ICML 2025 论文列表

Auto-regressive partial differential equation (PDE) foundation models have shown great potential in handling time-dependent data. However, these models suffer from error accumulation caused by the shortcut problem deeply rooted in auto-regressive prediction. The challenge becomes particularly evident for out-of-distribution data, as the pretraining performance may approach random model initialization for downstream tasks with long-term dynamics. To deal with this problem, we propose physics-informed temporal alignment (PITA), a self-supervised learning framework inspired by inverse problem solving. Specifically, PITA aligns the physical dynamics discovered at different time steps on each given PDE trajectory by integrating physics-informed constraints into the self-supervision signal. The alignment is derived from observation data without relying on known physics priors, indicating strong generalization ability to out-of-distribution data. Extensive experiments show that PITA significantly enhances the accuracy and robustness of existing foundation models on diverse time-dependent PDE data. The code is available at \url{https://github.com/SCAILab-USTC/PITA}.

In this manuscript, we study the learning of deep attention neural networks, defined as the composition of multiple self-attention layers, with tied and low-rank weights. We first establish a mapping of such models to sequence multi-index models, a generalization of the widely studied multi-index model to sequential covariates, for which we establish a number of general results. In the context of Bayes-optimal learning, in the limit of large dimension $D$ and proportionally large number of samples $N$, we derive a sharp asymptotic characterization of the optimal performance as well as the performance of the best-known polynomial-time algorithm for this setting --namely approximate message-passing--, and characterize sharp thresholds on the minimal sample complexity required for better-than-random prediction performance. Our analysis uncovers, in particular, how the different layers are learned sequentially. Finally, we discuss how this sequential learning can also be observed in a realistic setup.

Causal reasoning and compositional reasoning are two core aspirations in AI. Measuring the extent of these behaviors requires principled evaluation methods. We explore a unified perspective that considers both behaviors simultaneously, termed *compositional causal reasoning* (CCR): the ability to infer how causal measures compose and, equivalently, how causal quantities propagate through graphs. We instantiate a framework for the systematic evaluation of CCR for the average treatment effect and the probability of necessity and sufficiency. As proof of concept, we demonstrate CCR evaluation for language models in the Llama, Phi, and GPT families. On a math word problem, our framework revealed a range of taxonomically distinct error patterns. CCR errors increased with the complexity of causal paths for all models except o1.

Influence function, a technique rooted in robust statistics, has been adapted in modern machine learning for a novel application: data attribution---quantifying how individual training data points affect a model's predictions. However, the common derivation of influence functions in the data attribution literature is limited to loss functions that decompose into a sum of individual data point losses, with the most prominent examples known as M-estimators. This restricts the application of influence functions to more complex learning objectives, which we refer to as non-decomposable losses, such as contrastive or ranking losses, where a unit loss term depends on multiple data points and cannot be decomposed further. In this work, we bridge this gap by revisiting the general formulation of influence function from robust statistics, which extends beyond M-estimators. Based on this formulation, we propose a novel method, the Versatile Influence Function (VIF), that can be straightforwardly applied to machine learning models trained with any non-decomposable loss. In comparison to the classical approach in statistics, the proposed VIF is designed to fully leverage the power of auto-differentiation, hereby eliminating the need for case-specific derivations of each loss function. We demonstrate the effectiveness of VIF across three examples: Cox regression for survival analysis, node embedding for network analysis, and listwise learning-to-rank for information retrieval. In all cases, the influence estimated by VIF closely resembles the results obtained by brute-force leave-one-out retraining, while being up to 1000 times faster to compute. We believe VIF represents a significant advancement in data attribution, enabling efficient influence-function-based attribution across a wide range of machine learning paradigms, with broad potential for practical use cases.

Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff Diffusion (WyckoffDiff), which generates symmetry-based descriptions of crystals. This is enabled by considering a crystal structure representation that encodes all symmetry, and we design a novel neural network architecture which enables using this representation inside a discrete generative model framework. In addition to respecting symmetry by construction, the discrete nature of our model enables fast generation. We additionally present a new metric, Fréchet Wrenformer Distance, which captures the symmetry aspects of the materials generated, and we benchmark WyckoffDiff against recently proposed generative models for crystal generation. As a proof-of-concept study, we use WyckoffDiff to find new materials below the convex hull of thermodynamical stability.

Does the intrinsic curvature of complex networks hold the key to unveiling graph anomalies that conventional approaches overlook? Reconstruction-based graph anomaly detection (GAD) methods overlook such geometric outliers, focusing only on structural and attribute-level anomalies. To this end, we propose CurvGAD - a mixed-curvature graph autoencoder that introduces the notion of curvature-based geometric anomalies. CurvGAD introduces two parallel pipelines for enhanced anomaly interpretability: (1) Curvature-equivariant geometry reconstruction, which focuses exclusively on reconstructing the edge curvatures using a mixed-curvature, Riemannian encoder and Gaussian kernel-based decoder; and (2) Curvature-invariant structure and attribute reconstruction, which decouples structural and attribute anomalies from geometric irregularities by regularizing graph curvature under discrete Ollivier-Ricci flow, thereby isolating the non-geometric anomalies. By leveraging curvature, CurvGAD refines the existing anomaly classifications and identifies new curvature-driven anomalies. Extensive experimentation over 10 real-world datasets (both homophilic and heterophilic) demonstrates an improvement of up to 6.5% over state-of-the-art GAD methods. The code is available at: https://github.com/karish-grover/curvgad.

Node classification is a fundamental task in graph analysis, with broad applications across various fields. Recent breakthroughs in Large Language Models (LLMs) have enabled LLM-based approaches for this task. Although many studies demonstrate the impressive performance of LLM-based methods, the lack of clear design guidelines may hinder their practical application. In this work, we aim to establish such guidelines through a fair and systematic comparison of these algorithms. As a first step, we developed LLMNodeBed, a comprehensive codebase and testbed for node classification using LLMs. It includes 10 homophilic datasets, 4 heterophilic datasets, 8 LLM-based algorithms, 8 classic baselines, and 3 learning paradigms. Subsequently, we conducted extensive experiments, training and evaluating over 2,700 models, to determine the key settings (e.g., learning paradigms and homophily) and components (e.g., model size and prompt) that affect performance. Our findings uncover 8 insights, e.g., (1) LLM-based methods can significantly outperform traditional methods in a semi-supervised setting, while the advantage is marginal in a supervised setting; (2) Graph Foundation Models can beat open-source LLMs but still fall short of strong LLMs like GPT-4o in a zero-shot setting. We hope that the release of LLMNodeBed, along with our insights, will facilitate reproducible research and inspire future studies in this field. Codes and datasets are released at https://llmnodebed.github.io/.

The *turnstile* continual release model of differential privacy captures scenarios where a privacy-preserving real-time analysis is sought for a dataset evolving through additions and deletions. In typical applications of real-time data analysis, both the length of the stream $T$ and the size of the universe $|\mathcal{U}|$ from which data come can be extremely large. This motivates the study of private algorithms in the turnstile setting using space sublinear in both $T$ and $|\mathcal{U}|$. In this paper, we give the first sublinear space differentially private algorithms for the fundamental problems of counting distinct elements in the turnstile streaming model. Our algorithm achieves, on arbitrary streams, $O_{\eta}(T^{1/3})$ space and additive error, and a $(1+\eta)$-relative approximation for all $\eta \in (0,1)$. Our result significantly improves upon the space requirements of the state-of-the-art algorithms for this problem, which is linear, approaching the known $\Omega(T^{1/4})$ additive error lower bound for arbitrary streams. Moreover, when a bound $W$ on the number of times an item appears in the stream is known, our algorithm provides $O_{\eta}(\sqrt{W})$ additive error, using $O_{\eta}(\sqrt{W})$ space. This additive error asymptotically matches that of prior work which required instead linear space. Our results address an open question posed by Jain et al. about designing low-memory mechanisms for this problem. We complement this results with a space lower bound for this problem, which shows that any algorithm that uses similar techniques must use space $\Omega(T^{1/3})$.

Large Video Models (LVMs) built upon Large Language Models (LLMs) have shown promise in video understanding but often suffer from misalignment with human intuition and video hallucination issues. To address these challenges, we introduce **VistaDPO**, a novel framework for Video Hierarchical Spatial-Temporal Direct Preference Optimization. VistaDPO enhances text-video preference alignment across three hierarchical levels: i) **Instance Level**, aligning overall video content with responses; ii) **Temporal Level**, aligning video temporal semantics with event descriptions; and iii) **Perceptive Level**, aligning spatial objects with language tokens. Given the lack of datasets for fine-grained video-language preference alignment, we construct **VistaDPO-7k**, a dataset of 7.2K QA pairs annotated with chosen and rejected responses, along with spatial-temporal grounding information such as timestamps, keyframes, and bounding boxes. Extensive experiments on benchmarks such as Video Hallucination, Video QA, and Captioning performance tasks demonstrate that VistaDPO significantly improves the performance of existing LVMs, effectively mitigating video-language misalignment and hallucination.

The optimal transport barycenter (a.k.a. Wasserstein barycenter) is a fundamental notion of averaging that extends from the Euclidean space to the Wasserstein space of probability distributions. Computation of the *unregularized* barycenter for discretized probability distributions on point clouds is a challenging task when the domain dimension $d > 1$. Most practical algorithms for approximating the barycenter problem are based on entropic regularization. In this paper, we introduce a nearly linear time $O(m \log{m})$ and linear space complexity $O(m)$ primal-dual algorithm, the *Wasserstein-Descent $\dot{\mathbb{H}}^1$-Ascent* (WDHA) algorithm, for computing the *exact* barycenter when the input probability density functions are discretized on an $m$-point grid. The key success of the WDHA algorithm hinges on alternating between two different yet closely related Wasserstein and Sobolev optimization geometries for the primal barycenter and dual Kantorovich potential subproblems. Under reasonable assumptions, we establish the convergence rate and iteration complexity of WDHA to its stationary point when the step size is appropriately chosen. Superior computational efficacy, scalability, and accuracy over the existing Sinkhorn-type algorithms are demonstrated on high-resolution (e.g., $1024 \times 1024$ images) 2D synthetic and real data.

Robust high-definition (HD) map construction is vital for autonomous driving, yet existing methods often struggle with incomplete multi-view camera data. This paper presents SafeMap, a novel framework specifically designed to ensure accuracy even when certain camera views are missing. SafeMap integrates two key components: the Gaussian-based Perspective View Reconstruction (G-PVR) module and the Distillation-based Bird’s-Eye-View (BEV) Correction (D-BEVC) module. G-PVR leverages prior knowledge of view importance to dynamically prioritize the most informative regions based on the relationships among available camera views. Furthermore, D-BEVC utilizes panoramic BEV features to correct the BEV representations derived from incomplete observations. Together, these components facilitate comprehensive data reconstruction and robust HD map generation. SafeMap is easy to implement and integrates seamlessly into existing systems, offering a plug-and-play solution for enhanced robustness. Experimental results demonstrate that SafeMap significantly outperforms previous methods in both complete and incomplete scenarios, highlighting its superior performance and resilience.

Neural recording technologies now enable simultaneous recording of population activity across multiple brain regions, motivating the development of data-driven models of communication between recorded brain regions. Existing models can struggle to disentangle communication from the effects of unrecorded regions and local neural population dynamics. Here, we introduce Multi-Region Latent Factor Analysis via Dynamical Systems (MR-LFADS), a sequential variational autoencoder composed of region-specific recurrent networks. MR-LFADS features structured information bottlenecks, data-constrained communication, and unsupervised inference of unobserved inputs--features that specifically support disentangling of inter-regional communication, inputs from unobserved regions, and local population dynamics. MR-LFADS outperforms existing approaches at identifying communication across dozens of simulations of task-trained multi-region networks. Applied to large-scale electrophysiology, MR-LFADS predicts brain-wide effects of circuit perturbations that were not seen during model fitting. These validations on synthetic and real neural data suggest that MR-LFADS could serve as a powerful tool for uncovering the principles of brain-wide information processing.

Pipeline parallelism (PP) is widely used for training large language models (LLMs), yet its scalability is often constrained by high activation memory consumption as the number of in-flight microbatches grows with the degree of PP. In this paper, we focus on addressing this challenge by leveraging the under-explored memory offload strategy in PP. With empirical study, we discover that in the majority of standard configurations, at least half, and potentially all, of the activations can be offloaded with negligible overhead. In the cases where full overload is not possible, we introduce a novel selective offload strategy that decreases peak activation memory in a better-than-linear manner. Furthermore, we integrate memory offload with other techniques to jointly consider overall throughput and memory limitation. Our experiments proves that the per-device activation memory effectively reduces with the total number of stages, making PP a stronger alternative than TP, offering up to a 19\% acceleration with even lower memory consumption.

Graph Edit Distance (GED) is a widely used metric for measuring similarity between two graphs. Computing the optimal GED is NP-hard, leading to the development of various neural and non-neural heuristics. While neural methods have achieved improved approximation quality compared to non-neural approaches, they face significant challenges: (1) They require large amounts of ground truth data, which is itself NP-hard to compute. (2) They operate as black boxes, offering limited interpretability. (3) They lack cross-domain generalization, necessitating expensive retraining for each new dataset. We address these limitations with GRAIL, introducing a paradigm shift in this domain. Instead of training a neural model to predict GED, GRAIL employs a novel combination of large language models (LLMs) and automated prompt tuning to generate a *program* that is used to compute GED. This shift from predicting GED to generating programs imparts various advantages, including end-to-end interpretability and an autonomous self-evolutionary learning mechanism without ground-truth supervision. Extensive experiments on seven datasets confirm that GRAIL not only surpasses state-of-the-art GED approximation methods in prediction quality but also achieves robust cross-domain generalization across diverse graph distributions.

Open-source pre-trained models hold great potential for diverse applications, but their utility declines when their training data is unavailable. Data-Free Image Synthesis (DFIS) aims to generate images that approximate the learned data distribution of a pre-trained model without accessing the original data. However, existing DFIS methods produce samples that deviate from the training data distribution due to the lack of prior knowledge about natural images. To overcome this limitation, we propose DDIS, the first Diffusion-assisted Data-free Image Synthesis method that leverages a text-to-image diffusion model as a powerful image prior, improving synthetic image quality. DDIS extracts knowledge about the learned distribution from the given model and uses it to guide the diffusion model, enabling the generation of images that accurately align with the training data distribution. To achieve this, we introduce Domain Alignment Guidance (DAG) that aligns the synthetic data domain with the training data domain during the diffusion sampling process. Furthermore, we optimize a single Class Alignment Token (CAT) embedding to effectively capture class-specific attributes in the training dataset. Experiments on PACS and ImageNet demonstrate that DDIS outperforms prior DFIS methods by generating samples that better reflect the training data distribution, achieving SOTA performance in data-free applications.

Standard conformal prediction ensures marginal coverage but consistently undercovers underrepresented groups, limiting its reliability for fair uncertainty quantification. Group fairness requires prediction sets to achieve a user-specified coverage level within each protected group. While group-wise conformal inference meets this requirement, it often produces excessively wide prediction sets due to limited sample sizes in underrepresented groups, highlighting a fundamental tradeoff between fairness and efficiency. To bridge this gap, we introduce Surrogate-Assisted Group-Clustered Conformal Inference (SAGCCI), a framework that improves efficiency through two key innovations: (1) clustering protected groups with similar conformal score distributions to enhance precision while maintaining fairness, and (2) deriving an efficient influence function that optimally integrates surrogate outcomes to construct tighter prediction sets. Theoretically, SAGCCI guarantees approximate group-conditional coverage in a doubly robust manner under mild convergence conditions, enabling flexible nuisance model estimation. Empirically, through simulations and an analysis of the phase 3 Moderna COVE COVID-19 vaccine trial, we demonstrate that SAGCCI outperforms existing methods, producing narrower prediction sets while maintaining valid group-conditional coverage, effectively balancing fairness and efficiency in uncertainty quantification.

Medical imaging faces significant challenges in single-domain generalization (SDG) due to the diversity of imaging devices and the variability among data collection centers. To address these challenges, we propose \textbf{TinyMIG}, a framework designed to transfer generalization capabilities from vision foundation models to medical imaging SDG. TinyMIG aims to enable lightweight specialized models to mimic the strong generalization capabilities of foundation models in terms of both global feature distribution and local fine-grained details during training. Specifically, for global feature distribution, we propose a Global Distribution Consistency Learning strategy that mimics the prior distributions of the foundation model layer by layer. For local fine-grained details, we further design a Localized Representation Alignment method, which promotes semantic alignment and generalization distillation between the specialized model and the foundation model. These mechanisms collectively enable the specialized model to achieve robust performance in diverse medical imaging scenarios. Extensive experiments on large-scale benchmarks demonstrate that TinyMIG, with extremely low computational cost, significantly outperforms state-of-the-art models, showcasing its superior SDG capabilities. All the code and model weights will be publicly available.

Despite their tremendous success and versatility, Deep Neural Networks (DNNs) such as Large Language Models (LLMs) suffer from inference inefficiency and rely on advanced computational infrastructure. To address these challenges and make these models more accessible and cost-effective, in this paper, we propose algorithms to improve the inference time and memory efficiency of DNNs with binary and ternary weight matrices. Particularly focusing on matrix multiplication as the bottleneck operation of inference, we observe that, once trained, the weight matrices of a model no longer change. This allows us to preprocess these matrices and create indices that help reduce the storage requirements by a logarithmic factor while enabling our efficient inference algorithms. Specifically, for a $n\times n$ weight matrix, our efficient algorithm guarantees a time complexity of $O(\frac{n^2}{\log n})$, a logarithmic factor improvement over the standard vector-matrix multiplication. Besides theoretical analysis, we conduct extensive experiments to evaluate the practical efficiency of our algorithms. Our results confirm the superiority of our approach both with respect to time and memory, as we observed a reduction in the multiplication time up to 29x and memory usage up to 6x. When applied to LLMs, our experiments show up to a 5.24x speedup in the inference time.

Analog circuit topology synthesis is integral to Electronic Design Automation (EDA), enabling the automated creation of circuit structures tailored to specific design requirements. However, the vast design search space and strict constraint adherence make efficient synthesis challenging. Leveraging the versatility of Large Language Models (LLMs), we propose AUTOCIRCUIT-RL, a novel reinforcement learning (RL)-based framework for automated analog circuit synthesis. The framework operates in two phases: instruction tuning, where an LLM learns to generate circuit topologies from structured prompts encoding design constraints, and RL refinement, which further improves the instruction-tuned model using reward models that evaluate validity, efficiency, and output voltage. The refined model is then used directly to generate topologies that satisfy the design constraints. Empirical results show that AUTOCIRCUIT-RL generates ~12% more valid circuits and improves efficiency by ~14% compared to the best baselines, while reducing duplicate generation rates by ~38%. It achieves over 60% success in synthesizing valid circuits with limited training data, demonstrating strong generalization. These findings highlight the framework's effectiveness in scaling to complex circuits while maintaining efficiency and constraint adherence, marking a significant advancement in AI-driven circuit design.