based algorithms, these embeddings approximate pairwise distances by computing shortest paths from a small subset of reference nodes called landmarks. Our main theoretical contribution shows that random graphs, such as Erdos-Renyi random graphs, require lower dimensions in landmark-based embeddings compared to worst-case graphs. Empirically, we demonstrate that the GNN-based approximations for the distances to landmarks generalize well to larger real-world networks, offering a scalable and transferable alternative for graph representation learning.
Authors: Kenan Tang, Yanhong Li, Yao Qin
Abstract: Prompt-based models have demonstrated impressive prompt-following capability at image editing tasks. However, the models still struggle with following detailed editing prompts or performing local edits. Specifically, global image quality often deteriorates immediately after a single editing step. To address these challenges, we introduce SPICE, a training-free workflow that accepts arbitrary resolutions and aspect ratios, accurately follows user requirements, and consistently improves image quality during more than 100 editing steps, while keeping the unedited regions intact. By synergizing the strengths of a base diffusion model and a Canny edge ControlNet model, SPICE robustly handles free-form editing instructions from the user. On a challenging realistic image-editing dataset, SPICE quantitatively outperforms state-of-the-art baselines and is consistently preferred by human annotators. We release the workflow implementation for popular diffusion model Web UIs to support further research and artistic exploration.
Authors: Liam Schoneveld, Zhe Chen, Davide Davoli, Jiapeng Tang, Saimon Terazawa, Ko Nishino, Matthias Nie{\ss}ner
Abstract: Accurate, real-time 3D reconstruction of human heads from monocular images and videos underlies numerous visual applications. As 3D ground truth data is hard to come by at scale, previous methods have sought to learn from abundant 2D videos in a self-supervised manner. Typically, this involves the use of differentiable mesh rendering, which is effective but faces limitations. To improve on this, we propose SHeaP (Self-supervised Head Geometry Predictor Learned via 2D Gaussians). Given a source image, we predict a 3DMM mesh and a set of Gaussians that are rigged to this mesh. We then reanimate this rigged head avatar to match a target frame, and backpropagate photometric losses to both the 3DMM and Gaussian prediction networks. We find that using Gaussians for rendering substantially improves the effectiveness of this self-supervised approach. Training solely on 2D data, our method surpasses existing self-supervised approaches in geometric evaluations on the NoW benchmark for neutral faces and a new benchmark for non-neutral expressions. Our method also produces highly expressive meshes, outperforming state-of-the-art in emotion classification.
Authors: Anh Truong, Ahmed H. Mahmoud, Mina Konakovi\'c Lukovi\'c, Justin Solomon
Abstract: Processing visual data often involves small adjustments or sequences of changes, e.g., image filtering, surface smoothing, and animation. While established graphics techniques like normal mapping and video compression exploit redundancy to encode such small changes efficiently, the problem of encoding small changes to neural fields -- neural network parameterizations of visual or physical functions -- has received less attention. We propose a parameter-efficient strategy for updating neural fields using low-rank adaptations (LoRA). LoRA, a method from the parameter-efficient fine-tuning LLM community, encodes small updates to pre-trained models with minimal computational overhead. We adapt LoRA for instance-specific neural fields, avoiding the need for large pre-trained models and yielding lightweight updates. We validate our approach with experiments in image filtering, geometry editing, video compression, and energy-based editing, demonstrating its effectiveness and versatility for representing neural field updates.
Authors: William Corrias, Fabio De Gaspari, Dorjan Hitaj, Luigi V. Mancini
Abstract: Recent advances in generative models have led to their application in password guessing, with the aim of replicating the complexity, structure, and patterns of human-created passwords. Despite their potential, inconsistencies and inadequate evaluation methodologies in prior research have hindered meaningful comparisons and a comprehensive, unbiased understanding of their capabilities. This paper introduces MAYA, a unified, customizable, plug-and-play benchmarking framework designed to facilitate the systematic characterization and benchmarking of generative password-guessing models in the context of trawling attacks. Using MAYA, we conduct a comprehensive assessment of six state-of-the-art approaches, which we re-implemented and adapted to ensure standardization. Our evaluation spans eight real-world password datasets and covers an exhaustive set of advanced testing scenarios, totaling over 15,000 compute hours. Our findings indicate that these models effectively capture different aspects of human password distribution and exhibit strong generalization capabilities. However, their effectiveness varies significantly with long and complex passwords. Through our evaluation, sequential models consistently outperform other generative architectures and traditional password-guessing tools, demonstrating unique capabilities in generating accurate and complex guesses. Moreover, the diverse password distributions learned by the models enable a multi-model attack that outperforms the best individual model. By releasing MAYA, we aim to foster further research, providing the community with a new tool to consistently and reliably benchmark generative password-guessing models. Our framework is publicly available at https://github.com/williamcorrias/MAYA-Password-Benchmarking.
URLs: https://github.com/williamcorrias/MAYA-Password-Benchmarking.
Authors: Athinagoras Skiadopoulos, Mark Zhao, Swapnil Gandhi, Thomas Norrie, Shrijeet Mukherjee, Christos Kozyrakis
Abstract: Mixture-of-Experts (MoE) models have become a widely-adopted solution to continue scaling model sizes without a corresponding linear increase in compute. During MoE model training, each input token is dynamically routed to a subset of experts -- sparsely-activated feed-forward networks -- within each transformer layer. The distribution of tokens assigned to each expert varies widely and rapidly over the course of training. To handle the wide load imbalance across experts, current systems are forced to either drop tokens assigned to popular experts, degrading convergence, or frequently rebalance resources allocated to each expert based on popularity, incurring high state migration overheads. To break this performance-accuracy tradeoff, we introduce SYMI, an adaptive MoE training system. The key insight of SYMI is to decouple the placement of expert parameters from their large optimizer state. SYMI statically partitions the optimizer of each expert across all training nodes. Meanwhile, SYMI dynamically adjusts the placement of expert parameters by repurposing existing weight updates, avoiding migration overheads. In doing so, SYMI right-sizes the GPU resources allocated to each expert, on a per-iteration basis, with minimal overhead. Compared to state-of-the-art MoE training systems, DeepSpeed and FlexMoE, SYMI is able to achieve a 30.5% and 25.9% faster time-to-convergence, respectively.
Authors: Chin-Yun Yu, Marco A. Mart\'inez-Ram\'irez, Junghyun Koo, Wei-Hsiang Liao, Yuki Mitsufuji, Gy\"orgy Fazekas
Abstract: Style Transfer with Inference-Time Optimisation (ST-ITO) is a recent approach for transferring the applied effects of a reference audio to an audio track. It optimises the effect parameters to minimise the distance between the style embeddings of the processed audio and the reference. However, this method treats all possible configurations equally and relies solely on the embedding space, which can result in unrealistic configurations or biased outcomes. We address this pitfall by introducing a Gaussian prior derived from the DiffVox vocal preset dataset over the parameter space. The resulting optimisation is equivalent to maximum-a-posteriori estimation. Evaluations on vocal effects transfer on the MedleyDB dataset show significant improvements across metrics compared to baselines, including a blind audio effects estimator, nearest-neighbour approaches, and uncalibrated ST-ITO. The proposed calibration reduces the parameter mean squared error by up to 33% and more closely matches the reference style. Subjective evaluations with 16 participants confirm the superiority of our method in limited data regimes. This work demonstrates how incorporating prior knowledge at inference time enhances audio effects transfer, paving the way for more effective and realistic audio processing systems.
Authors: Thomas Nagler, David R\"ugamer
Abstract: Prior-data fitted networks (PFNs) have emerged as promising foundation models for prediction from tabular data sets, achieving state-of-the-art performance on small to moderate data sizes without tuning. While PFNs are motivated by Bayesian ideas, they do not provide any uncertainty quantification for predictive means, quantiles, or similar quantities. We propose a principled and efficient sampling procedure to construct Bayesian posteriors for such estimates based on Martingale posteriors, and prove its convergence. Several simulated and real-world data examples showcase the uncertainty quantification of our method in inference applications.
Authors: Grace M. Lu (Department of Materials Science,Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA), Dallas R. Trinkle (Department of Materials Science,Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA)
Abstract: Explainable machine learning can help to discover new physical relationships for material properties. To understand the material properties that govern the activation energy for oxygen diffusion in perovskites and pyrochlores, we build a database of experimental activation energies and apply a grouping algorithm to the material property features. These features are then used to fit seven different machine learning models. An ensemble consensus determines that the most important features for predicting the activation energy are the ionicity of the A-site bond and the partial pressure of oxygen for perovskites. For pyrochlores, the two most important features are the A-site $s$ valence electron count and the B-site electronegativity. The most important features are all constructed using the weighted averages of elemental metal properties, despite weighted averages of the constituent binary oxides being included in our feature set. This is surprising because the material properties of the constituent oxides are more similar to the experimentally measured properties of perovskites and pyrochlores than the features of the metals that are chosen. The easy-to-measure features identified in this work enable rapid screening for new materials with fast oxide-ion diffusivity.
Authors: Frank Shih, Zhenghao Jiang, Faming Liang
Abstract: Uncertainty quantification (UQ) in scientific machine learning is increasingly critical as neural networks are widely adopted to tackle complex problems across diverse scientific disciplines. For physics-informed neural networks (PINNs), a prominent model in scientific machine learning, uncertainty is typically quantified using Bayesian or dropout methods. However, both approaches suffer from a fundamental limitation: the prior distribution or dropout rate required to construct honest confidence sets cannot be determined without additional information. In this paper, we propose a novel method within the framework of extended fiducial inference (EFI) to provide rigorous uncertainty quantification for PINNs. The proposed method leverages a narrow-neck hyper-network to learn the parameters of the PINN and quantify their uncertainty based on imputed random errors in the observations. This approach overcomes the limitations of Bayesian and dropout methods, enabling the construction of honest confidence sets based solely on observed data. This advancement represents a significant breakthrough for PINNs, greatly enhancing their reliability, interpretability, and applicability to real-world scientific and engineering challenges. Moreover, it establishes a new theoretical framework for EFI, extending its application to large-scale models, eliminating the need for sparse hyper-networks, and significantly improving the automaticity and robustness of statistical inference.
Authors: Maonan Wang, Yirong Chen, Aoyu Pang, Yuxin Cai, Chung Shue Chen, Yuheng Kan, Man-On Pun
Abstract: Traffic signal control (TSC) is a core challenge in urban mobility, where real-time decisions must balance efficiency and safety. Existing methods - ranging from rule-based heuristics to reinforcement learning (RL) - often struggle to generalize to complex, dynamic, and safety-critical scenarios. We introduce VLMLight, a novel TSC framework that integrates vision-language meta-control with dual-branch reasoning. At the core of VLMLight is the first image-based traffic simulator that enables multi-view visual perception at intersections, allowing policies to reason over rich cues such as vehicle type, motion, and spatial density. A large language model (LLM) serves as a safety-prioritized meta-controller, selecting between a fast RL policy for routine traffic and a structured reasoning branch for critical cases. In the latter, multiple LLM agents collaborate to assess traffic phases, prioritize emergency vehicles, and verify rule compliance. Experiments show that VLMLight reduces waiting times for emergency vehicles by up to 65% over RL-only systems, while preserving real-time performance in standard conditions with less than 1% degradation. VLMLight offers a scalable, interpretable, and safety-aware solution for next-generation traffic signal control.
Authors: Jiaxi Yang, Mengqi Zhang, Yiqiao Jin, Hao Chen, Qingsong Wen, Lu Lin, Yi He, Srijan Kumar, Weijie Xu, James Evans, Jindong Wang
Abstract: Large Language Model-based Multi-Agent Systems (MASs) have emerged as a powerful paradigm for tackling complex tasks through collaborative intelligence. However, the topology of these systems--how agents in MASs should be configured, connected, and coordinated--remains largely unexplored. In this position paper, we call for a paradigm shift toward \emph{topology-aware MASs} that explicitly model and dynamically optimize the structure of inter-agent interactions. We identify three fundamental components--agents, communication links, and overall topology--that collectively determine the system's adaptability, efficiency, robustness, and fairness. To operationalize this vision, we introduce a systematic three-stage framework: 1) agent selection, 2) structure profiling, and 3) topology synthesis. This framework not only provides a principled foundation for designing MASs but also opens new research frontiers across language modeling, reinforcement learning, graph learning, and generative modeling to ultimately unleash their full potential in complex real-world applications. We conclude by outlining key challenges and opportunities in MASs evaluation. We hope our framework and perspectives offer critical new insights in the era of agentic AI.
Authors: Shenghe Zheng, Qianjia Cheng, Junchi Yao, Mengsong Wu, Haonan He, Ning Ding, Yu Cheng, Shuyue Hu, Lei Bai, Dongzhan Zhou, Ganqu Cui, Peng Ye
Abstract: Large Language Models (LLMs) have achieved remarkable progress on advanced reasoning tasks such as mathematics and coding competitions. Meanwhile, physics, despite being both reasoning-intensive and essential to real-world understanding, received limited academic and industrial attention. This paper introduces PHYSICS, a dataset containing 16,568 high-quality physics problems spanning subjects and difficulty levels, to facilitate this issue. Specifically, PHYSICS is curated with exercises from over 100 textbooks through a carefully designed pipeline for quality control. It covers five major physics domains: Mechanics, Electromagnetism, Thermodynamics, Optics, and Modern Physics. It also spans a wide range of difficulty levels, from high school to graduate-level physics courses. To utilize the data for improving and evaluating the model's physical reasoning capabilities, we split the dataset into training and test sets, and provide reasoning paths generated by powerful reasoning models for the training data to facilitate model training. In addition, for the evaluation part, we find that existing evaluation frameworks exhibit biases in aspects such as units, simplification, and precision in physics domain. To balance efficiency and accuracy, we introduce a Rule+Model evaluation framework tailored to physics problems. Our evaluations on current state-of-the-art open-source and proprietary models highlight the limitations of current models in handling physics-related tasks. We hope that our dataset and evaluation methodology will jointly advance the development of LLMs in the field of physics. The code and data can be found at: https://github.com/Zhengsh123/PHYSICS.
Authors: Zhuohan Xie, Daniil Orel, Rushil Thareja, Dhruv Sahnan, Hachem Madmoun, Fan Zhang, Debopriyo Banerjee, Georgi Georgiev, Xueqing Peng, Lingfei Qian, Jimin Huang, Jinyan Su, Aaryamonvikram Singh, Rui Xing, Rania Elbadry, Chen Xu, Haonan Li, Fajri Koto, Ivan Koychev, Tanmoy Chakraborty, Yuxia Wang, Salem Lahlou, Veselin Stoyanov, Sophia Ananiadou, Preslav Nakov
Abstract: Multi-step symbolic reasoning is essential for robust financial analysis; yet, current benchmarks largely overlook this capability. Existing datasets such as FinQA and ConvFinQA emphasize final numerical answers while neglecting the intermediate reasoning required for transparency and verification. To address this gap, we introduce FinChain, the first benchmark specifically designed for verifiable Chain-of-Thought (CoT) evaluation in finance. FinChain spans 58 topics across 12 financial domains, each represented by parameterized symbolic templates with executable Python traces that enable fully machine-verifiable reasoning and scalable, contamination-free data generation. To assess reasoning capacity, we propose ChainEval, a dynamic alignment metric that jointly evaluates both the final-answer correctness and the step-level reasoning consistency. Evaluating 26 leading LLMs reveals that even frontier proprietary systems exhibit clear limitations in symbolic financial reasoning, while domain-adapted and math-enhanced fine-tuned models substantially narrow this gap. Overall, FinChain exposes persistent weaknesses in multi-step financial reasoning and provides a foundation for developing trustworthy, interpretable, and verifiable financial AI.
Authors: Elim Kwan, Rehman Qureshi, Liam Fletcher, Colin Laganier, Victoria Nockles, Richard Walters
Abstract: Cooperative autonomous robotic systems have significant potential for executing complex multi-task missions across space, air, ground, and maritime domains. But they commonly operate in remote, dynamic and hazardous environments, requiring rapid in-mission adaptation without reliance on fragile or slow communication links to centralised compute. Fast, on-board replanning algorithms are therefore needed to enhance resilience. Reinforcement Learning shows strong promise for efficiently solving mission planning tasks when formulated as Travelling Salesperson Problems (TSPs), but existing methods: 1) are unsuitable for replanning, where agents do not start at a single location; 2) do not allow cooperation between agents; 3) are unable to model tasks with variable durations; or 4) lack practical considerations for on-board deployment. Here we define the Cooperative Mission Replanning Problem as a novel variant of multiple TSP with adaptations to overcome these issues, and develop a new encoder/decoder-based model using Graph Attention Networks and Attention Models to solve it effectively and efficiently. Using a simple example of cooperative drones, we show our replanner consistently (90% of the time) maintains performance within 10% of the state-of-the-art LKH3 heuristic solver, whilst running 85-370 times faster on a Raspberry Pi. This work paves the way for increased resilience in autonomous multi-agent systems.
Authors: Tom Hendriks, Gerrit Arends, Edwin Versteeg, Anna Vilanova, Maxime Chamberland, Chantal M. W. Tax
Abstract: Diffusion magnetic resonance imaging (dMRI) enables non-invasive investigation of tissue microstructure. The Standard Model (SM) of white matter aims to disentangle dMRI signal contributions from intra- and extra-axonal water compartments. However, due to the model its high-dimensional nature, accurately estimating its parameters poses a complex problem and remains an active field of research, in which different (machine learning) strategies have been proposed. This work introduces an estimation framework based on implicit neural representations (INRs), which incorporate spatial regularization through the sinusoidal encoding of the input coordinates. The INR method is evaluated on both synthetic and in vivo datasets and compared to existing methods. Results demonstrate superior accuracy of the INR method in estimating SM parameters, particularly in low signal-to-noise conditions. Additionally, spatial upsampling of the INR can represent the underlying dataset anatomically plausibly in a continuous way. The INR is self-supervised, eliminating the need for labeled training data. It achieves fast inference, is robust to noise, supports joint estimation of SM kernel parameters and the fiber orientation distribution function with spherical harmonics orders up to at least 8, and accommodates gradient non-uniformity corrections. The combination of these properties positions INRs as a potentially important tool for analyzing and interpreting diffusion MRI data.
Authors: Malikussaid, Sutiyo
Abstract: The convergence of Information Technology and Operational Technology has exposed Industrial Control Systems to adaptive, intelligent adversaries that render static defenses obsolete. This paper introduces the Adversarial Resilience Co-evolution (ARC) framework, addressing the "Trinity of Trust" comprising model fidelity, data integrity, and analytical resilience. ARC establishes a co-evolutionary arms race within a Fortified Secure Digital Twin (F-SCDT), where a Deep Reinforcement Learning "Red Agent" autonomously discovers attack paths while an ensemble-based "Blue Agent" is continuously hardened against these threats. Experimental validation on the Tennessee Eastman Process (TEP) and Secure Water Treatment (SWaT) testbeds demonstrates superior performance in detecting novel attacks, with F1-scores improving from 0.65 to 0.89 and detection latency reduced from over 1200 seconds to 210 seconds. A comprehensive ablation study reveals that the co-evolutionary process itself contributes a 27% performance improvement. By integrating Explainable AI and proposing a Federated ARC architecture, this work presents a necessary paradigm shift toward dynamic, self-improving security for critical infrastructure.
Authors: Yenisel Plasencia-Cala\~na
Abstract: This paper explores the human-centric operationalization of Automated Essay Scoring (AES) systems, addressing aspects beyond accuracy. We compare various machine learning-based approaches with Large Language Models (LLMs) approaches, identifying their strengths, similarities and differences. The study investigates key dimensions such as bias, robustness, and explainability, considered important for human-aware operationalization of AES systems. Our study shows that ML-based AES models outperform LLMs in accuracy but struggle with explainability, whereas LLMs provide richer explanations. We also found that both approaches struggle with bias and robustness to edge scores. By analyzing these dimensions, the paper aims to identify challenges and trade-offs between different methods, contributing to more reliable and trustworthy AES methods.
Authors: Malte Algren, Tobias Golling, Francesco Armando Di Bello, Christopher Pollard
Abstract: Machine learning (ML) techniques have recently enabled enormous gains in sensitivity to new phenomena across the sciences. In particle physics, much of this progress has relied on excellent simulations of a wide range of physical processes. However, due to the sophistication of modern machine learning algorithms and their reliance on high-quality training samples, discrepancies between simulation and experimental data can significantly limit their effectiveness. In this work, we present a solution to this ``misspecification'' problem: a model calibration approach based on optimal transport, which we apply to high-dimensional simulations for the first time. We demonstrate the performance of our approach through jet tagging, using a dataset inspired by the CMS experiment at the Large Hadron Collider. A 128-dimensional internal jet representation from a powerful general-purpose classifier is studied; after calibrating this internal ``latent'' representation, we find that a wide variety of quantities derived from it for downstream tasks are also properly calibrated: using this calibrated high-dimensional representation, powerful new applications of jet flavor information can be utilized in LHC analyses. This is a key step toward allowing the unbiased use of ``foundation models'' in particle physics. More broadly, this calibration framework has broad applications for correcting high-dimensional simulations across the sciences.
Authors: Alexander Kolpakov
Abstract: We develop a framework for dualizing the Kolmogorov structure function $h_x(\alpha)$, which then allows using computable complexity proxies. We establish a mathematical analogy between information-theoretic constructs and statistical mechanics, introducing a suitable partition function and free energy functional. We explicitly prove the Legendre-Fenchel duality between the structure function and free energy, showing detailed balance of the Metropolis kernel, and interpret acceptance probabilities as information-theoretic scattering amplitudes. A susceptibility-like variance of model complexity is shown to peak precisely at loss-complexity trade-offs interpreted as phase transitions. Practical experiments with linear and tree-based regression models verify these theoretical predictions, explicitly demonstrating the interplay between the model complexity, generalization, and overfitting threshold.
Authors: Ruchira V Bhat, Rahul Bhowmick, Avinash Singh, Krishna Kumar Sabapathy
Abstract: The preparation of quantum Gibbs states is a fundamental challenge in quantum computing, essential for applications ranging from modeling open quantum systems to quantum machine learning. Building on the Meta-Variational Quantum Eigensolver framework proposed by Cervera-Lierta et al.(2021) and a problem driven ansatz design, we introduce two meta-learning algorithms: Meta-Variational Quantum Thermalizer (Meta-VQT) and Neural Network Meta-VQT (NN-Meta VQT) for efficient thermal state preparation of parametrized Hamiltonians on Noisy Intermediate-Scale Quantum (NISQ) devices. Meta-VQT utilizes a fully quantum ansatz, while NN Meta-VQT integrates a quantum classical hybrid architecture. Both leverage collective optimization over training sets to generalize Gibbs state preparation to unseen parameters. We validate our methods on upto 8-qubit Transverse Field Ising Model and the 2-qubit Heisenberg model with all field terms, demonstrating efficient thermal state generation beyond training data. For larger systems, we show that our meta-learned parameters when combined with appropriately designed ansatz serve as warm start initializations, significantly outperforming random initializations in the optimization tasks. Furthermore, a 3- qubit Kitaev ring example showcases our algorithm's effectiveness across finite-temperature crossover regimes. Finally, we apply our algorithms to train a Quantum Boltzmann Machine (QBM) on a 2-qubit Heisenberg model with all field terms, achieving enhanced training efficiency, improved Gibbs state accuracy, and a 30-fold runtime speedup over existing techniques such as variational quantum imaginary time (VarQITE)-based QBM highlighting the scalability and practicality of meta-algorithm-based QBMs.
Authors: Jayanth Yetukuri, Mehran Elyasi, Samarth Agrawal, Aritra Mandal, Rui Kong, Harish Vempati, Ishita Khan
Abstract: Effective query reformulation is pivotal in narrowing the gap between a user's exploratory search behavior and the identification of relevant products in e-commerce environments. While traditional approaches predominantly model query rewrites as isolated pairs, they often fail to capture the sequential and transitional dynamics inherent in real-world user behavior. In this work, we propose a novel framework that explicitly models transitional queries--intermediate reformulations occurring during the user's journey toward their final purchase intent. By mining structured query trajectories from eBay's large-scale user interaction logs, we reconstruct query sequences that reflect shifts in intent while preserving semantic coherence. This approach allows us to model a user's shopping funnel, where mid-journey transitions reflect exploratory behavior and intent refinement. Furthermore, we incorporate generative Large Language Models (LLMs) to produce semantically diverse and intent-preserving alternative queries, extending beyond what can be derived through collaborative filtering alone. These reformulations can be leveraged to populate Related Searches or to power intent-clustered carousels on the search results page, enhancing both discovery and engagement. Our contributions include (i) the formal identification and modeling of transitional queries, (ii) the introduction of a structured query sequence mining pipeline for intent flow understanding, and (iii) the application of LLMs for scalable, intent-aware query expansion. Empirical evaluation demonstrates measurable gains in conversion and engagement metrics compared to the existing Related Searches module, validating the effectiveness of our approach in real-world e-commerce settings.
Authors: Yi Cao, Paulette Clancy
Abstract: Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular dynamics scales. Yet their rapid rise raises a key question: should researchers train specialist models from scratch, fine-tune generalist foundation models, or use hybrid approaches? The trade-offs in data efficiency, accuracy, cost, and robustness to out-of-distribution failure remain unclear. We introduce a benchmarking framework using defect migration pathways, evaluated through nudged elastic band trajectories, as diagnostic probes that test both interpolation and extrapolation. Using Cr-doped Sb2Te3 as a representative two-dimensional material, we benchmark multiple training paradigms within the MACE architecture across equilibrium, kinetic (atomic migration), and mechanical (interlayer sliding) tasks. Fine-tuned models substantially outperform from-scratch and zero-shot approaches for kinetic properties but show partial loss of long-range physics. Representational analysis reveals distinct, non-overlapping latent encodings, indicating that different training strategies learn different aspects of system physics. This framework provides practical guidelines for MLFF development and establishes migration-based probes as efficient diagnostics linking performance to learned representations, guiding future uncertainty-aware active learning.
Authors: Wei Duan, Jie Lu, Junyu Xuan
Abstract: In networked multi-agent reinforcement learning (Networked-MARL), decentralized agents must act under local observability and constrained communication over fixed physical graphs. Existing methods often assume static neighborhoods, limiting adaptability to dynamic or heterogeneous environments. While centralized frameworks can learn dynamic graphs, their reliance on global state access and centralized infrastructure is impractical in real-world decentralized systems. We propose a stochastic graph-based policy for Networked-MARL, where each agent conditions its decision on a sampled subgraph over its local physical neighborhood. Building on this formulation, we introduce BayesG, a decentralized actor-framework that learns sparse, context-aware interaction structures via Bayesian variational inference. Each agent operates over an ego-graph and samples a latent communication mask to guide message passing and policy computation. The variational distribution is trained end-to-end alongside the policy using an evidence lower bound (ELBO) objective, enabling agents to jointly learn both interaction topology and decision-making strategies. BayesG outperforms strong MARL baselines on large-scale traffic control tasks with up to 167 agents, demonstrating superior scalability, efficiency, and performance.
Authors: Daniel Holmberg, Ivan Zaitsev, Markku Alho, Ioanna Bouri, Fanni Franssila, Haewon Jeong, Minna Palmroth, Teemu Roos
Abstract: Accurate space weather forecasting is crucial for protecting our increasingly digital infrastructure. Hybrid-Vlasov models, like Vlasiator, offer physical realism beyond that of current operational systems, but are too computationally expensive for real-time use. We introduce a graph-based neural emulator trained on Vlasiator data to autoregressively predict near-Earth space conditions driven by an upstream solar wind. We show how to achieve both fast deterministic forecasts and, by using a generative model, produce ensembles to capture forecast uncertainty. This work demonstrates that machine learning offers a way to add uncertainty quantification capability to existing space weather prediction systems, and make hybrid-Vlasov simulation tractable for operational use.
Authors: Liang Wang, Nan Yang, Shaohan Huang, Li Dong, Furu Wei
Abstract: This paper introduces a simple and scalable approach to improve the data efficiency of large language model (LLM) training by augmenting existing text data with thinking trajectories. The compute for pre-training LLMs has been growing at an unprecedented rate, while the availability of high-quality data remains limited. Consequently, maximizing the utility of available data constitutes a significant research challenge. A primary impediment is that certain high-quality tokens are difficult to learn given a fixed model capacity, as the underlying rationale for a single token can be exceptionally complex and deep. To address this issue, we propose Thinking augmented Pre-Training (TPT), a universal methodology that augments text with automatically generated thinking trajectories. Such augmentation effectively increases the volume of the training data and makes high-quality tokens more learnable through step-by-step reasoning and decomposition. We apply TPT across diverse training configurations up to $100$B tokens, encompassing pre-training with both constrained and abundant data, as well as mid-training from strong open-source checkpoints. Experimental results indicate that our method substantially improves the performance of LLMs across various model sizes and families. Notably, TPT enhances the data efficiency of LLM pre-training by a factor of $3$. For a $3$B parameter model, it improves the post-training performance by over $10\%$ on several challenging reasoning benchmarks.
Authors: Pierre-Louis Ruhlmann, Pedro L. C. Rodrigues, Michael Arbel, Florence Forbes
Abstract: Simulation-based inference (SBI) is transforming experimental sciences by enabling parameter estimation in complex non-linear models from simulated data. A persistent challenge, however, is model misspecification: simulators are only approximations of reality, and mismatches between simulated and real data can yield biased or overconfident posteriors. We address this issue by introducing Flow Matching Corrected Posterior Estimation (FMCPE), a framework that leverages the flow matching paradigm to refine simulation-trained posterior estimators using a small set of real calibration samples. Our approach proceeds in two stages: first, a posterior approximator is trained on abundant simulated data; second, flow matching transports its predictions toward the true posterior supported by real observations, without requiring explicit knowledge of the misspecification. This design enables FMCPE to combine the scalability of SBI with robustness to distributional shift. Across synthetic benchmarks and real-world datasets, we show that our proposal consistently mitigates the effects of misspecification, delivering improved inference accuracy and uncertainty calibration compared to standard SBI baselines, while remaining computationally efficient.
Authors: Yang Tang, Ruijie Liu, Yifan Wang, Shiyu Li, Xi Chen
Abstract: Large language models (LLMs) fine-tuning shows excellent implications. However, vanilla fine-tuning methods often require intricate data mixture and repeated experiments for optimal generalization. To address these challenges and streamline the training process, we propose an efficient and universal solution, Dynamic Boosted Annealing (DBA). We obtain a global gradient through zero-learning-rate training on general data, which is subsequently employed for gradient boosting and dynamic training step correction during domain training. In conjunction with annealing learning, we end up establishing a fine-tuning pipeline that relies solely on domain data without collapse. By evaluating both general and domain-specific performance across multiple tasks on several popular base models, DBA achieves an average improvement of 5.8% in joint performance over vanilla fine-tuning. Furthermore, since general data is no longer involved in annealing, repeated experiments led by data mixture are also eliminated. According to our tests, the DBA method can reduce GPU hours by 91.0% compared to the vanilla method.
Authors: Leitian Tao, Ilia Kulikov, Swarnadeep Saha, Tianlu Wang, Jing Xu, Sharon Li, Jason E Weston, Ping Yu
Abstract: Post-training for reasoning of large language models (LLMs) increasingly relies on verifiable rewards: deterministic checkers that provide 0-1 correctness signals. While reliable, such binary feedback is brittle--many tasks admit partially correct or alternative answers that verifiers under-credit, and the resulting all-or-nothing supervision limits learning. Reward models offer richer, continuous feedback, which can serve as a complementary supervisory signal to verifiers. We introduce HERO (Hybrid Ensemble Reward Optimization), a reinforcement learning framework that integrates verifier signals with reward-model scores in a structured way. HERO employs stratified normalization to bound reward-model scores within verifier-defined groups, preserving correctness while refining quality distinctions, and variance-aware weighting to emphasize challenging prompts where dense signals matter most. Across diverse mathematical reasoning benchmarks, HERO consistently outperforms RM-only and verifier-only baselines, with strong gains on both verifiable and hard-to-verify tasks. Our results show that hybrid reward design retains the stability of verifiers while leveraging the nuance of reward models to advance reasoning.
Authors: Jisu Han, Wonjun Hwang
Abstract: Test-time adaptation paradigm provides flexibility towards domain shifts by performing immediate adaptation on unlabeled target data from the source model. Vision-Language Models (VLMs) leverage their generalization capabilities for diverse downstream tasks, and test-time prompt tuning has emerged as a prominent solution for adapting VLMs. In this work, we explore contrastive VLMs and identify the modality gap caused by a single dominant feature dimension across modalities. We observe that the dominant dimensions in both text and image modalities exhibit high predictive sensitivity, and that constraining their influence can improve calibration error. Building on this insight, we propose dimensional entropy maximization that regularizes the distribution of textual features toward uniformity to mitigate the dependency of dominant dimensions. Our method alleviates the degradation of calibration performance in test-time prompt tuning, offering a simple yet effective solution to enhance the reliability of VLMs in real-world deployment scenarios.
Authors: Md Abdullah Al Mazid, Liangdong Deng, Naphtali Rishe
Abstract: Clouds remain a critical challenge in optical satellite imagery, hindering reliable analysis for environmental monitoring, land cover mapping, and climate research. To overcome this, we propose MSCloudCAM, a Cross-Attention with Multi-Scale Context Network tailored for multispectral and multi-sensor cloud segmentation. Our framework exploits the spectral richness of Sentinel-2 (CloudSEN12) and Landsat-8 (L8Biome) data to classify four semantic categories: clear sky, thin cloud, thick cloud, and cloud shadow. MSCloudCAM combines a Swin Transformer backbone for hierarchical feature extraction with multi-scale context modules ASPP and PSP for enhanced scale-aware learning. A Cross-Attention block enables effective multisensor and multispectral feature fusion, while the integration of an Efficient Channel Attention Block (ECAB) and a Spatial Attention Module adaptively refine feature representations. Comprehensive experiments on CloudSEN12 and L8Biome demonstrate that MSCloudCAM delivers state-of-the-art segmentation accuracy, surpassing leading baseline architectures while maintaining competitive parameter efficiency and FLOPs. These results underscore the model's effectiveness and practicality, making it well-suited for large-scale Earth observation tasks and real-world applications.
Authors: Chunyu Xie, Bin Wang, Fanjing Kong, Jincheng Li, Dawei Liang, Ji Ao, Dawei Leng, Yuhui Yin
Abstract: Fine-grained vision-language understanding requires precise alignment between visual content and linguistic descriptions, a capability that remains limited in current models, particularly in non-English settings. While models like CLIP perform well on global alignment, they often struggle to capture fine-grained details in object attributes, spatial relations, and linguistic expressions, with limited support for bilingual comprehension. To address these challenges, we introduce FG-CLIP 2, a bilingual vision-language model designed to advance fine-grained alignment for both English and Chinese. Our approach leverages rich fine-grained supervision, including region-text matching and long-caption modeling, alongside multiple discriminative objectives. We further introduce the Textual Intra-modal Contrastive (TIC) loss to better distinguish semantically similar captions. Trained on a carefully curated mixture of large-scale English and Chinese data, FG-CLIP 2 achieves powerful bilingual performance. To enable rigorous evaluation, we present a new benchmark for Chinese multimodal understanding, featuring long-caption retrieval and bounding box classification. Extensive experiments on 29 datasets across 8 tasks show that FG-CLIP 2 outperforms existing methods, achieving state-of-the-art results in both languages. We release the model, code, and benchmark to facilitate future research on bilingual fine-grained alignment.
Authors: Wei Zou, Yupei Liu, Yanting Wang, Ying Chen, Neil Gong, Jinyuan Jia
Abstract: LLM-integrated applications are vulnerable to prompt injection attacks, where an attacker contaminates the input to inject malicious prompts, causing the LLM to follow the attacker's intent instead of the original user's. Existing prompt injection detection methods often have sub-optimal performance and/or high computational overhead. In this work, we propose PIShield, a detection method that is both effective and efficient. Our key observation is that the internal representation of the final token in a prompt-extracted from a specific layer of the LLM, which we term the injection-critical layer-captures distinguishing features between clean and contaminated prompts. Leveraging this insight, we train a simple linear classifier on these internal representations using a labeled set of clean and contaminated prompts. We compare PIShield against 11 baselines across 5 diverse benchmark datasets and 8 prompt injection attacks. The results demonstrate that PIShield is both highly effective and efficient, substantially outperforming existing methods. Additionally, we show that PIShield resists strong adaptive attacks.
Authors: Jaehoon Ahn, Moon-Ryul Jung
Abstract: Recent beat and downbeat tracking models (e.g., RNNs, TCNs, Transformers) output frame-level activations. We propose reframing this task as object detection, where beats and downbeats are modeled as temporal "objects." Adapting the FCOS detector from computer vision to 1D audio, we replace its original backbone with WaveBeat's temporal feature extractor and add a Feature Pyramid Network to capture multi-scale temporal patterns. The model predicts overlapping beat/downbeat intervals with confidence scores, followed by non-maximum suppression (NMS) to select final predictions. This NMS step serves a similar role to DBNs in traditional trackers, but is simpler and less heuristic. Evaluated on standard music datasets, our approach achieves competitive results, showing that object detection techniques can effectively model musical beats with minimal adaptation.
Authors: Juheon Choi, Juyong Lee, Jian Kim, Chanyoung Kim, Taywon Min, W. Bradley Knox, Min Kyung Lee, Kimin Lee
Abstract: When working on digital devices, people often face distractions that can lead to a decline in productivity and efficiency, as well as negative psychological and emotional impacts. To address this challenge, we introduce a novel Artificial Intelligence (AI) assistant that elicits a user's intention, assesses whether ongoing activities are in line with that intention, and provides gentle nudges when deviations occur. The system leverages a large language model to analyze screenshots, application titles, and URLs, issuing notifications when behavior diverges from the stated goal. Its detection accuracy is refined through initial clarification dialogues and continuous user feedback. In a three-week, within-subjects field deployment with 22 participants, we compared our assistant to both a rule-based intent reminder system and a passive baseline that only logged activity. Results indicate that our AI assistant effectively supports users in maintaining focus and aligning their digital behavior with their intentions. Our source code is publicly available at https://intentassistant.github.io