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General Machine Learning · Sequential, Network, and Time Series Modeling

Thibaut Germain, Chrysoula Kosma, Laurent Oudre

Automatically extracting robust representations from large and complex time series data is becoming imperative for several real-world applications. Unfortunately, the potential of common neural network architectures in capturing invariant properties of time series remains relatively underexplored. For instance, convolutional layers often fail to capture underlying patterns in time series inputs that encompass strong deformations, such as trends. Indeed, invariances to some deformations may be critical for solving complex time series tasks, such as classification, while guaranteeing good generalization performance.To address these challenges, we mathematically formulate and technically design efficient and hard-coded *invariant convolutions* for specific group actions applicable to the case of time series.We construct these convolutions by considering specific sets of deformations commonly observed in time series, including *scaling*, *offset shift*, and *trend*.We further combine the proposed invariant convolutions with standard convolutions in single embedding layers, and we showcase the layer capacity to capture complex invariant time series properties in several scenarios.

Applications · Health / Medicine

Adibvafa Fallahpour, Jun Ma, Alif Munim, Hongwei Lyu, BO WANG

Chest X-rays (CXRs) play an integral role in driving critical decisions in disease management and patient care. While recent innovations have led to specialized models for various CXR interpretation tasks, these solutions often operate in isolation, limiting their practical utility in clinical practice. We present MedRAX, the first versatile AI agent that seamlessly integrates state-of-the-art CXR analysis tools and multimodal large language models into a unified framework. MedRAX dynamically leverages these models to address complex medical queries without requiring additional training. To rigorously evaluate its capabilities, we introduce ChestAgentBench, a comprehensive benchmark containing 2,500 complex medical queries across 7 diverse categories. Our experiments demonstrate that MedRAX achieves state-of-the-art performance compared to both open-source and proprietary models, representing a significant step toward the practical deployment of automated CXR interpretation systems. Data and code have been publicly available at https://github.com/bowang-lab/MedRAX

Reinforcement Learning · Inverse

Zhenglin Wan, Xingrui Yu, David Bossens, Yueming LYU, Qing Guo, Flint Xiaofeng Fan, Yew Soon ONG, Ivor Tsang

Imitation learning (IL) has shown promise in robot locomotion but is often limited to learning a single expert policy, constraining behavior diversity and robustness in unpredictable real-world scenarios. To address this, we introduce Quality Diversity Inverse Reinforcement Learning (QD-IRL), a novel framework that integrates quality-diversity optimization with IRL methods, enabling agents to learn diverse behaviors from limited demonstrations. This work introduces Extrinsic Behavioral Curiosity (EBC), which allows agents to receive additional curiosity rewards from an external critic based on how novel the behaviors are with respect to a large behavioral archive. To validate the effectiveness of EBC in exploring diverse locomotion behaviors, we evaluate our method on multiple robot locomotion tasks. EBC improves the performance of QD-IRL instances with GAIL, VAIL, and DiffAIL across all included environments by up to 185\%, 42\%, and 150\%, even surpassing expert performance by 20\% in Humanoid. Furthermore, we demonstrate that EBC is applicable to Gradient-Arborescence-based Quality Diversity Reinforcement Learning (QD-RL) algorithms, where it substantially improves performance and provides a generic technique for diverse robot locomotion. The source code of this work is provided at https://github.com/vanzll/EBC.

Theory

Chungpa Lee, Sehee Lim, Kibok Lee, Jy-yong Sohn

Contrastive learning (CL) operates on a simple yet effective principle: embeddings of positive pairs are pulled together, while those of negative pairs are pushed apart. Although various forms of contrastive loss have been proposed and analyzed from different perspectives, prior works lack a comprehensive framework that systematically explains a broad class of these objectives. In this paper, we present a unified framework for understanding CL, which is based on analyzing the cosine similarity between embeddings of positive and negative pairs. In full-batch settings, we show that perfect alignment of positive pairs is unattainable when similarities of negative pairs fall below a certain threshold, and that this misalignment can be alleviated by incorporating within-view negative pairs. In mini-batch settings, we demonstrate that smaller batch sizes incur stronger separation among negative pairs within batches, which leads to higher variance in similarities of negative pairs. To address this limitation of mini-batch CL, we introduce an auxiliary loss term that reduces the variance of similarities of negative pairs in CL. Empirical results demonstrate that incorporating the proposed loss consistently improves the performance of CL methods in small-batch training.

Applications · Computer Vision

Zhuoying Li, Zhu Xu, Yuxin Peng, Yang Liu

Instruction-based image editing, which aims to modify the image faithfully towards instruction while preserving irrelevant content unchanged, has made advanced progresses. However, there still lacks a comprehensive metric for assessing the editing quality. Existing metrics either require high costs concerning human evaluation, which hinders large-scale evaluation, or adapt from other tasks and lose specified concerns, failing to comprehensively evaluate the modification of instruction and the preservation of irrelevant regions, resulting in biased evaluation. To tackle it, we introduce a new metric Balancing Preservation Modification (BPM), that tailored for instruction-based image editing by explicitly disentangling the image into editing-relevant and irrelevant regions for specific consideration. We first identify and locate editing-relevant regions, followed by a two-tier process to assess editing quality: Region-Aware Judge evaluates whether the position and size of the edited region align with instruction, and Semantic-Aware Judge further assesses the instruction content compliance within editing-relevant regions as well as content preservation within irrelevant regions, yielding comprehensive and interpretable quality assessment. Moreover, the editing-relevant region localization in BPM can be integrated into image editing approaches to improve the editing quality, manifesting its wild application. We verify the effectiveness of BPM metric on comprehensive instruction-editing data, and the re- sults show that we yield the highest alignment with human evaluation compared to existing metrics, indicating efficacy. The code is available at https://joyli-x.github.io/BPM/.

Social Aspects · Accountability, Transparency, and Interpretability

Weiqiu You, Helen Qu, Marco Gatti, Bhuvnesh Jain, Eric Wong

Self-attributing neural networks (SANNs) present a potential path towards interpretable models for high-dimensional problems, but often face significant trade-offs in performance. In this work, we formally prove a lower bound on errors of per-feature SANNs, whereas group-based SANNs can achieve zero error and thus high performance. Motivated by these insights, we propose Sum-of-Parts (SOP), a framework that transforms any differentiable model into a group-based SANN, where feature groups are learned end-to-end without group supervision. SOP achieves state-of-the-art performance for SANNs on vision and language tasks, and we validate that the groups are interpretable on a range of quantitative and semantic metrics. We further validate the utility of SOP explanations in model debugging and cosmological scientific discovery.

Deep Learning · Everything Else

Alexander Norcliffe, Changhee Lee, Fergus Imrie, Mihaela van der Schaar, Pietro Lió

Active Feature Acquisition is an instance-wise, sequential decision making problem. The aim is to dynamically select which feature to measure based on current observations, independently for each test instance. Common approaches either use Reinforcement Learning, which experiences training difficulties, or greedily maximize the conditional mutual information of the label and unobserved features, which makes myopic acquisitions. To address these shortcomings, we introduce a latent variable model, trained in a supervised manner. Acquisitions are made by reasoning about the features across many possible unobserved realizations in a stochastic latent space. Extensive evaluation on a large range of synthetic and real datasets demonstrates that our approach reliably outperforms a diverse set of baselines.

Theory · Learning Theory

Liam Hodgkinson, Zhichao Wang, Michael Mahoney

Recent theoretical and empirical successes in deep learning, including the celebrated neural scaling laws, are punctuated by the observation that many objects of interest tend to exhibit some form of heavy-tailed or power law behavior. In particular, the prevalence of heavy-tailed spectral densities in Jacobians, Hessians, and weight matrices has led to the introduction of the concept of *heavy-tailed mechanistic universality* (HT-MU). Multiple lines of empirical evidence suggest a robust correlation between heavy-tailed metrics and model performance, indicating that HT-MU may be a fundamental aspect of deep learning efficacy. Here, we propose a general family of random matrix models---the *high-temperature Marchenko-Pastur (HTMP) ensemble*---to explore attributes that give rise to heavy-tailed behavior in trained neural networks. Under this model, spectral densities with power laws on (upper and lower) tails arise through a combination of three independent factors (complex correlation structures in the data; reduced temperatures during training; and reduced eigenvector entropy), appearing as an implicit bias in the model structure, and they can be controlled with an "eigenvalue repulsion'' parameter. Implications of our model on other appearances of heavy tails, including neural scaling laws, optimizer trajectories, and the five-plus-one phases of neural network training, are discussed.

Applications · Chemistry, Physics, and Earth Sciences

Cheng-Yen Hsieh, Xinyou Wang, Daiheng Zhang, Dongyu Xue, Fei YE, Shujian Huang, Zaixiang Zheng, Quanquan Gu

Multimodal protein language models (PLMs) integrate sequence and token-based structural information, serving as a powerful foundation for protein modeling, generation, and design. However, the reliance on tokenizing 3D structures into discrete tokens causes substantial loss of fidelity about fine-grained structural details and correlations. In this paper, we systematically elucidate the design space of multimodal PLMs to overcome their limitations. We identify tokenization loss and inaccurate structure token predictions by the PLMs as major bottlenecks.To address these, our proposed design space covers improved generative modeling, structure-aware architectures and representation learning, and data exploration. Our advancements approach finer-grained supervision, demonstrating that token-based multimodal PLMs can achieve robust structural modeling.The effective design methods dramatically improve the structure generation diversity, and notably, folding abilities of our 650M model by reducing the RMSD from 5.52 to 2.36 on PDB testset, even outperforming 3B baselines and on par with the specialized folding models.Project page and code: https://bytedance.github.io/dplm/dplm-2.1.

General Machine Learning

Chengyi Cai, Zesheng Ye, Lei Feng, Jianzhong Qi, Feng Liu

Model reprogramming adapts pretrained models to downstream tasks by modifying only the input and output spaces. *Visual reprogramming* (VR) is one instance for vision tasks that adds a trainable noise pattern (i.e., a visual prompt) to input images to facilitate downstream classification. The existing VR approaches for CLIP train a single visual prompt using all descriptions of different downstream classes. However, the limited learning capacity may result in (1) a failure to capture diverse aspects of the descriptions (e.g., shape, color, and texture), and (2) a possible bias toward less informative attributes that do not help distinguish between classes. In this paper, we introduce a decoupling-and-reweighting framework. Our *decoupled visual prompts* (DVP) are optimized using descriptions grouped by explicit **c**au**se**s (DVP-cse) or unsupervised **cl**u**s**ters (DVP-cls). Then, we integrate the outputs of these visual prompts with a *probabilistic reweighting matrix* (PRM) that measures their contributions to each downstream class. Theoretically, DVP lowers the empirical risk bound. Experimentally, DVP outperforms baselines on average across 11 downstream datasets. Notably, the DVP-PRM integration enables insights into how individual visual prompts influence classification decisions, providing a probabilistic framework for understanding reprogramming.

Applications · Chemistry, Physics, and Earth Sciences

Krzysztof Kacprzyk, Julianna Piskorz, Mihaela van der Schaar

While black-box approaches are commonly used for data-driven modeling of dynamical systems, they often obscure a system's underlying behavior and properties, limiting adoption in areas such as medicine and pharmacology. A two-step process of discovering ordinary differential equations (ODEs) and their subsequent mathematical analysis can yield insights into the system's dynamics. However, this analysis may be infeasible for complex equations, and refining the ODE to meet certain behavioral requirements can be challenging. Direct semantic modeling has recently been proposed to address these issues by predicting the system's behavior, such as the trajectory's shape, directly from data, bypassing post-hoc mathematical analysis. In this work, we extend the original instantiation, limited to one-dimensional trajectories and inputs, to accommodate multi-dimensional trajectories with additional personalization, allowing evolution to depend on auxiliary static features (e.g., patient covariates). In a series of experiments, we show how our approach enables practitioners to integrate prior knowledge, understand the dynamics, ensure desired behaviors, and revise the model when necessary.

Applications · Health / Medicine

Yiğit Narter, Alihan Hüyük, Mihaela van der Schaar, Cem Tekin

Current screening programs that focus on improving patient health while minimizing screening costs are tailored for individual diseases. Designing unified screening programs for multiple diseases requires carefully balancing competing disease risks, which is an open problem. In this work, we address this problem by casting unified screening as a referral problem, in which we choose to activate a subset of screening policies for individual diseases by accounting for competing risks that influence patient outcomes. We introduce a novel optimization framework that incorporates disease risks, budget constraints, and diagnostic error limits and characterize the structural properties of the optimal referral policy. For the unified screening of two diseases, we show that the optimal activation threshold for the screening of one disease depends on the risk of the other, resulting in decision boundaries with distinct risk-dependent profiles. We compare our unified model with independent screening programs that apply isolated activation thresholds for screening of each disease. Our approach optimizes screening decisions collectively, improving overall survival outcomes, particularly for patients with high disease risks.

Deep Learning · Large Language Models

Zhen Xiang, Linzhi Zheng, Yanjie Li, Junyuan Hong, Qinbin Li, Han Xie, Jiawei Zhang, Zidi Xiong, Chulin Xie, Carl Yang 等

The rapid advancement of large language model (LLM) agents has raised new concerns regarding their safety and security. In this paper, we propose GuardAgent, the first guardrail agent to protect target agents by dynamically checking whether their actions satisfy given safety guard requests. Specifically, GuardAgent first analyzes the safety guard requests to generate a task plan, and then maps this plan into guardrail code for execution. By performing the code execution, GuardAgent can deterministically follow the safety guard request and safeguard target agents. In both steps, an LLM is utilized as the reasoning component, supplemented by in-context demonstrations retrieved from a memory module storing experiences from previous tasks. In addition, we propose two novel benchmarks: EICU-AC benchmark to assess the access control for healthcare agents and Mind2Web-SC benchmark to evaluate the safety policies for web agents. We show that GuardAgent effectively moderates the violation actions for different types of agents on these two benchmarks with over 98% and 83%guardrail accuracies, respectively. Project page: https://guardagent.github.io/

Deep Learning · Attention Mechanisms

Jack Cai, Ammar Vora, Randolph Zhang, Mark O'Connor, Mark Jeffrey

As Large Language Models (LLMs) grow in size and context length, efficient inference strategies are essential to maintain low-latency token generation. Unfortunately, conventional tensor and data parallelism face diminishing returns when scaling across multiple devices. We propose a novel form—attention-level speculative parallelism (ALSpec)—that predicts self-attention outputs to execute subsequent operations early on separate devices. Our approach overlaps attention and non-attention computations, reducing the attention latency overhead at 128K context length by up to 5x and improving end-to-end decode latency by up to 1.65x, all without sacrificing quality. We establish the fundamental pillars for speculative execution and provide an execution paradigm that simplifies implementation. We show that existing attention-approximation methods perform well on simple information retrieval tasks, but they fail in advanced reasoning and math. Combined with speculative execution, we can approximate up to 90% of self-attention without harming model correctness. Demonstrated on Tenstorrent's NPU devices, we scale up LLM inference beyond current techniques, paving the way for faster inference in transformer models.

Deep Learning · Large Language Models

Yinhong Liu, Zhijiang Guo, Tianya Liang, Ehsan Shareghi, Ivan Vulić, Nigel Collier

Large Language Models (LLMs) are expected to be predictable and trustworthy to support reliable decision-making systems. Yet current LLMs often show inconsistencies in their judgments. In this work, we examine \textit{logical preference consistency} as a foundational requirement for building more dependable LLM systems, ensuring stable and coherent decision-making while minimizing erratic or contradictory outputs.To quantify the logical preference consistency, we propose a universal evaluation framework based on three fundamental properties: *transitivity*, *commutativity* and *negation invariance*.Through extensive experimentation across diverse LLMs, we demonstrate that these properties serve as strong indicators of judgment robustness.Furthermore, we introduce a data refinement and augmentation technique, REPAIR, that enhances logical consistency while maintaining alignment with human preferences. Finally, we show that improving consistency leads to better performance in LLM-driven logic-based algorithms, reinforcing stability and coherence in decision-making systems.

Optimization · Convex

Erica Zhang, Fangzhao Zhang, Mert Pilanci

Active learning methods aim to improve sample complexity in machine learning. In this work, we investigate an active learning scheme via a novel gradient-free cutting-plane training method for ReLU networks of arbitrary depth and develop a convergence theory. We demonstrate, for the first time, that cutting-plane algorithms, traditionally used in linear models, can be extended to deep neural networks despite their nonconvexity and nonlinear decision boundaries. Moreover, this training method induces the first deep active learning scheme known to achieve convergence guarantees, revealing a geometric contraction rate of the feasible set. We exemplify the effectiveness of our proposed active learning method against popular deep active learning baselines via both synthetic data experiments and sentimental classification task on real datasets.

Reinforcement Learning · Multi-agent

Yan Chen, Jerry Bai, Yiteng Zhang, Maria Dimakopoulou, Shi Dong, Qi Sun, Zhengyuan Zhou

Designing learning agents that explore efficiently in a complex environment has been widely recognized as a fundamental challenge in reinforcement learning. While a number of works have demonstrated the effectiveness of techniques based on randomized value functions on a single agent, it remains unclear, from a theoretical point of view, whether injecting randomization can help a society of agents concurently explore an environment. The theoretical results established in this work tender an affirmative answer to this question. We adapt the concurrent learning framework to randomized least-squares value iteration (RLSVI) with aggregated state representation. We demonstrate polynomial worst-case regret bounds in both finite- and infinite-horizon environments.In both setups the per-agent regret decreases at an optimal rate of $\Theta\left(\frac{1}{\sqrt{N}}\right)$, highlighting the advantage of concurent learning. Our algorithm exhibits significantly lower space complexity compared to Russo (2019) and Agrawal et. al (2021). We reduce the space complexity by a factor of $K$ while incurring only a $\sqrt{K}$ increase in the worst-case regret bound, compared to Russo (2019) and Agrawal et. al (2021). Interestingly, our algorithm improves the worst-case regret bound of Russo (2019) by a factor of $H^{1/2}$, matching the improvement in Agrawal et. al (2021). However, this result is achieved through a fundamentally different algorithmic enhancement and proof technique. Additionally, we conduct numerical experiments to demonstrate our theoretical findings.

Deep Learning · Large Language Models

Konstantinos Vergopoulos, Mark Müller, Martin Vechev

Code Agent development is an extremely active research area, where a reliable performance metric is critical for tracking progress and guiding new developments. This demand is underscored by the meteoric rise in popularity of SWE-Bench -- a benchmark that challenges code agents to generate patches addressing GitHub issues given the full repository as context. The correctness of generated patches is then evaluated by executing a human-written test suite extracted from the repository after the issue's resolution.However, constructing benchmarks like SWE-Bench requires substantial manual effort to set up historically accurate execution environments for testing. Crucially, this severely limits the number of considered repositories, e.g., just 12 for SWE-Bench. Considering so few repositories, selected for their popularity runs the risk of leading to a distributional mismatch, i.e., the measured performance may not be representative of real-world scenarios running the riks of misguiding development efforts. In this work, we address this challenge and introduce SetUpAgent, a fully automated system capable of historically accurate dependency setup, test execution, and result parsing. Using SetUpAgent, we generate two new datasets: (i) SWEE-Bench an extended version of SWE-Bench encompassing hundreds of repositories, and (ii) SWA-Bench a benchmark focusing on applications rather than libraries. Comparing these datasets to SWE-Bench with respect to their characteristics and code agent performance, we find significant distributional differences, including lower issue description quality and detail level, higher fix complexity, and most importantly up to 60% lower agent success rates.

Applications · Chemistry, Physics, and Earth Sciences

Jan Ole Ernst, Aniket Chatterjee, Tim Franzmeyer, Axel Kuhn

Quantum control is concerned with the realisation of desired dynamics in quantum systems, serving as a linchpin for advancing quantum technologies and fundamental research. Analytic approaches and standard optimisation algorithms do not yield satisfactory solutions for more complex quantum systems, and especially not for real world quantum systems which are open and noisy. We devise a physics-constrained Reinforcement Learning (RL) algorithm that restricts the space of possible solutions.We incorporate priors about the desired time scales of the quantum state dynamics - as well as realistic control signal limitations - as constraints to the RL algorithm. These constraints improve solution quality and enhance computational scaleability. We evaluate our method on three broadly relevant quantum systems and incorporate real-world complications, arising from dissipation and control signal perturbations. We achieve both higher fidelities - which exceed 0.999 across all systems - and better robustness to time-dependent perturbations and experimental imperfections than previous methods. Lastly, we demonstrate that incorporating multi-step feedback can yield solutions robust even to strong perturbations. Our implementation can be found at: https://github.com/jan-o-e/RL4qcWpc.

Applications

Junyi Lu, Lili Jiang, Xiaojia Li, Jianbing Fang, Fengjun Zhang, Li Yang, Chun Zuo

The complexity of code reviews has driven efforts to automate review comments, but prior approaches oversimplify this task by treating it as snippet-level code-to-text generation and relying on text similarity metrics like BLEU for evaluation. These methods overlook repository context, real-world merge request evaluation, and defect detection, limiting their practicality. To address these issues, we explore the full automation pipeline within the online recommendation service of a company with nearly 400 million daily active users, analyzing industry-grade C++ codebases comprising hundreds of thousands of lines of code. We identify four key challenges: 1) capturing relevant context, 2) improving key bug inclusion (KBI), 3) reducing false alarm rates (FAR), and 4) integrating human workflows. To tackle these, we propose 1) code slicing algorithms for context extraction, 2) a multi-role LLM framework for KBI, 3) a filtering mechanism for FAR reduction, and 4) a novel prompt design for better human interaction. Our approach, validated on real-world merge requests from historical fault reports, achieves a 2× improvement over standard LLMs and a 10× gain over previous baselines. While the presented results focus on C++, the underlying framework design leverages language-agnostic principles (e.g., AST-based analysis), suggesting potential for broader applicability.