ICML 2025 论文列表

Motion synthesis for diverse object categories holds great potential for 3D content creation but remains underexplored due to two key challenges: (1) the lack of comprehensive motion datasets that include a wide range of high-quality motions and annotations, and (2) the absence of methods capable of handling heterogeneous skeletal templates from diverse objects. To address these challenges, we contribute the following: First, we augment the Truebones Zoo dataset—a high-quality animal motion dataset covering over 70 species—by annotating it with detailed text descriptions, making it suitable for text-based motion synthesis. Second, we introduce rig augmentation techniques that generate diverse motion data while preserving consistent dynamics, enabling models to adapt to various skeletal configurations. Finally, we redesign existing motion diffusion models to dynamically adapt to arbitrary skeletal templates, enabling motion synthesis for a diverse range of objects with varying structures. Experiments show that our method learns to generate high-fidelity motions from textual descriptions for diverse and even unseen objects, setting a strong foundation for motion synthesis across diverse object categories and skeletal templates. Qualitative results are available on this [link](https://t2m4lvo.github.io).

Motivated by an open direction in existing literature, we study the 1-identification problem, a fundamental multi-armed bandit formulation on pure exploration. The goal is to determine whether there exists an arm whose mean reward is at least a known threshold $\mu_0$, or to output \textsf{None} if it believes such an arm does not exist. The agent needs to guarantee its output is correct with probability at least $1-\delta$. Degenne & Koolen 2019 has established the asymptotically tight sample complexity for the 1-identification problem, but they commented that the non-asymptotic analysis remains unclear. We design a new algorithm Sequential-Exploration-Exploitation (SEE), and conduct theoretical analysis from the non-asymptotic perspective. Novel to the literature, we achieve near optimality, in the sense of matching upper and lower bounds on the pulling complexity. The gap between the upper and lower bounds is up to a polynomial logarithmic factor. The numerical result also indicates the effectiveness of our algorithm, compared to existing benchmarks.

The goal of offline model-based optimization (MBO) is to propose new designs that maximize a reward function given only an offline dataset. However, an important desiderata is to also propose a *diverse* set of final candidates that capture many optimal and near-optimal design configurations. We propose **D**iversit**y** I**n** **A**dversarial **M**odel-based **O**ptimization (**DynAMO**) as a novel method to introduce design diversity as an explicit objective into any MBO problem. Our key insight is to formulate diversity as a *distribution matching problem* where the distribution of generated designs captures the inherent diversity contained within the offline dataset. Extensive experiments spanning multiple scientific domains show that DynAMO can be used with common optimization methods to significantly improve the diversity of proposed designs while still discovering high-quality candidates.

Correlation analysis is a fundamental step in uncovering meaningful insights from complex datasets. In this paper, we study the problem of detecting correlations between two random graphs following the Gaussian Wigner model with unlabeled vertices. Specifically, the task is formulated as a hypothesis testing problem: under the null hypothesis, the two graphs are independent, while under the alternative hypothesis, they are edge-correlated through a latent vertex permutation, yet maintain the same marginal distributions as under the null. We focus on the scenario where two induced subgraphs, each with a fixed number of vertices, are sampled. We determine the optimal rate for the sample size required for correlation detection, derived through an analysis of the conditional second moment. Additionally, we propose an efficient approximate algorithm that significantly reduces running time.

Federated learning provides an efficient privacy-preserving distributed training framework for large language models, addressing the growing scarcity of publicly available training data while enabling the utilization of private datasets. While integrating large language model fine-tuning with federated learning emerges as a promising research direction, researchers pay limited attention to non-IID instruction-following scenarios. Our key insight is decomposing client updates into consensus and divergence components, enabling the model to maintain core capabilities while adapting to domain-specific knowledge. We propose a novel federated learning framework called **FedICU** (Splitting with **I**mportan**C**e-aware **U**pdating for Heterogeneous **Fed**erated Learning with Large Language Models), which introduces an aggregation mechanism that dynamically balances these components based on their contribution to global model performance, while implementing an importance-aware parameter updating strategy to prevent catastrophic forgetting and domain overfitting. Extensive experiments across diverse domains demonstrate that FedICU significantly outperforms existing federated learning approaches in terms of both generalization performance and domain adaptation. Our code is available at https://github.com/liaosunny123/FedICU.

This paper considers the sample-efficiency of preference learning, which models and predicts human choices based on comparative judgments. The minimax optimal estimation error rate $\Theta(d/n)$ in classical estimation theory requires that the number of samples $n$ scales linearly with the dimensionality of the feature space $d$. However, the high dimensionality of the feature space and the high cost of collecting human-annotated data challenge the efficiency of traditional estimation methods. To remedy this, we leverage sparsity in the preference model and establish sharp error rates. We show that under the sparse random utility model, where the parameter of the reward function is $k$-sparse, the minimax optimal rate can be reduced to $\Theta(k/n \log(d/k))$. Furthermore, we analyze the $\ell_{1}$-regularized estimator and show that it achieves near-optimal rate under mild assumptions on the Gram matrix. Experiments on synthetic data and LLM alignment data validate our theoretical findings, showing that sparsity-aware methods significantly reduce sample complexity and improve prediction accuracy.

Molecular machine learning has gained popularity with the advancements of geometric deep learning. In parallel, retrieval-augmented generation has become a principled approach commonly used with language models. However, the optimal integration of retrieval augmentation into molecular machine learning remains unclear. Graph neural networks stand to benefit from clever matching to understand the structural alignment of retrieved molecules to a query molecule. Neural graph matching offers a compelling solution by explicitly modeling node and edge affinities between two structural graphs while employing a noise-robust, end-to-end neural network to learn affinity metrics. We apply this approach to mass spectrum simulation and introduce MARASON, a novel model that incorporates neural graph matching to enhance a fragmentation-based neural network. Experimental results highlight the effectiveness of our design, with MARASON achieving 27% top-1 accuracy, a substantial improvement over the non-retrieval state-of-the-art accuracy of 19%. Moreover, MARASON outperforms both naive retrieval-augmented generation methods and traditional graph matching approaches. Code is publicly available at https://github.com/coleygroup/ms-pred.

Vision-Language Models (VLMs) combine visual perception with the general capabilities, such as reasoning, of Large Language Models (LLMs). However, the mechanisms by which these two abilities can be combined and contribute remain poorly understood. In this work, we explore to compose perception and reasoning through model merging that connects parameters of different models. Unlike previous works that often focus on merging models of the same kind, we propose merging models **across modalities**, enabling the incorporation of the reasoning capabilities of LLMs into VLMs. Through extensive experiments, we demonstrate that model merging offers a successful pathway to transfer reasoning abilities from LLMs to VLMs in a **training-free** manner. Moreover, we utilize the merged models to understand the internal mechanism of perception and reasoning and how merging affects it. We find that perception capabilities are predominantly encoded in the early layers of the model, whereas reasoning is largely facilitated by the middle-to-late layers. After merging, we observe that all layers begin to contribute to reasoning, whereas the distribution of perception abilities across layers remains largely unchanged. These observations shed light on the potential of model merging as a tool for multimodal integration and interpretation.

Graph Neural Networks (GNNs) are pivotal in graph-based learning, particularly excelling in node classification. However, their scalability is hindered by the need for multi-hop data during inference, limiting their application in latency-sensitive scenarios. Recent efforts to distill GNNs into multi-layer perceptrons (MLPs) for faster inference often underutilize the layer-level insights of GNNs. In this paper, we present TINED, a novel approach that distills GNNs to MLPs on a layer-by-layer basis using Teacher Injection and Dirichlet Energy Distillation techniques. We focus on two key operations in GNN layers: feature transformation (FT) and graph propagation (GP). We recognize that FT is computationally equivalent to a fully-connected (FC) layer in MLPs. Thus, we propose directly transferring teacher parameters from an FT in a GNN to an FC layer in the student MLP, enhanced by fine-tuning. In TINED, the FC layers in an MLP replicate the sequence of FTs and GPs in the GNN. We also establish a theoretical bound for GP approximation. Furthermore, we note that FT and GP operations in GNN layers often exhibit opposing smoothing effects: GP is aggressive, while FT is conservative. Using Dirichlet energy, we develop a DE ratio to measure these effects and propose Dirichlet Energy Distillation to convey these characteristics from GNN layers to MLP layers. Extensive experiments show that TINED outperforms GNNs and leading distillation methods across various settings and seven datasets. Source code are available at https://github.com/scottjiao/TINED_ICML25/.

In physics, complex systems are often simplified into minimal, solvable models that retain only the core principles. In machine learning, layerwise linear models (e.g., linear neural networks) act as simplified representations of neural network dynamics. These models follow the dynamical feedback principle, which describes how layers mutually govern and amplify each other's evolution. This principle extends beyond the simplified models, successfully explaining a wide range of dynamical phenomena in deep neural networks, including neural collapse, emergence, lazy and rich regimes, and grokking. In this position paper, we call for the use of layerwise linear models retaining the core principles of neural dynamical phenomena to accelerate the science of deep learning.

We consider the problem of online learning where the sequence of actions played by the learner must adhere to an unknown safety constraint at every round. The goal is to minimize regret with respect to the best safe action in hindsight while simultaneously satisfying the safety constraint with high probability on each round. We provide a general meta-algorithm that leverages an online regression oracle to estimate the unknown safety constraint, and converts the predictions of an online learning oracle to predictions that adhere to the unknown safety constraint. On the theoretical side, our algorithm's regret can be bounded by the regret of the online regression and online learning oracles, the eluder dimension of the model class containing the unknown safety constraint, and a novel complexity measure that characterizes the difficulty of safe learning. We complement our result with an asymptotic lower bound that shows that the aforementioned complexity measure is necessary. When the constraints are linear, we instantiate our result to provide a concrete algorithm with $\sqrt{T}$ regret using a scaling transformation that balances optimistic exploration with pessimistic constraint satisfaction.

Machine learning models often perform well on tabular data by optimizing average prediction accuracy. However, they may underperform on specific subsets due to inherent biases and spurious correlations in the training data, such as associations with non-causal features like demographic information. These biases lead to critical robustness issues as models may inherit or amplify them, resulting in poor performance where such misleading correlations do not hold. Existing mitigation methods have significant limitations: some require prior group labels, which are often unavailable, while others focus solely on the conditional distribution \(P(Y|X)\), upweighting misclassified samples without effectively balancing the overall data distribution \(P(X)\). To address these shortcomings, we propose a latent score-based reweighting framework. It leverages score-based models to capture the joint data distribution \(P(X, Y)\) without relying on additional prior information. By estimating sample density through the similarity of score vectors with neighboring data points, our method identifies underrepresented regions and upweights samples accordingly. This approach directly tackles inherent data imbalances, enhancing robustness by ensuring a more uniform dataset representation. Experiments on various tabular datasets under distribution shifts demonstrate that our method effectively improves performance on imbalanced data.

Calculating or accurately estimating log-determinants of large positive semi-definite matrices is of fundamental importance in many machine learning tasks. While its cubic computational complexity can already be prohibitive, in modern applications even storing the matrices themselves can pose a memory bottleneck. To address this, we derive a novel hierarchical algorithm based on block-wise computation of the LDL decomposition for large-scale log-determinant calculation in memory-constrained settings. In extreme cases where matrices are highly ill-conditioned, accurately computing the full matrix itself may be infeasible. This is particularly relevant when considering kernel matrices at scale, including the empirical Neural Tangent Kernel (NTK) of neural networks trained on large datasets. Under the assumption of neural scaling laws in the test error, we show that the ratio of pseudo-determinants satisfies a power-law relationship, enabling the derivation of corresponding scaling laws. This allows for accurate estimation of NTK log-determinants from a tiny fraction of the full dataset; in our experiments, this results in a $\sim$100,000$\times$ speedup with improved accuracy to other state-of-the-art approaches. Using these techniques, we successfully estimate log-determinants for dense matrices of extreme sizes, which were previously deemed intractable and inaccessible due to their enormous scale and computational requirements.

Feature attribution methods aim to improve the transparency of deep neural networks by identifying the input features that influence a model's decision. Pixel-based heatmaps have become the standard for attributing features to high-dimensional inputs, such as images, audio representations, and volumes. While intuitive and convenient, these pixel-based attributions fail to capture the underlying structure of the data. Moreover, the choice of domain for computing attributions has often been overlooked. This work demonstrates that the wavelet domain allows for informative and meaningful attributions. It handles any input dimension and offers a unified approach to feature attribution. Our method, the **W**avelet **A**ttribution **M**ethod (WAM), leverages the spatial and scale-localized properties of wavelet coefficients to provide explanations that capture both the *where* and *what* of a model's decision-making process. We show that WAM quantitatively matches or outperforms existing gradient-based methods across multiple modalities, including audio, images, and volumes. Additionally, we discuss how WAM bridges attribution with broader aspects of model robustness and transparency. Project page: https://gabrielkasmi.github.io/wam/

Large Language Models (LLMs) have showcased remarkable performance across a range of tasks but are hindered by their massive parameter sizes, which impose significant computational and storage demands. Pruning has emerged as an effective solution to reduce model size, but traditional methods often involve inefficient retraining or rely on heuristic-based one-shot approaches that lack theoretical guarantees. In this paper, we reformulate the pruning problem as an $\ell_0$-penalized optimization problem and propose a monotone accelerated Iterative Hard Thresholding (mAIHT) method. Our approach combines solid theoretical foundations with practical effectiveness, offering a detailed theoretical analysis that covers convergence, convergence rates, and risk upper bounds. Through extensive experiments, we demonstrate that mAIHT outperforms state-of-the-art pruning techniques by effectively pruning the LLaMA-7B model across various evaluation metrics.

Preference learning is critical for aligning large language models (LLMs) with human values, with the quality of preference datasets playing a crucial role in this process. While existing metrics primarily assess data quality based on either *explicit* or *implicit* reward margins, their single-margin focus often leads to contradictory evaluations for the same data. To address this issue, we propose a new metric of *alignment potential*, $M_{AP}$, which integrates both margins to quantify the gap from the model's *current implicit* reward margin to the *target explicit* reward margin, thereby estimating the model's potential to align on the preference data. Empirical results demonstrate that training on the data selected by $M_{AP}$ consistently enhances alignment performance, surpassing existing metrics across different base models and optimization objectives. Furthermore, our method can be extended to self-play data generation frameworks, where we use this metric to identify high-quality data within the self-generated content by LLMs. Under this data generation scenario, our method surpasses current state-of-the-art methods across various training settings and demonstrates continuous improvements with increasing dataset size and training iterations.

Despite significant advances in quality and complexity of the generations in text-to-image models, *prompting* does not always lead to the desired outputs. Controlling model behaviour by directly *steering* intermediate model activations has emerged as a viable alternative allowing to *reach* concepts in latent space that may otherwise remain inaccessible by prompt. In this work, we introduce a set of experiments to deepen our understanding of concept reachability. We design a training data setup with three key obstacles: scarcity of concepts, underspecification of concepts in the captions, and data biases with tied concepts. Our results show: (i) concept reachability in latent space exhibits a distinct phase transition, with only a small number of samples being sufficient to enable reachability, (ii) *where* in the latent space the intervention is performed critically impacts reachability, showing that certain concepts are reachable only at certain stages of transformation, and (iii) while prompting ability rapidly diminishes with a decrease in quality of the dataset, concepts often remain reliably reachable through steering. Model providers can leverage this to bypass costly retraining and dataset curation and instead innovate with user-facing control mechanisms.

We investigate the use of large language models (LLMs) to simulate human responses to survey questions, and perform uncertainty quantification to gain reliable insights. Our approach converts imperfect, LLM-simulated responses into confidence sets for population parameters of human responses, addressing the distribution shift between the simulated and real populations. A key innovation lies in determining the optimal number of simulated responses: too many produce overly narrow confidence sets with poor coverage, while too few yield excessively loose estimates. To resolve this, our method adaptively selects the simulation sample size, ensuring valid average-case coverage guarantees. It is broadly applicable to any LLM, irrespective of its fidelity, and any procedure for constructing confidence sets. Additionally, the selected sample size quantifies the degree of misalignment between the LLM and the target human population. We illustrate our method on real datasets and LLMs.

Polygon-based object representations efficiently model object boundaries but are limited by high optimization complexity, which hinders their adoption compared to more flexible pixel-based methods. In this paper, we introduce a novel vertex regression loss grounded in Fourier elliptic descriptors, which removes the need for rasterization or heuristic approximations and resolves ambiguities in boundary point assignment through frequency-domain matching. To advance polygon-based instance segmentation, we further propose EFDTR (\textbf{E}lliptical \textbf{F}ourier \textbf{D}escriptor \textbf{Tr}ansformer), an end-to-end learnable framework that leverages the expressiveness of Fourier-based representations. The model achieves precise contour predictions through a two-stage approach: the first stage predicts elliptical Fourier descriptors for global contour modeling, while the second stage refines contours for fine-grained accuracy. Experimental results on the COCO dataset show that EFDTR outperforms existing polygon-based methods, offering a promising alternative to pixel-based approaches. Code is available at \url{https://github.com/chrisclear3/EFDTR}.