ICML 2025 论文列表

A current limitation of video generative video models is that they generate plausible looking frames, but poor motion --- an issue that is not well captured by FVD and other popular methods for evaluating generated videos. Here we go beyond FVD by developing a metric which better measures plausible object interactions and motion. Our novel approach is based on auto-encoding point tracks and yields motion features that can be used to not only compare distributions of videos (as few as one generated and one ground truth, or as many as two datasets), but also for evaluating motion of single videos. We show that using point tracks instead of pixel reconstruction or action recognition features results in a metric which is markedly more sensitive to temporal distortions in synthetic data, and can predict human evaluations of temporal consistency and realism in generated videos obtained from open-source models better than a wide range of alternatives. We also show that by using a point track representation, we can spatiotemporally localize generative video inconsistencies, providing extra interpretability of generated video errors relative to prior work. An overview of the results and link to the code can be found on the project page: trajan-paper.github.io.

*De novo* peptide sequencing is a fundamental computational technique for ascertaining amino acid sequences of peptides directly from tandem mass spectrometry data, eliminating the need for reference databases. Cutting-edge models encode the observed mass spectra into latent representations from which peptides are predicted auto-regressively. However, the issue of missing fragmentation, attributable to factors such as suboptimal fragmentation efficiency and instrumental constraints, presents a formidable challenge in practical applications. To tackle this obstacle, we propose a novel computational paradigm called $\underline{\textbf{L}}$atent $\underline{\textbf{I}}$mputation before $\underline{\textbf{P}}$rediction (LIPNovo). LIPNovo is devised to compensate for missing fragmentation information within observed spectra before executing the final peptide prediction. Rather than generating raw missing data, LIPNovo performs imputation in the latent space, guided by the theoretical peak profile of the target peptide sequence. The imputation process is conceptualized as a set-prediction problem, utilizing a set of learnable peak queries to reason about the relationships among observed peaks and directly generate the latent representations of theoretical peaks through optimal bipartite matching. In this way, LIPNovo manages to supplement missing information during inference and thus boosts performance. Despite its simplicity, experiments on three benchmark datasets demonstrate that LIPNovo outperforms state-of-the-art methods by large margins. Code is available at https://github.com/usr922/LIPNovo.

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.

The Two-Stage Learning-to-Defer (L2D) framework has been extensively studied for classification and, more recently, regression tasks. However, many real-world applications require solving both tasks jointly in a multi-task setting. We introduce a novel Two-Stage L2D framework for multi-task learning that integrates classification and regression through a unified deferral mechanism. Our method leverages a two-stage surrogate loss family, which we prove to be both Bayes-consistent and $(\mathcal{G}, \mathcal{R})$-consistent, ensuring convergence to the Bayes-optimal rejector. We derive explicit consistency bounds tied to the cross-entropy surrogate and the $L_1$-norm of agent-specific costs, and extend minimizability gap analysis to the multi-expert two-stage regime. We also make explicit how shared representation learning—commonly used in multi-task models—affects these consistency guarantees. Experiments on object detection and electronic health record analysis demonstrate the effectiveness of our approach and highlight the limitations of existing L2D methods in multi-task scenarios.

We propose MUltiway Dynamic Dense (MUDD) connections, a simple yet effective method to address the limitations of residual connections and enhance cross-layer information flow in Transformers. Unlike existing dense connection approaches with static and shared connection weights, MUDD generates connection weights dynamically depending on hidden states at each sequence position and for each decoupled input stream (the query, key, value or residual) of a Transformer block. MUDD connections can be seamlessly integrated into any Transformer architecture to create MUDDFormer. Extensive experiments show that MUDDFormer significantly outperforms Transformers across various model architectures and scales in language modeling, achieving performance of Transformers trained with ~1.8x--2.4x compute. Notably, MUDDPythia-2.8B matches Pythia-6.9B in pretraining ppl and downstream tasks and even rivals Pythia-12B in five-shot settings, while adding only 0.23% parameters and 0.4% computation. Code in JAX and PyTorch and pre-trained models are available at https://github.com/Caiyun-AI/MUDDFormer.

We present Structured World Modeling for Policy Optimization (SWMPO), a framework for unsupervised learning of neurosymbolic Finite State Machines (FSM) that capture environmental structure for policy optimization. Traditional unsupervised world modeling methods rely on unstructured representations, such as neural networks, that do not explicitly represent high-level patterns within the system (e.g., patterns in the dynamics of regions such as \emph{water} and \emph{land}). Instead, SWMPO models the environment as a finite state machine (FSM), where each state corresponds to a specific region with distinct dynamics. This structured representation can then be leveraged for tasks like policy optimization. Previous works that synthesize FSMs for this purpose have been limited to discrete spaces, not continuous spaces. Instead, our proposed FSM synthesis algorithm operates in an unsupervised manner, leveraging low-level features from unprocessed, non-visual data, making it adaptable across various domains. The synthesized FSM models are expressive enough to be used in a model-based Reinforcement Learning scheme that leverages offline data to efficiently synthesize environment-specific world models. We demonstrate the advantages of SWMPO by benchmarking its environment modeling capabilities in simulated environments.

Large Language Models (LLMs) show great capabilities in a wide range of applications, but serving them efficiently becomes increasingly challenging as requests (prompts) become more complex. Context caching improves serving performance by reusing Key-Value (KV) vectors, the intermediate representations of tokens that are repeated across requests. However, existing context caching requires exact prefix matches across requests, limiting reuse cases in settings such as few-shot learning and retrieval-augmented generation, where immutable content (e.g., documents) remains unchanged across requests but is preceded by varying prefixes. Position-Independent Caching (PIC) addresses this issue by enabling modular reuse of the KV vectors regardless of prefixes. We formalize PIC and advance prior work by introducing EPIC, a serving system incorporating our new LegoLink algorithm, which mitigates the inappropriate “attention sink” effect at every document beginning, to maintain accuracy with minimal computation. Experiments show that EPIC achieves up to 8× improvements in Time-To-First-Token (TTFT) and 7× throughput gains over existing systems, with negligible or no accuracy loss.

In this paper, we consider combinatorial reinforcement learning with preference feedback, where a learning agent sequentially offers an action—an assortment of multiple items—to a user, whose preference feedback follows a multinomial logistic (MNL) model. This framework allows us to model real-world scenarios, particularly those involving long-term user engagement, such as in recommender systems and online advertising. However, this framework faces two main challenges: (1) the unknown value of each item, unlike traditional MNL bandits that only address single-step preference feedback, and (2) the difficulty of ensuring optimism while maintaining tractable assortment selection in the combinatorial action space with unknown values. In this paper, we assume a contextual MNL preference model, where the mean utilities are linear, and the value of each item is approximated by a general function. We propose an algorithm, MNL-VQL, that addresses these challenges, making it both computationally and statistically efficient. As a special case, for linear MDPs (with the MNL preference feedback), we establish the first regret lower bound in this framework and show that MNL-VQL achieves near-optimal regret. To the best of our knowledge, this is the first work to provide statistical guarantees in combinatorial RL with preference feedback.

Flow matching (FM) is a family of training algorithms for fitting continuous normalizing flows (CNFs). Conditional flow matching (CFM) exploits the fact that the marginal vector field of a CNF can be learned by fitting least-squares regression to the conditional vector field specified given one or both ends of the flow path. In this paper, we extend the CFM algorithm by defining conditional probability paths along "streams'', instances of latent stochastic paths that connect data pairs of source and target, which are modeled with Gaussian process (GP) distributions. The unique distributional properties of GPs help preserve the ``simulation-free'' nature of CFM training. We show that this generalization of the CFM can effectively reduce the variance in the estimated marginal vector field at a moderate computational cost, thereby improving the quality of the generated samples under common metrics. Additionally, adopting the GP on the streams allows for flexibly linking multiple correlated training data points (e.g., time series). We empirically validate our claim through both simulations and applications to image and neural time series data.

Information-theoretic bounds, while achieving significant success in analyzing the generalization of randomized learning algorithms, have been criticized for their slow convergence rates and overestimation. This paper presents novel bounds that bridge the expected empirical and population risks through a binarized variant of the Jensen-Shannon divergence. Leveraging our foundational lemma that characterizes the interaction between an arbitrary and a binary variable, we derive hypothesis-based bounds that enhance existing conditional mutual information bounds by reducing the number of conditioned samples from $2$ to $1$. We additionally establish prediction-based bounds that surpass prior bounds based on evaluated loss mutual information measures. Thereafter, through a new binarization technique for the evaluated loss variables, we obtain exactly tight generalization bounds broadly applicable to general randomized learning algorithms for any bounded loss functions. Our results effectively address key limitations of previous results in analyzing certain stochastic convex optimization problems, without requiring additional stability or compressibility assumptions about the learning algorithm.

Estimating causal effects is crucial for decision-makers in many applications, but it is particularly challenging with observational network data due to peer interactions. Some algorithms have been proposed to estimate causal effects involving network data, particularly peer effects, but they often fail to tell apart diverse peer effects. To address this issue, we propose a general setting which considers both peer direct effects and peer indirect effects, and the effect of an individual's own treatment, and provide the identification conditions of these causal effects. To differentiate these effects, we leverage causal mediation analysis and tailor it specifically for network data. Furthermore, given the inherent challenges of accurately estimating effects in networked environments, we propose to incorporate attention mechanisms to capture the varying influences of different neighbors and to explore high-order neighbor effects using multi-layer graph neural networks (GNNs). Additionally, we employ the Hilbert-Schmidt Independence Criterion (HSIC) to further enhance the model’s robustness and accuracy. Extensive experiments on two semi-synthetic datasets derived from real-world networks and on a dataset from a recommendation system confirm the effectiveness of our approach. Our findings have the potential to improve intervention strategies in networked systems, particularly in social networks and public health.

Temporal graph neural networks (TGNN) have achieved significant momentum in many real-world dynamic graph tasks. While most existing TGNN attack methods assume worst-case scenarios where attackers have complete knowledge of the input graph, the assumption may not always hold in real-world situations, where attackers can, at best, access information about existing nodes and edges but not future ones after the attack. However, studying adversarial attacks under these constraints is crucial, as limited future knowledge can reveal TGNN vulnerabilities overlooked in idealized settings. Nevertheless, designing effective attacks in such scenarios is challenging: the evolving graph can weaken their impact and make it hard to affect unseen nodes. To address these challenges, we introduce MemFreezing, a novel adversarial attack framework that delivers long-lasting and spreading disruptions in TGNNs without requiring post-attack knowledge of the graph. MemFreezing strategically injects fake nodes or edges to push node memories into a stable “frozen state,” reducing their responsiveness to subsequent graph changes and limiting their ability to convey meaningful information. As the graph evolves, these affected nodes maintain and propagate their frozen state through their neighbors. Experimental results show that MemFreezing persistently degrades TGNN performance across various tasks, offering a more enduring adversarial strategy under limited future knowledge.

The performance of a model trained with noisy labels is often improved by simply *retraining* the model with its *own predicted hard labels* (i.e., $1$/$0$ labels). Yet, a detailed theoretical characterization of this phenomenon is lacking. In this paper, we theoretically analyze retraining in a linearly separable binary classification setting with randomly corrupted labels given to us and prove that retraining can improve the population accuracy obtained by initially training with the given (noisy) labels. To the best of our knowledge, this is the first such theoretical result. Retraining finds application in improving training with local label differential privacy (DP), which involves training with noisy labels. We empirically show that retraining selectively on the samples for which the predicted label matches the given label significantly improves label DP training at no extra privacy cost; we call this consensus-based retraining. For example, when training ResNet-18 on CIFAR-100 with $\epsilon=3$ label DP, we obtain more than $6$% improvement in accuracy with consensus-based retraining.

Ainsworth et al. empirically demonstrated that linear mode connectivity (LMC) can be achieved between two independently trained neural networks (NNs) by applying an appropriate parameter permutation. LMC is satisfied if a linear path with non-increasing test loss exists between the models, suggesting that NNs trained with stochastic gradient descent (SGD) converge to a single approximately convex low-loss basin under permutation symmetries. However, Ainsworth et al. verified LMC for two models and provided only limited discussion on its extension to multiple models. In this paper, we conduct a more detailed empirical analysis. First, we show that existing permutation search methods designed for two models can fail to transfer multiple models into the same convex low-loss basin. Next, we propose a permutation search method using a straight-through estimator for multiple models (STE-MM). We then experimentally demonstrate that even when multiple models are given, the test loss of the merged model remains nearly the same as the losses of the original models when using STE-MM, and the loss barriers between all permuted model pairs are also small. Additionally, from the perspective of the trace of the Hessian matrix, we show that the loss sharpness around the merged model decreases as the number of models increases with STE-MM, indicating that LMC for multiple models is more likely to hold. The source code implementing our method is available at https://github.com/e5-a/STE-MM.

Reward functions are crucial for policy learning. Large Language Models (LLMs), with strong coding capabilities and valuable domain knowledge, provide an automated solution for high-quality reward design. However, code-based reward functions require precise guiding logic and parameter configurations within a vast design space, leading to low optimization efficiency. To address the challenges, we propose an efficient automated reward design framework, called R*, which decomposes reward design into two parts: reward structure evolution and parameter alignment optimization. To design high-quality reward structures, R* maintains a reward function population and modularizes the functional components. LLMs are employed as the mutation operator, and module-level crossover is proposed to facilitate efficient exploration and exploitation. To design more efficient reward parameters, R* first leverages LLMs to generate multiple critic functions for trajectory comparison and annotation. Based on these critics, a voting mechanism is employed to collect the trajectory segments with high-confidence labels. These labeled segments are then used to refine the reward function parameters through preference learning. Experiments on diverse robotic control tasks demonstrate that R* outperforms strong baselines in both reward design efficiency and quality, surpassing human-designed reward functions.

We examine diverging preferences in human-labeled preference datasets. We develop a taxonomy of disagreement sources spanning ten categories across four high-level classes and find that the majority of disagreements are due to factors such as task underspecification or response style. Our findings challenge a standard assumption in reward modeling methods that annotator disagreements can be attributed to simple noise. We then explore how these findings impact two areas of LLM development: reward modeling training and evaluation. In our experiments, we demonstrate how standard reward modeling (e.g., Bradley-Terry) and LLM-as-Judge evaluation methods fail to account for divergence between annotators. These findings highlight challenges in LLM evaluations, which are greatly influenced by divisive features like response style, and in developing pluralistically aligned LLMs. To address these issues, we develop methods for identifying diverging preferences to mitigate their influence in evaluations and during LLM training.

Despite recent advancements in offline multi-task reinforcement learning (MTRL) have harnessed the powerful capabilities of the Transformer architecture, most approaches focus on a limited number of tasks, with scaling to extremely massive tasks remaining a formidable challenge. In this paper, we first revisit the key impact of task numbers on current MTRL method, and further reveal that naively expanding the parameters proves insufficient to counteract the performance degradation as the number of tasks escalates. Building upon these insights, we propose M3DT, a novel mixture-of-experts (MoE) framework that tackles task scalability by further unlocking the model’s parameter scalability. Specifically, we enhance both the architecture and the optimization of the agent, where we strengthen the Decision Transformer (DT) backbone with MoE to reduce task load on parameter subsets, and introduce a three-stage training mechanism to facilitate efficient training with optimal performance. Experimental results show that, by increasing the number of experts, M3DT not only consistently enhances its performance as model expansion on the fixed task numbers, but also exhibits remarkable task scalability, successfully extending to 160 tasks with superior performance.

Subpopulation shift, characterized by a disparity in subpopulation distribution between the training and target datasets, can significantly degrade the performance of machine learning models. Current solutions to subpopulation shift involve modifying empirical risk minimization with re-weighting strategies to improve generalization. This strategy relies on assumptions about the number and nature of subpopulations and annotations on group membership, which are unavailable for many real-world datasets. Instead, we propose using an ensemble of diverse classifiers to adaptively capture risk associated with subpopulations. Given a feature extractor network, we replace its standard linear classification layer with a mixture of prototypical classifiers, where each member is trained to classify the data while focusing on different features and samples from other members. In empirical evaluation on nine real-world datasets, covering diverse domains and kinds of subpopulation shift, our method of Diverse Prototypical Ensembles (DPEs) often outperforms the prior state-of-the-art in worst-group accuracy. The code is available at https://github.com/minhto2802/dpe4subpop.

We consider the basic statistical challenge of designing an "all-purpose" mean estimation algorithm that is recommendable across a variety of settings and models. Recent work by [Lee and Valiant 2022] introduced the first 1-d mean estimator whose error in the standard finite-variance+i.i.d. setting is optimal even in its constant factors; experimental demonstration of its good performance was shown by [Gobet et al. 2022]. Yet, unlike for classic (but not necessarily practical) estimators such as median-of-means and trimmed mean, this new algorithm lacked proven robustness guarantees in other settings, including the settings of adversarial data corruption and heavy-tailed distributions with infinite variance. Such robustness is important for practical use cases. This raises a research question: is it possible to have a mean estimator that is robust, *without* sacrificing provably optimal performance in the standard i.i.d. setting? In this work, we show that Lee and Valiant's estimator is in fact an "all-purpose" mean estimator by proving: (A) It is robust to an $\eta$-fraction of data corruption, even in the strong contamination model; it has optimal estimation error $O(\sigma\sqrt{\eta})$ for distributions with variance $\sigma^2$. (B) For distributions with finite $z^\text{th}$ moment, for $z \in (1,2)$, it has optimal estimation error, matching the lower bounds of [Devroye et al. 2016] up to constants. We further show (C) that outlier robustness for 1-d mean estimators in fact implies neighborhood optimality, a notion of beyond worst-case and distribution-dependent optimality recently introduced by [Dang et al. 2023]. Previously, such an optimality guarantee was only known for median-of-means, but now it holds also for all estimators that are simultaneously *robust* and *sub-Gaussian*, including Lee and Valiant's, resolving a question raised by Dang et al. Lastly, we show (D) the asymptotic normality and efficiency of Lee and Valiant's estimator, as further evidence for its performance across many settings.