ICML 2025 论文列表

Federated ensemble distillation addresses client heterogeneity by generating pseudo-labels for an unlabeled server dataset based on client predictions and training the server model using the pseudo-labeled dataset. The unlabeled server dataset can either be pre-existing or generated through a data-free approach. The effectiveness of this approach critically depends on the method of assigning weights to client predictions when creating pseudo-labels, especially in highly heterogeneous settings. Inspired by theoretical results from GANs, we propose a provably near-optimal weighting method that leverages client discriminators trained with a server-distributed generator and local datasets. Our experiments on various image classification tasks demonstrate that the proposed method significantly outperforms baselines. Furthermore, we show that the additional communication cost, client-side privacy leakage, and client-side computational overhead introduced by our method are negligible, both in scenarios with and without a pre-existing server dataset.

Fast and accurate generation of molecular conformers is desired for downstream computational chemistry and drug discovery tasks. Currently, training and sampling state-of-the-art diffusion or flow-based models for conformer generation require significant computational resources. In this work, we build upon flow-matching and propose two mechanisms for accelerating training and inference of generative models for 3D molecular conformer generation. For fast training, we introduce the SO(3)-*Averaged Flow* training objective, which leads to faster convergence to better generation quality compared to conditional optimal transport flow or Kabsch-aligned flow. We demonstrate that models trained using SO(3)-*Averaged Flow* can reach state-of-the-art conformer generation quality. For fast inference, we show that the reflow and distillation methods of flow-based models enable few-steps or even one-step molecular conformer generation with high quality. The training techniques proposed in this work show a path towards highly efficient molecular conformer generation with flow-based models.

Diffusion models, while powerful, can inadvertently generate harmful or undesirable content, raising significant ethical and safety concerns. Recent machine unlearning approaches offer potential solutions but often lack transparency, making it difficult to understand the changes they introduce to the base model. In this work, we introduce SAeUron, a novel method leveraging features learned by sparse autoencoders (SAEs) to remove unwanted concepts in text-to-image diffusion models. First, we demonstrate that SAEs, trained in an unsupervised manner on activations from multiple denoising timesteps of the diffusion model, capture sparse and interpretable features corresponding to specific concepts. Building on this, we propose a feature selection method that enables precise interventions on model activations to block targeted content while preserving overall performance. Our evaluation shows that SAeUron outperforms existing approaches on the UnlearnCanvas benchmark for concepts and style unlearning, and effectively eliminates nudity when evaluated with I2P. Moreover, we show that with a single SAE, we can remove multiple concepts simultaneously and that in contrast to other methods, SAeUron mitigates the possibility of generating unwanted content under adversarial attack. Code and checkpoints are available at [GitHub]( https://github.com/cywinski/SAeUron).

Most successful applications of deep learning involve similar training and test conditions. However, tasks such as biological sequence design involve searching for sequences that improve desirable properties beyond previously known values, which requires novel hypotheses that \emph{extrapolate} beyond training data. In these settings, extrapolation may be achieved by using random search methods such as Markov chain Monte Carlo (MCMC), which, given an initial state, sample local transformations to approximate a target density that rewards states with the desired properties. However, even with a well-designed proposal, MCMC may struggle to explore large structured state spaces efficiently. Rather than relying on stochastic search, it would be desirable to have a model that greedily optimizes the properties of interest, successfully extrapolating in as few steps as possible. We propose to learn such a model from the Markov chains resulting from MCMC search. Specifically, our approach uses selected states from Markov chains as a source of training data for an autoregressive model, which is then able to efficiently generate novel sequences that extrapolate along the sequence-level properties of interest. The proposed approach is validated on three problems: protein sequence design, text sentiment control, and text anonymization. We find that the autoregressive model can extrapolate as well or better than MCMC, but with the additional benefits of scalability and significantly higher sample efficiency.

Diffusion Transformers (DiTs) have proven effective in generating high-quality videos but are hindered by high computational costs. Existing video diffusion sampling acceleration methods often rely on costly fine-tuning or exhibit limited generalization capabilities. We propose Asymmetric Reduction and Restoration (**AsymRnR**), **a training-free and model-agnostic method to accelerate video DiTs**. It builds on the observation that redundancies of feature tokens in DiTs vary significantly across different model blocks, denoising steps, and feature types. Our AsymRnR asymmetrically reduces redundant tokens in the attention operation, achieving acceleration with negligible degradation in output quality and, in some cases, even improving it. We also tailored a reduction schedule to distribute the reduction across components adaptively. To further accelerate this process, we introduce a matching cache for more efficient reduction. Backed by theoretical foundations and extensive experimental validation, AsymRnR integrates into state-of-the-art video DiTs and offers substantial speedup.

Sparse autoencoders (SAEs) are useful for detecting and steering interpretable features in neural networks, with particular potential for understanding complex multimodal representations. Given their ability to uncover interpretable features, SAEs are particularly valuable for analyzing vision-language models (e.g., CLIP and SigLIP), which are fundamental building blocks in modern large-scale systems yet remain challenging to interpret and control. However, current SAE methods are limited by optimizing both reconstruction quality and sparsity simultaneously, as they rely on either activation suppression or rigid sparsity constraints. To this end, we introduce Matryoshka SAE (MSAE), a new architecture that learns hierarchical representations at multiple granularities simultaneously, enabling a direct optimization of both metrics without compromise. MSAE establishes a state-of-the-art Pareto frontier between reconstruction quality and sparsity for CLIP, achieving 0.99 cosine similarity and less than 0.1 fraction of variance unexplained while maintaining 80\% sparsity. Finally, we demonstrate the utility of MSAE as a tool for interpreting and controlling CLIP by extracting over 120 semantic concepts from its representation to perform concept-based similarity search and bias analysis in downstream tasks like CelebA. We make the codebase available at https://github.com/WolodjaZ/MSAE.

In a neural network with ReLU activations, the number of piecewise linear regions in the output can grow exponentially with depth. However, this is highly unlikely to happen when the initial parameters are sampled randomly, which therefore often leads to the use of networks that are unnecessarily large. To address this problem, we introduce a novel parameterization of the network that restricts its weights so that a depth $d$ network produces exactly $2^d$ linear regions at initialization and maintains those regions throughout training under the parameterization. This approach allows us to learn approximations of convex, one-dimensional functions that are several orders of magnitude more accurate than their randomly initialized counterparts. We further demonstrate a preliminary extension of our construction to multidimensional and non-convex functions, allowing the technique to replace traditional dense layers in various architectures.

Inspired by the impressive capabilities of GPT-4o, there is growing interest in enabling speech language models (SLMs) to engage in natural, fluid spoken interactions with humans. Recent advancements have led to the development of several SLMs that demonstrate promising results in this area. However, current approaches have yet to fully exploit dual-channel speech data, which inherently captures the structure and dynamics of human conversation. In this work, we systematically explore the use of dual-channel speech data in the context of modern large language models, and introduce a novel generative modeling paradigm—Next-Token-Pair Prediction (NTPP)—to enable speaker-independent dual-channel spoken dialogue learning using decoder-only architectures for the first time. We evaluate our approach on standard benchmarks, and empirical results show that our proposed method, NTPP, significantly improves the conversational abilities of SLMs in terms of turn-taking prediction, response coherence, and naturalness. Moreover, compared to existing methods, NTPP achieves substantially lower inference latency, highlighting its practical efficiency for real-time applications. Demo and code can be found at https://audio-3059.pages.dev.

Foundation models have emerged as a promising approach in time series forecasting (TSF). Existing approaches either repurpose large language models (LLMs) or build large-scale time series datasets to develop TSF foundation models for universal forecasting. However, these methods face challenges due to the severe cross-domain gap or in-domain heterogeneity. This paper explores a new road to building a TSF foundation model from rich, high-quality natural images. Our key insight is that a visual masked autoencoder, pre-trained on the ImageNet dataset, can naturally be a numeric series forecaster. By reformulating TSF as an image reconstruction task, we bridge the gap between image pre-training and TSF downstream tasks. Surprisingly, without further adaptation in the time series domain, the proposed VisionTS could achieve better zero-shot forecast performance than existing TSF foundation models. With fine-tuning for one epoch, VisionTS could further improve the forecasting and achieve state-of-the-art performance in most cases. Extensive experiments reveal intrinsic similarities between images and real-world time series, suggesting that visual models may offer a "free lunch" for TSF and highlight the potential for future cross-modality research. Our code is available in the https://github.com/Keytoyze/VisionTS.

Diffusion models excel in high-fidelity image generation but face scalability limits due to transformers’ quadratic attention complexity. Plug-and-play token reduction methods like ToMeSD and ToFu reduce FLOPs by merging redundant tokens in generated images but rely on GPU-inefficient operations (e.g., sorting, scattered writes), introducing overheads that negate theoretical speedups when paired with optimized attention implementations (e.g., FlashAttention). To bridge this gap, we propose **To**ken **M**erge with **A**ttention (ToMA), an off-the-shelf method that redesigns token reduction for GPU-aligned efficiency, with three key contributions: 1) a reformulation of token merging as a submodular optimization problem to select diverse tokens; 2) merge/unmerge as an attention-like linear transformation via GPU-friendly matrix operations; and 3) exploiting latent locality and sequential redundancy (pattern reuse) to minimize overhead. ToMA reduces SDXL/Flux generation latency by 24%/23% (DINO $\Delta <$ 0.07), outperforming prior methods. This work bridges the gap between theoretical and practical efficiency for transformers in diffusion.

We consider molecule generation in 3D space using language models (LMs), which requires discrete tokenization of 3D molecular geometries. Although tokenization of molecular graphs exists, that for 3D geometries is largely unexplored. Here, we attempt to bridge this gap by proposing a novel method which converts molecular geometries into SE(3)-invariant 1D discrete sequences. Our method consists of canonical labeling and invariant spherical representation steps, which together maintain geometric and atomic fidelity in a format conducive to LMs. Our experiments show that, when coupled with our proposed method, various LMs excel in molecular geometry generation, especially in controlled generation tasks. Our code has been released as part of the AIRS library (https://github.com/divelab/AIRS/).

Text-to-image diffusion models have achieved remarkable progress in recent years. However, training models for high-resolution image generation remains challenging, particularly when training data and computational resources are limited. In this paper, we explore this practical problem from two key perspectives: data and parameter efficiency, and propose a set of key guidelines for ultra-resolution adaptation termed URAE. For data efficiency, we theoretically and empirically demonstrate that synthetic data generated by some teacher models can significantly promote training convergence. For parameter efficiency, we find that tuning minor components of the weight matrices outperforms widely-used low-rank adapters when synthetic data are unavailable, offering substantial performance gains while maintaining efficiency. Additionally, for models leveraging guidance distillation, such as FLUX, we show that disabling classifier-free guidance, i.e., setting the guidance scale to 1 during adaptation, is crucial for satisfactory performance. Extensive experiments validate that URAE achieves comparable 2K-generation performance to state-of-the-art closed-source models like FLUX1.1 [Pro] Ultra with only 3K samples and 2K iterations, while setting new benchmarks for 4K-resolution generation. Codes are available [here](https://github.com/Huage001/URAE).

We introduce *GraphGPT*, a novel self-supervised *generative pre-trained* model for graph learning based on the *Graph Eulerian Transformer* (**GET**). First, we propose **GET**, which combines a standard transformer encoder or decoder architecture with an innovative graph-to-sequence transformation method. This method converts graphs or sampled subgraphs into sequences of tokens representing nodes, edges, and attributes in a reversible manner using Eulerian paths. We pre-train **GET** using either of the two self-supervised tasks: next-token prediction (NTP) and scheduled masked-token prediction (SMTP). The pre-trained model is then fine-tuned for downstream tasks such as graph-, edge-, and node-level prediction. Despite its simplicity, GraphGPT achieves performance comparable to or surpassing state-of-the-art methods on multiple large-scale Open Graph Benchmark (OGB) datasets. It demonstrates exceptional results on the molecular property prediction dataset PCQM4Mv2 and the protein-protein interaction dataset ogbl-ppa. Notably, generative pre-training enables scaling GraphGPT to 2 billion parameters while maintaining performance gains — a breakthrough that overcomes the scalability limitations of traditional Graph Neural Networks (GNNs) and prior graph transformers (GTs). To advance research in graph foundation models and facilitate scientific discovery in chemistry, materials science, and related fields, we have released the source code (https://github.com/alibaba/graph-gpt) and model checkpoints (https://www.modelscope.cn/organization/Alibaba-DT).

Diffusion models, which iteratively denoise data samples to synthesize high-quality outputs, have achieved empirical success across domains. However, optimizing these models for downstream tasks often involves nested bilevel structures, such as tuning hyperparameters for fine-tuning tasks or noise schedules in training dynamics, where traditional bilevel methods fail due to the infinite-dimensional probability space and prohibitive sampling costs. We formalize this challenge as a generative bilevel optimization problem and address two key scenarios: (1) fine-tuning pre-trained models via an inference-only lower-level solver paired with a sample-efficient gradient estimator for the upper level, and (2) training diffusion model from scratch with noise schedule optimization by reparameterizing the lower-level problem and designing a computationally tractable gradient estimator. Our first-order bilevel framework overcomes the incompatibility of conventional bilevel methods with diffusion processes, offering theoretical grounding and computational practicality. Experiments demonstrate that our method outperforms existing fine-tuning and hyperparameter search baselines.

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.

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.

Normalizing Flows (NFs) are likelihood-based models for continuous inputs. They have demonstrated promising results on both density estimation and generative modeling tasks, but have received relatively little attention in recent years. In this work, we demonstrate that NFs are more powerful than previously believed. We present TarFlow: a simple and scalable architecture that enables highly performant NF models. TarFlow can be thought of as a Transformer-based variant of Masked Autoregressive Flows (MAFs): it consists of a stack of autoregressive Transformer blocks on image patches, alternating the autoregression direction between layers. TarFlow is straightforward to train end-to-end, and capable of directly modeling and generating pixels. We also propose three key techniques to improve sample quality: Gaussian noise augmentation during training, a post training denoising procedure, and an effective guidance method for both class-conditional and unconditional settings. Putting these together, TarFlow sets new state-of-the-art results on likelihood estimation for images, beating the previous best methods by a large margin, and generates samples with quality and diversity comparable to diffusion models, for the first time with a stand-alone NF model. We make our code available at https://github.com/apple/ml-tarflow.

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.

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.