ICML 2025 论文列表

While Graph Neural Networks and Transformers have shown promise in predicting molecular properties, they struggle with directly modeling complex many-body interactions. Current methods often approximate interactions like three- and four-body terms in message passing, while attention-based models, despite enabling direct atom communication, are typically limited to triplets, making higher-order interactions computationally demanding. To address the limitations, we introduce MABNet, a geometric attention framework designed to model four-body interactions by facilitating direct communication among atomic quartets. This approach bypasses the computational bottlenecks associated with traditional triplet-based attention mechanisms, allowing for the efficient handling of higher-order interactions. MABNet achieves state-of-the-art performance on benchmarks like MD22 and SPICE. These improvements underscore its capability to accurately capture intricate many-body interactions in large molecules. By unifying rigorous many-body physics with computational efficiency, MABNet advances molecular simulations for applications in drug design and materials discovery, while its extensible framework paves the way for modeling higher-order quantum effects.

When training deep neural networks with gradient descent, sharpness often increases---a phenomenon known as *progressive sharpening*---before saturating at the *edge of stability*. Although commonly observed in practice, the underlying mechanisms behind progressive sharpening remain poorly understood. In this work, we study this phenomenon using a minimalist model: a deep linear network with a single neuron per layer. We show that this simple model effectively captures the sharpness dynamics observed in recent empirical studies, offering a simple testbed to better understand neural network training. Moreover, we theoretically analyze how dataset properties, network depth, stochasticity of optimizers, and step size affect the degree of progressive sharpening in the minimalist model. We then empirically demonstrate how these theoretical insights extend to practical scenarios. This study offers a deeper understanding of sharpness dynamics in neural network training, highlighting the interplay between depth, training data, and optimizers.

Simulating a single trajectory of a dynamical system under some state-dependent policy is a core bottleneck in policy optimization (PO) algorithms. The many inherently serial policy evaluations that must be performed in a single simulation constitute the bulk of this bottleneck. In applying PO to supply chain optimization (SCO) problems, simulating a single sample path corresponding to one month of a supply chain can take several hours. We present an iterative algorithm to accelerate policy simulation, dubbed Picard Iteration. This scheme carefully assigns policy evaluation tasks to independent processes. Within an iteration, any given process evaluates the policy only on its assigned tasks while assuming a certain ‘cached’ evaluation for other tasks; the cache is updated at the end of the iteration. Implemented on GPUs, this scheme admits batched evaluation of the policy across a single trajectory. We prove that the structure afforded by many SCO problems allows convergence in a small number of iterations independent of the horizon. We demonstrate practical speedups of 400x on large-scale SCO problems even with a single GPU, and also demonstrate practical efficacy in other RL environments.

Pseudo-labeling is a widely used strategy in semi-supervised learning. Existing methods typically select predicted labels with high confidence scores and high training stationarity, as pseudo-labels to augment training sets. In contrast, this paper explores the pseudo-labeling potential of predicted labels that **do not** exhibit these characteristics. We discover a new type of predicted labels suitable for pseudo-labeling, termed *two-phase labels*, which exhibit a two-phase pattern during training: *they are initially predicted as one category in early training stages and switch to another category in subsequent epochs.* Case studies show the two-phase labels are informative for decision boundaries. To effectively identify the two-phase labels, we design a 2-*phasic* metric that mathematically characterizes their spatial and temporal patterns. Furthermore, we propose a loss function tailored for two-phase pseudo-labeling learning, allowing models not only to learn correct correlations but also to eliminate false ones. Extensive experiments on eight datasets show that **our proposed 2-*phasic* metric acts as a powerful booster** for existing pseudo-labeling methods by additionally incorporating the two-phase labels, achieving an average classification accuracy gain of 1.73% on image datasets and 1.92% on graph datasets.

Benchmark datasets have proved pivotal to the success of graph learning, and *good* benchmark datasets are crucial to guide the development of the field. Recent research has highlighted problems with graph-learning datasets and benchmarking practices—revealing, for example, that methods which ignore the graph structure can outperform graph-based approaches. Such findings raise two questions: (1) What makes a good graph-learning dataset, and (2) how can we evaluate dataset quality in graph learning? Our work addresses these questions. As the classic evaluation setup uses datasets to evaluate models, it does not apply to dataset evaluation. Hence, we start from first principles. Observing that graph-learning datasets uniquely combine two modes—graph structure and node features—, we introduce RINGS, a flexible and extensible *mode-perturbation framework* to assess the quality of graph-learning datasets based on *dataset ablations*—i.e., quantifying differences between the original dataset and its perturbed representations. Within this framework, we propose two measures—*performance separability* and *mode complementarity*—as evaluation tools, each assessing the capacity of a graph dataset to benchmark the power and efficacy of graph-learning methods from a distinct angle. We demonstrate the utility of our framework for dataset evaluation via extensive experiments on graph-level tasks and derive actionable recommendations for improving the evaluation of graph-learning methods. Our work opens new research directions in data-centric graph learning, and it constitutes a step toward the systematic *evaluation of evaluations*.

Predictive tasks on relational databases are critical in real-world applications spanning e-commerce, healthcare, and social media. To address these tasks effectively, Relational Deep Learning (RDL) encodes relational data as graphs, enabling Graph Neural Networks (GNNs) to exploit relational structures for improved predictions. However, existing RDL methods often overlook the intrinsic structural properties of the graphs built from relational databases, leading to modeling inefficiencies, particularly in handling many-to-many relationships. Here we introduce RelGNN, a novel GNN framework specifically designed to leverage the unique structural characteristics of the graphs built from relational databases. At the core of our approach is the introduction of atomic routes, which are simple paths that enable direct single-hop interactions between the source and destination nodes. Building upon these atomic routes, RelGNN designs new composite message passing and graph attention mechanisms that reduce redundancy, highlight key signals, and enhance predictive accuracy. RelGNN is evaluated on 30 diverse real-world tasks from Relbench (Fey et al., 2024), and achieves state-of-the-art performance on the vast majority of tasks, with improvements of up to 25%.

Spatial Transcriptomics (ST) is a method that captures gene expression profiles aligned with spatial coordinates. The discrete spatial distribution and the super-high dimensional sequencing results make ST data challenging to be modeled effectively. In this paper, we manage to model ST in a continuous and compact manner by the proposed tool, SUICA, empowered by the great approximation capability of Implicit Neural Representations (INRs) that can enhance both the spatial density and the gene expression. Concretely within the proposed SUICA, we incorporate a graph-augmented Autoencoder to effectively model the context information of the unstructured spots and provide informative embeddings that are structure-aware for spatial mapping. We also tackle the extremely skewed distribution in a regression-by-classification fashion and enforce classification-based loss functions for the optimization of SUICA. By extensive experiments of a wide range of common ST platforms under varying degradations, SUICA outperforms both conventional INR variants and SOTA methods regarding numerical fidelity, statistical correlation, and bio-conservation. The prediction by SUICA also showcases amplified gene signatures that enriches the bio-conservation of the raw data and benefits subsequent analysis.

To avoid myopic behavior, multi-step lookahead Bayesian optimization (BO) algorithms consider the sequential nature of BO and have demonstrated promising results in recent years. However, owing to the curse of dimensionality, most of these methods make significant approximations or suffer scalability issues. This paper presents a novel reinforcement learning (RL)-based framework for multi-step lookahead BO in high-dimensional black-box optimization problems. The proposed method enhances the scalability and decision-making quality of multi-step lookahead BO by efficiently solving the sequential dynamic program of the BO process in a near-optimal manner using RL. We first introduce an Attention-DeepSets encoder to represent the state of knowledge to the RL agent and subsequently propose a multi-task, fine-tuning procedure based on end-to-end (encoder-RL) on-policy learning. We evaluate the proposed method, EARL-BO (Encoder Augmented RL for BO), on synthetic benchmark functions and hyperparameter tuning problems, finding significantly improved performance compared to existing multi-step lookahead and high-dimensional BO methods.

Dynamic data selection aims to accelerate training with lossless performances. However, reducing training data inherently limits data diversity, potentially hindering generalization. While data augmentation is widely used to enhance diversity, it is typically not optimized in conjunction with selection. As a result, directly combining these techniques fails to fully exploit their synergies. To tackle the challenge, we propose a novel online data training framework that, for the first time, unifies dynamic data selection and augmentation, achieving both training efficiency and enhanced performance. Our method estimates each sample's joint distribution of local density and multimodal semantic consistency, allowing for the targeted selection of augmentation-suitable samples while suppressing the inclusion of noisy or ambiguous data. This enables a more significant reduction in dataset size without sacrificing model generalization. Experimental results demonstrate that our method outperforms existing state-of-the-art approaches on various benchmark datasets and architectures, e.g., reducing 50% training costs on ImageNet-1k with lossless performance. Furthermore, our approach enhances noise resistance and improves model robustness, reinforcing its practical utility in real-world scenarios.

Continual Instruction Tuning (CIT) is adopted to continually instruct Large Models to follow human intent data by data. It is observed that existing gradient update would heavily destroy the performance on previous datasets during CIT process. Instead, Exponential Moving Average (EMA), owns the ability to trace previous parameters, which can aid in decreasing forgetting. Nonetheless, its stable balance weight fails to deal with the ever-changing datasets, leading to the out-of-balance between plasticity and stability. In this paper, we propose a general continual instruction tuning framework to address the challenge. Starting from the trade-off prerequisite and EMA update, we propose the plasticity and stability ideal condition. Based on Taylor expansion in the loss function, we find the optimal balance weight can be automatically determined by the gradients and learned parameters. Therefore, we propose a stable-plasticity balanced coefficient to avoid knowledge interference. Based on the semantic similarity of the instructions, we can determine whether to retrain or expand the training parameters and allocate the most suitable parameters for the testing instances. Extensive experiments across multiple continual instruction tuning benchmarks demonstrate that our approach not only enhances anti-forgetting capabilities but also significantly improves overall continual tuning performance. Our code is available at https://github.com/JingyangQiao/CoIN.

A key component of transformers is the attention mechanism orchestrating how each token influences the propagation of every other token along the layers of a transformer. In this paper we provide a rigorous, mathematical analysis of the asymptotic properties of attention in transformers. Although we present several results based on different assumptions, all of them point to the same conclusion, all tokens asymptotically converge to each other, a phenomenon that has been empirically reported in the literature. Our findings are carefully compared with existing theoretical results and illustrated by simulations and experimental studies using the GPT-2 model.

Learning a latent dynamics model provides a task-agnostic representation of an agent's understanding of its environment. Leveraging this knowledge for model-based reinforcement learning (RL) holds the potential to improve sample efficiency over model-free methods by learning from imagined rollouts. Furthermore, because the latent space serves as input to behavior models, the informative representations learned by the world model facilitate efficient learning of desired skills. Most existing methods rely on holistic representations of the environment’s state. In contrast, humans reason about objects and their interactions, predicting how actions will affect specific parts of their surroundings. Inspired by this, we propose *Slot-Attention for Object-centric Latent Dynamics (SOLD)*, a novel model-based RL algorithm that learns object-centric dynamics models in an unsupervised manner from pixel inputs. We demonstrate that the structured latent space not only improves model interpretability but also provides a valuable input space for behavior models to reason over. Our results show that SOLD outperforms DreamerV3 and TD-MPC2 - state-of-the-art model-based RL algorithms - across a range of multi-object manipulation environments that require both relational reasoning and dexterous control. Videos and code are available at https:// slot-latent-dynamics.github.io.

Kernel method-based intensity estimators, formulated within reproducing kernel Hilbert spaces (RKHSs), and classical kernel intensity estimators (KIEs) have been among the most easy-to-implement and feasible methods for estimating the intensity functions of inhomogeneous Poisson processes. While both approaches share the term "kernel", they are founded on distinct theoretical principles, each with its own strengths and limitations. In this paper, we propose a novel regularized kernel method for Poisson processes based on the least squares loss and show that the resulting intensity estimator involves a specialized variant of the representer theorem: it has the dual coefficient of unity and coincides with classical KIEs. This result provides new theoretical insights into the connection between classical KIEs and kernel method-based intensity estimators, while enabling us to develop an efficient KIE by leveraging advanced techniques from RKHS theory. We refer to the proposed model as the *kernel method-based kernel intensity estimator* (K$^2$IE). Through experiments on synthetic datasets, we show that K$^2$IE achieves comparable predictive performance while significantly surpassing the state-of-the-art kernel method-based estimator in computational efficiency.

We study tensor completion (TC) through the lens of low-rank tensor decomposition (TD). Many TD algorithms use fast alternating minimization methods to solve _highly structured_ linear regression problems at each step (e.g., for CP, Tucker, and tensor-train decompositions). However, such algebraic structure is often lost in TC regression problems, making direct extensions unclear. This work proposes a novel _lifting_ method for approximately solving TC regression problems using structured TD regression algorithms as blackbox subroutines, enabling sublinear-time methods. We analyze the convergence rate of our approximate Richardson iteration-based algorithm, and our empirical study shows that it can be 100x faster than direct methods for CP completion on real-world tensors.

Soft Actor-Critic (SAC) has achieved notable success in continuous control tasks but struggles in sparse reward settings, where infrequent rewards make efficient exploration challenging. While novelty-based exploration methods address this issue by encouraging the agent to explore novel states, they are not trivial to apply to SAC. In particular, managing the interaction between novelty-based exploration and SAC’s stochastic policy can lead to inefficient exploration and redundant sample collection. In this paper, we propose KEA (Keeping Exploration Alive) which tackles the inefficiencies in balancing exploration strategies when combining SAC with novelty-based exploration. KEA integrates a novelty-augmented SAC with a standard SAC agent, proactively coordinated via a switching mechanism. This coordination allows the agent to maintain stochasticity in high-novelty regions, enhancing exploration efficiency and reducing repeated sample collection. We first analyze this potential issue in a 2D navigation task, and then evaluate KEA on the DeepSea hard-exploration benchmark as well as sparse reward control tasks from the DeepMind Control Suite. Compared to state-of-the-art novelty-based exploration baselines, our experiments show that KEA significantly improves learning efficiency and robustness in sparse reward setups.

Diffusion models have shown great promise in decision-making, also known as diffusion planning. However, the slow inference speeds limit their potential for broader real-world applications. Here, we introduce **Habi**, a general framework that transforms powerful but slow diffusion planning models into fast decision-making models, which mimics the cognitive process in the brain that costly goal-directed behavior gradually transitions to efficient habitual behavior with repetitive practice. Even using a laptop CPU, the habitized model can achieve an average **800+ Hz** decision-making frequency (faster than previous diffusion planners by orders of magnitude) on standard offline reinforcement learning benchmarks D4RL, while maintaining comparable or even higher performance compared to its corresponding diffusion planner. Our work proposes a fresh perspective of leveraging powerful diffusion models for real-world decision-making tasks. We also provide robust evaluations and analysis, offering insights from both biological and engineering perspectives for efficient and effective decision-making.

Recent studies have shown that supervised fine-tuning of LLMs on a small number of high-quality datasets can yield strong reasoning capabilities. However, full fine-tuning (Full FT), while powerful, is computationally expensive and susceptible to overfitting and catastrophic forgetting, particularly when data is limited. Sparse fine-tuning, which previously achieved notable success by updating only a small subset of model parameters, offers a promising trade-off between efficiency and effectiveness. Yet, it has lagged behind in the LLM era due to the difficulty of identifying parameters truly critical for reasoning. In this work, we state that weights with the largest magnitude after low-rank approximation are critical weights for fine-tuning, which we call *Principal Weights*. Surprisingly, while magnitude-based sparse fine-tuning performs poorly as a baseline on LLM fine-tuning, it becomes highly effective after rank reduction. These insights motivate our method: **L**ow-rank **I**nformed Sparse **F**ine-**T**uning ($\texttt{LIFT}$). $\texttt{LIFT}$ only updates the top 5% *Principal Weights* throughout training and consistently achieves better performance on reasoning tasks than Full FT, while maintaining memory efficiency on par with popular parameter-efficient fine-tuning methods. In addition to strong performance on target domains such as arithmetic reasoning, $\texttt{LIFT}$ also retains up to 20% more source-domain knowledge, compared to Full FT and LoRA. Our code is available at: https://github.com/zihanghliu/LIFT.

This paper investigates the convergence behavior of score-based graph generative models (SGGMs). Unlike common score-based generative models (SGMs) that are governed by a single stochastic differential equation (SDE), SGGMs utilize a system of dependent SDEs, where the graph structure and node features are modeled separately, while accounting for their inherent dependencies. This distinction makes existing convergence analyses from SGMs inapplicable for SGGMs. In this work, we present the first convergence analysis for SGGMs, focusing on the convergence bound (the risk of generative error) across three key graph generation paradigms: (1) feature generation with a fixed graph structure, (2) graph structure generation with fixed node features, and (3) joint generation of both graph structure and node features. Our analysis reveals several unique factors specific to SGGMs (e.g., the topological properties of the graph structure) which significantly affect the convergence bound. Additionally, we offer theoretical insights into the selection of hyperparameters (e.g., sampling steps and diffusion length) and advocate for techniques like normalization to improve convergence. To validate our theoretical findings, we conduct a controlled empirical study using a synthetic graph model. The results in this paper contribute to a deeper theoretical understanding of SGGMs and offer practical guidance for designing more efficient and effective SGGMs.

The application of deep learning for partial differential equation (PDE)-constrained control is gaining increasing attention. However, existing methods rarely consider safety requirements crucial in real-world applications. To address this limitation, we propose Safe Diffusion Models for PDE Control (SafeDiffCon), which introduce the uncertainty quantile as model uncertainty quantification to achieve optimal control under safety constraints through both post-training and inference phases. Firstly, our approach post-trains a pre-trained diffusion model to generate control sequences that better satisfy safety constraints while achieving improved control objectives via a reweighted diffusion loss, which incorporates the uncertainty quantile estimated using conformal prediction. Secondly, during inference, the diffusion model dynamically adjusts both its generation process and parameters through iterative guidance and fine-tuning, conditioned on control targets while simultaneously integrating the estimated uncertainty quantile. We evaluate SafeDiffCon on three control tasks: 1D Burgers' equation, 2D incompressible fluid, and controlled nuclear fusion problem. Results demonstrate that SafeDiffCon is the only method that satisfies all safety constraints, whereas other classical and deep learning baselines fail. Furthermore, while adhering to safety constraints, SafeDiffCon achieves the best control performance. The code can be found at https://github.com/AI4Science-WestlakeU/safediffcon.