ICML 2025 论文列表

Generative modeling of graphs with spatial structure is essential across many applications from computer graphics to spatial genomics. Recent flow-based generative models have achieved impressive results by gradually adding and then learning to remove noise from these graphs. Existing models, however, use graph neural network architectures that are independent of the noise level, limiting their expressiveness. To address this issue, we introduce *Noise-Conditioned Graph Networks* (NCGNs), a class of graph neural networks that dynamically modify their architecture according to the noise level during generation. Our theoretical and empirical analysis reveals that as noise increases, (1) graphs require information from increasingly distant neighbors and (2) graphs can be effectively represented at lower resolutions. Based on these insights, we develop Dynamic Message Passing (DMP), a specific instantiation of NCGNs that adapts both the range and resolution of message passing to the noise level. DMP consistently outperforms noise independent architectures on a variety of domains including $3$D point clouds, spatiotemporal transcriptomics, and images.

Mixture of Experts (MoE), an ensemble of specialized models equipped with a router that dynamically distributes each input to appropriate experts, has achieved successful results in the field of machine learning. However, theoretical understanding of this architecture is falling behind due to its inherent complexity. In this paper, we theoretically study the sample and runtime complexity of MoE following the stochastic gradient descent when learning a regression task with an underlying cluster structure of single index models. On the one hand, we show that a vanilla neural network fails in detecting such a latent organization as it can only process the problem as a whole. This is intrinsically related to the concept of *information exponent* which is low for each cluster, but increases when we consider the entire task. On the other hand, with a MoE, we show that it succeeds in dividing the problem into easier subproblems by leveraging the ability of each expert to weakly recover the simpler function corresponding to an individual cluster. To the best of our knowledge, this work is among the first to explore the benefits of the MoE framework by examining its SGD dynamics in the context of nonlinear regression.

Large language models(LLMs) have garnered significant attention and demonstrated impressive capabilities in a wide range of applications. However, due to their enormous computational costs, the deployment and application of LLMs are often severely limited. To address this issue, structured pruning is an effective solution to compress the parameters of LLMs. Determining the importance of each sub-module in LLMs and minimizing performance loss are critical issues that need to be carefully addressed in structured pruning. In this paper, we propose an effective and fast structured pruning method named SlimLLM for large language models. For channel and attention head pruning, we evaluate the importance based on the entire channel or head, rather than merely aggregating the importance of individual elements within a sub-module. This approach enables a more holistic consideration of the interdependence among elements within the sub-module. In addition, we design a simple linear regression strategy for the output matrix to quickly recover performance. We also propose layer-based importance ratio to determine the pruning ratio for each layer. Based on the LLaMA benchmark results, our SlimLLM outperforms other methods and achieves state-of-the-art performance.

Curating data for instruction tuning is crucial for enhancing the performance of large language models (LLMs). This work aims to select training data for instruction tuning to improve the LLM performance on specific tasks. Existing methods often rely on next-token prediction (NTP) loss as a proxy for target task performance due to the non-differentiable nature of performance evaluation metrics. They select training data points that are most helpful in reducing validation loss. However, there is a discrepancy between minimizing NTP loss and maximizing performance (e.g., code pass rate in code generation). To remedy this, we introduce a novel Non-differentiable evaluation metric-based InfluenCe Estimation (NICE), which leverages the policy gradient to select the training data that improves the performance. Moreover, NICE can perform data selection in the absence of labels (ground-truth responses) when the evaluation metrics do not require labels (e.g., a reward model can output reward scores without supervision from labels). Experimental results show that our approach outperforms existing data selection baselines that use NTP loss in diverse and realistic scenarios. Notably, subsets selected by NICE often produce models that outperform those trained on the full dataset. Our code is available at https://github.com/JTWang2000/NICE.

Predicting molecular ground-state conformation (i.e., energy-minimized conformation) is crucial for many chemical applications such as molecular docking and property prediction. Classic energy-based simulation is time-consuming when solving this problem, while existing learning-based methods have advantages in computational efficiency but sacrifice accuracy and interpretability. In this work, we propose a novel and effective method to bridge the energy-based simulation and the learning-based strategy, which designs and learns a Wasserstein gradient flow-driven SE(3)-Transformer, called WGFormer, for ground-state conformation prediction. Specifically, our method tackles this task within an auto-encoding framework, which encodes low-quality conformations by the proposed WGFormer and decodes corresponding ground-state conformations by an MLP. The architecture of WGFormer corresponds to Wasserstein gradient flows --- it optimizes conformations by minimizing an energy function defined on the latent mixture models of atoms, thereby significantly improving performance and interpretability. Extensive experiments demonstrate that our method consistently outperforms state-of-the-art competitors, providing a new and insightful paradigm to predict ground-state conformation. The code is available at https://github.com/FanmengWang/WGFormer.

Pathology image segmentation plays a pivotal role in artificial digital pathology diagnosis and treatment. Existing approaches to pathology image segmentation are hindered by labor-intensive annotation processes and limited accuracy in tail-class identification, primarily due to the long-tail distribution inherent in gigapixel pathology images. In this work, we introduce the Laplace Diffusion Model, referred to as L-Diffusion, an innovative framework tailored for efficient pathology image segmentation. L-Diffusion utilizes multiple Laplace distributions, as opposed to Gaussian distributions, to model distinct components—a methodology supported by theoretical analysis that significantly enhances the decomposition of features within the feature space. A sequence of feature maps is initially generated through a series of diffusion steps. Following this, contrastive learning is employed to refine the pixel-wise vectors derived from the feature map sequence. By utilizing these highly discriminative pixel-wise vectors, the segmentation module achieves a harmonious balance of precision and robustness with remarkable efficiency. Extensive experimental evaluations demonstrate that L-Diffusion attains improvements of up to 7.16\%, 26.74\%, 16.52\%, and 3.55\% on tissue segmentation datasets, and 20.09\%, 10.67\%, 14.42\%, and 10.41\% on cell segmentation datasets, as quantified by DICE, MPA, mIoU, and FwIoU metrics. The source are available at https://github.com/Lweihan/LDiffusion.

This paper presents ThinkDiff, a novel alignment paradigm that empowers text-to-image diffusion models with multimodal in-context understanding and reasoning capabilities by integrating the strengths of vision-language models (VLMs). Existing multimodal diffusion finetuning methods largely focus on pixel-level reconstruction rather than in-context reasoning, and are constrained by the complexity and limited availability of reasoning-based datasets. ThinkDiff addresses these challenges by leveraging vision-language training as a proxy task, aligning VLMs with the decoder of an encoder-decoder large language model (LLM) instead of a diffusion decoder. This proxy task builds on the observation that the **LLM decoder** shares the same input feature space with **diffusion decoders** that use the corresponding **LLM encoder** for prompt embedding. As a result, aligning VLMs with diffusion decoders can be simplified through alignment with the LLM decoder. Without complex training and datasets, ThinkDiff effectively unleashes understanding, reasoning, and composing capabilities in diffusion models. Experiments demonstrate that ThinkDiff significantly improves accuracy from 19.2% to 46.3% on the challenging CoBSAT benchmark for multimodal in-context reasoning generation, with only 5 hours of training on 4 A100 GPUs. Additionally, ThinkDiff demonstrates exceptional performance in composing multiple images and texts into logically coherent images. Project page: https://mizhenxing.github.io/ThinkDiff.

Hyper-relational knowledge graphs (HKGs) enrich knowledge graphs by extending a triplet to a hyper-relational fact, where a set of qualifiers adds auxiliary information to a triplet. While many HKG representation learning methods have been proposed, they often fail to effectively utilize the HKG's structure. This paper demonstrates that thoroughly leveraging the structure of an HKG is crucial for reasoning on HKGs, and a purely structure-based representation learning method can achieve state-of-the-art performance on various link prediction tasks. We propose MAYPL, which learns to initialize representation vectors based on the structure of an HKG and employs an attentive neural message passing consisting of fact-level message computation and entity-centric and relation-centric aggregations, thereby computing the representations based solely on the structure. Due to its structure-driven learning, MAYPL can conduct inductive inferences on new entities and relations. MAYPL outperforms 40 knowledge graph completion methods in 10 datasets, compared with different baseline methods on different datasets to be tested from diverse perspectives.

We study the computational model where we can access a matrix $\mathbf{A}$ only by computing matrix-vector products $\mathbf{A}\mathrm{x}$ for vectors of the form $\mathrm{x} = \mathrm{x}_1 \otimes \cdots \otimes \mathrm{x}_q$. We prove exponential lower bounds on the number of queries needed to estimate various properties, including the trace and the top eigenvalue of $\mathbf{A}$. Our proofs hold for all adaptive algorithms, modulo a mild conditioning assumption on the algorithm's queries. We further prove that algorithms whose queries come from a small alphabet (e.g., $\mathrm{x}_i \in \\{\pm1\\}^n$) cannot test if $\mathbf{A}$ is identically zero with polynomial complexity, despite the fact that a single query using Gaussian vectors solves the problem with probability 1. In steep contrast to the non-Kronecker case, this shows that sketching $\mathbf{A}$ with different distributions of the same subguassian norm can yield exponentially different query complexities. Our proofs follow from the observation that random vectors with Kronecker structure have exponentially smaller inner products than their non-Kronecker counterparts.

This paper addresses the problem of quantifying diversity for a set of objects. First, we conduct a systematic review of existing diversity measures and explore their undesirable behavior in certain cases. Based on this review, we formulate three desirable properties (axioms) of a reliable diversity measure: monotonicity, uniqueness, and continuity. We show that none of the existing measures has all three properties and thus these measures are not suitable for quantifying diversity. Then, we construct two examples of measures that have all the desirable properties, thus proving that the list of axioms is not self-contradictory. Unfortunately, the constructed examples are too computationally expensive (NP-hard) for practical use. Thus, we pose an open problem of constructing a diversity measure that has all the listed properties and can be computed in practice or proving that all such measures are NP-hard to compute.

Neural causal discovery methods have recently improved in terms of scalability and computational efficiency. However, our systematic evaluation highlights significant room for improvement in their accuracy when uncovering causal structures. We identify a fundamental limitation: \textit{unavoidable likelihood score estimation errors disallow distinguishing the true structure}, even for small graphs and relatively large sample sizes. Furthermore, we identify the faithfulness property as a critical bottleneck: (i) it is likely to be violated across any reasonable dataset size range, and (ii) its violation directly undermines the performance of neural penalized-likelihood discovery methods. These findings lead us to conclude that progress within the current paradigm is fundamentally constrained, necessitating a paradigm shift in this domain.

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/

Irregular Multivariate Time Series (IMTS) forecasting is challenging due to the unaligned nature of multi-channel signals and the prevalence of extensive missing data. Existing methods struggle to capture reliable temporal patterns from such data due to significant missing values. While pre-trained foundation models show potential for addressing these challenges, they are typically designed for Regularly Sampled Time Series (RTS). Motivated by the visual Mask AutoEncoder's (MAE) powerful capability for modeling sparse multi-channel information and its success in RTS forecasting, we propose **VIMTS**, a framework adapting **V**isual MAE for **IMTS** forecasting. To mitigate the effect of missing values, VIMTS first processes IMTS along the timeline into feature patches at equal intervals. These patches are then complemented using learned cross-channel dependencies. Then it leverages visual MAE's capability in handling sparse multichannel data for patch reconstruction, followed by a coarse-to-fine technique to generate precise predictions from focused contexts. In addition, we integrate self-supervised learning for improved IMTS modeling by adapting the visual MAE to IMTS data. Extensive experiments demonstrate VIMTS's superior performance and few-shot capability, advancing the application of visual foundation models in more general time series tasks. Our code is available at https://github.com/WHU-HZY/VIMTS.

Weight matrix compression has been demonstrated to effectively reduce overfitting and improve the generalization performance of deep neural networks. Compression is primarily achieved by filtering out noisy eigenvalues of the weight matrix. In this work, a novel **Population Double Bulk (PDB) model** is proposed to characterize the eigenvalue behavior of the weight matrix, which is more general than the existing Population Unit Bulk (PUB) model. Based on PDB model and Random Matrix Theory (RMT), we have discovered a new **PDBLS algorithm** for determining the boundary between noisy eigenvalues and information. A **PDB Noise-Filtering algorithm** is further introduced to reduce the rank of the weight matrix for compression. Experiments show that our PDB model fits the empirical distribution of eigenvalues of the weight matrix better than the PUB model, and our compressed weight matrices have lower rank at the same level of test accuracy. In some cases, our compression method can even improve generalization performance when labels contain noise. The code is avaliable at https://github.com/xlwu571/PDBLS.

Latent diffusion models have emerged as the leading approach for generating high-quality images and videos, utilizing compressed latent representations to reduce the computational burden of the diffusion process. While recent advancements have primarily focused on scaling diffusion backbones and improving autoencoder reconstruction quality, the interaction between these components has received comparatively less attention. In this work, we perform a spectral analysis of modern autoencoders and identify inordinate high-frequency components in their latent spaces, which are especially pronounced in the autoencoders with a large bottleneck channel size. We hypothesize that this high-frequency component interferes with the coarse-to-fine nature of the diffusion synthesis process and hinders the generation quality. To mitigate the issue, we propose scale equivariance: a simple regularization strategy that aligns latent and RGB spaces across frequencies by enforcing scale equivariance in the decoder. It requires minimal code changes and only up to $20$K autoencoder fine-tuning steps, yet significantly improves generation quality, reducing FID by 19% for image generation on ImageNet-1K 256x256 and FVD by at least 44% for video generation on Kinetics-700 17x256x256. The source code is available at https://github.com/snap-research/diffusability.

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.

Recently, latent action learning, pioneered by Latent Action Policies (LAPO), have shown remarkable pre-training efficiency on observation-only data, offering potential for leveraging vast amounts of video available on the web for embodied AI. However, prior work has focused on distractor-free data, where changes between observations are primarily explained by ground-truth actions. Unfortunately, real-world videos contain action-correlated distractors that may hinder latent action learning. Using Distracting Control Suite (DCS) we empirically investigate the effect of distractors on latent action learning and demonstrate that LAPO struggle in such scenario. We propose LAOM, a simple LAPO modification that improves the quality of latent actions by **8x**, as measured by linear probing. Importantly, we show that providing supervision with ground-truth actions, as few as 2.5% of the full dataset, during latent action learning improves downstream performance by **4.2x** on average. Our findings suggest that integrating supervision during Latent Action Models (LAM) training is critical in the presence of distractors, challenging the conventional pipeline of first learning LAM and only then decoding from latent to ground-truth actions.

Long-range graph tasks --- those dependent on interactions between `distant' nodes --- are an open problem in graph neural network research. Real-world benchmark tasks, especially the Long Range Graph Benchmark, have become popular for validating the long-range capability of proposed architectures. However, this is an empirical approach that lacks both robustness and theoretical underpinning; a more principled characterization of the long-range problem is required. To bridge this gap, we formalize long-range interactions in graph tasks, introduce a **range measure** for operators on graphs, and validate it with synthetic experiments. We then leverage our measure to examine commonly used tasks and architectures, and discuss to what extent they are, in fact, long-range. We believe our work advances efforts to define and address the long-range problem on graphs, and that our range measure will aid evaluation of new datasets and architectures.

Diffusion policies have shown promise in learning complex behaviors from demonstrations, particularly for tasks requiring precise control and long-term planning. However, they face challenges in robustness when encountering distribution shifts. This paper explores improving diffusion-based imitation learning models through online interactions with the environment. We propose OTPR (Optimal Transport-guided score-based diffusion Policy for Reinforcement learning fine-tuning), a novel method that integrates diffusion policies with RL using optimal transport theory. OTPR leverages the Q-function as a transport cost and views the policy as an optimal transport map, enabling efficient and stable fine-tuning. Moreover, we introduce masked optimal transport to guide state-action matching using expert keypoints and a compatibility-based resampling strategy to enhance training stability. Experiments on three simulation tasks demonstrate OTPR's superior performance and robustness compared to existing methods, especially in complex and sparse-reward environments. In sum, OTPR provides an effective framework for combining IL and RL, achieving versatile and reliable policy learning.