ICML 2025 论文列表

Diffusion models, widely recognized for their success in generative tasks, have not yet been applied to clustering. We introduce Clustering via Diffusion (CLUDI), a self-supervised framework that combines the generative power of diffusion models with pre-trained Vision Transformer features to achieve robust and accurate clustering. CLUDI is trained via a teacher–student paradigm: the teacher uses stochastic diffusion-based sampling to produce diverse cluster assignments, which the student refines into stable predictions. This stochasticity acts as a novel data augmentation strategy, enabling CLUDI to uncover intricate structures in high-dimensional data. Extensive evaluations on challenging datasets demonstrate that CLUDI achieves state-of-the-art performance in unsupervised classification, setting new benchmarks in clustering robustness and adaptability to complex data distributions.

Trajectory data is crucial for various applications but often suffers from incompleteness due to device limitations and diverse collection scenarios. Existing imputation methods rely on sparse trajectory or travel information, such as velocity, to infer missing points. However, these approaches assume that sparse trajectories retain essential behavioral patterns, which place significant demands on data acquisition and overlook the potential of large-scale human trajectory embeddings. To address this, we propose ProDiff, a trajectory imputation framework that uses only two endpoints as minimal information. It integrates prototype learning to embed human movement patterns and a denoising diffusion probabilistic model for robust spatiotemporal reconstruction. Joint training with a tailored loss function ensures effective imputation. ProDiff outperforms state-of-the-art methods, improving accuracy by 6.28\% on FourSquare and 2.52\% on WuXi. Further analysis shows a 0.927 correlation between generated and real trajectories, demonstrating the effectiveness of our approach.

To fully leverage the capabilities of diffusion models, we are often interested in optimizing downstream reward functions during inference. While numerous algorithms for reward-guided generation have been recently proposed due to their significance, current approaches predominantly focus on single-shot generation, transitioning from fully noised to denoised states. We propose a novel framework for inference-time reward optimization with diffusion models. Our approach employs an iterative refinement process consisting of two steps in each iteration: noising and reward-guided denoising. This sequential refinement allows for the gradual correction of errors introduced during reward optimization. Finally, we provide a theoretical guarantee for our framework. Finally, we demonstrate its superior empirical performance in protein and DNA design.

Diffusion models have driven the advancement of vision generation over the past years. However, it is often difficult to apply these large models in downstream tasks, due to massive fine-tuning cost. Recently, Low-Rank Adaptation (LoRA) has been applied for efficient tuning of diffusion models. Unfortunately, the capabilities of LoRA-tuned diffusion models are limited, since the same LoRA is used for different timesteps of the diffusion process. To tackle this problem, we introduce a general and concise TimeStep Master (TSM) paradigm with two key fine-tuning stages. In the fostering stage (1-stage), we apply different LoRAs to fine-tune the diffusion model at different timestep intervals. This results in different TimeStep LoRA experts that can effectively capture different noise levels. In the assembling stage (2-stage), we design a novel asymmetrical mixture of TimeStep LoRA experts, via core-context collaboration of experts at multi-scale intervals. For each timestep, we leverage TimeStep LoRA expert within the smallest interval as the core expert without gating, and use experts within the bigger intervals as the context experts with time-dependent gating. Consequently, our TSM can effectively model the noise level via the expert in the finest interval, and adaptively integrate contexts from the experts of other scales, boosting the versatility of diffusion models. To show the effectiveness of our TSM paradigm, we conduct extensive experiments on three typical and popular LoRA-related tasks of diffusion models, including domain adaptation, post-pretraining, and model distillation. Our TSM achieves the state-of-the-art results on all these tasks, throughout various model structures (UNet, DiT and MM-DiT) and visual data modalities (Image, Video), showing its remarkable generalization capacity.

Deep learning methods have made significant progress in regular rainfall forecasting, yet the more hazardous tropical cyclone (TC) rainfall has not received the same attention. While regular rainfall models can offer valuable insights for designing TC rainfall forecasting models, most existing methods suffer from cumulative errors and lack physical consistency. Additionally, these methods overlook the importance of meteorological factors in TC rainfall and their integration with the numerical weather prediction (NWP) model. To address these issues, we propose Tropical Cyclone Precipitation Diffusion (TCP-Diffusion), a multi-modal model for forecasting of TC precipitation given an existing TC in any location globally. It forecasts rainfall around the TC center for the next 12 hours at 3 hourly resolution based on past rainfall observations and multi-modal environmental variables. Adjacent residual prediction (ARP) changes the training target from the absolute rainfall value to the rainfall trend and gives our model the capability of rainfall change awareness, reducing cumulative errors and ensuring physical consistency. Considering the influence of TC-related meteorological factors and the useful information from NWP model forecasts, we propose a multi-model framework with specialized encoders to extract richer information from environmental variables and results provided by NWP models. The results of extensive experiments show that our method outperforms other DL methods and the NWP method from the European Centre for Medium-Range Weather Forecasts (ECMWF).

Open-set image segmentation poses a significant challenge because existing methods often demand extensive training or fine-tuning and generally struggle to segment unified objects consistently across diverse text reference expressions. Motivated by this, we propose Segment Anyword, a novel training-free visual concept prompt learning approach for open-set language grounded segmentation that relies on token-level cross-attention maps from a frozen diffusion model to produce segmentation surrogates or *mask prompts*, which are then refined into targeted object masks. Initial prompts typically lack coherence and consistency as the complexity of the image-text increases, resulting in suboptimal mask fragments. To tackle this issue, we further introduce a novel linguistic-guided visual prompt regularization that binds and clusters visual prompts based on sentence dependency and syntactic structural information, enabling the extraction of robust, noise-tolerant mask prompts, and significant improvements in segmentation accuracy. The proposed approach is effective, generalizes across different open-set segmentation tasks, and achieves state-of-the-art results of 52.5 (+6.8 relative) mIoU on Pascal Context 59, 67.73 (+25.73 relative) cIoU on gRefCOCO, and 67.4 (+1.1 relative to fine-tuned methods) mIoU on GranDf, which is the most complex open-set grounded segmentation task in the field.

Diffusion models have emerged as mainstream framework in visual generation. Building upon this success, the integration of Mixture of Experts (MoE) methods has shown promise in enhancing model scalability and performance. In this paper, we introduce Race-DiT, a novel MoE model for diffusion transformers with a flexible routing strategy, Expert Race. By allowing tokens and experts to compete together and select the top candidates, the model learns to dynamically assign experts to critical tokens. Additionally, we propose per-layer regularization to address challenges in shallow layer learning, and router similarity loss to prevent mode collapse, ensuring better expert utilization. Extensive experiments on ImageNet validate the effectiveness of our approach, showcasing significant performance gains while promising scaling properties.

Uniform-state discrete diffusion models hold the promise of fast text generation due to their inherent ability to self-correct. However, they are typically outperformed by autoregressive models and masked diffusion models. In this work, we narrow this performance gap by leveraging a key insight: Uniform-state diffusion processes naturally emerge from an underlying Gaussian diffusion. Our method, Duo, transfers powerful techniques from Gaussian diffusion to improve both training and sampling. First, we introduce a curriculum learning strategy guided by the Gaussian process, **doubling training speed** by reducing variance. Models trained with curriculum learning surpass autoregressive models in zero-shot perplexity on 3 of 7 benchmarks. Second, we present Discrete Consistency Distillation, which adapts consistency distillation from the continuous to the discrete setting. This algorithm **unlocks few-step generation in diffusion language models** by accelerating sampling by two orders of magnitude. We provide the code and model checkpoints on the project page: http://s-sahoo.github.io/duo

Diffusion models (DMs) create samples from a data distribution by starting from random noise and iteratively solving a reverse-time ordinary differential equation (ODE). Because each step in the iterative solution requires an expensive neural function evaluation (NFE), there has been significant interest in approximately solving these diffusion ODEs with only a few NFEs without modifying the underlying model. However, in the few NFE regime, we observe that tracking the true ODE evolution is fundamentally impossible using traditional ODE solvers. In this work, we propose a new method that learns a good solver for the DM, which we call **S**olving **for** the **S**olver (**S4S**). S4S directly optimizes a solver to obtain good generation quality by learning to match the output of a strong teacher solver. We evaluate S4S on six different pre-trained DMs, including pixel-space and latent-space DMs for both conditional and unconditional sampling. In all settings, S4S uniformly improves the sample quality relative to traditional ODE solvers. Moreover, our method is lightweight, data-free, and can be plugged in black-box on top of any discretization schedule or architecture to improve performance. Building on top of this, we also propose **S4S-Alt**, which optimizes both the solver and the discretization schedule. By exploiting the full design space of DM solvers, with 5 NFEs, we achieve an FID of 3.73 on CIFAR10 and 13.26 on MS-COCO, representing a $1.5\times$ improvement over previous training-free ODE methods.

Learning to solve complex tasks with signal temporal logic (STL) specifications is crucial to many real-world applications. However, most previous works only consider fixed or parametrized STL specifications due to the lack of a diverse STL dataset and encoders to effectively extract temporal logic information for downstream tasks. In this paper, we propose TeLoGraF, Temporal Logic Graph-encoded Flow, which utilizes Graph Neural Networks (GNN) encoder and flow-matching to learn solutions for general STL specifications. We identify four commonly used STL templates and collect a total of 200K specifications with paired demonstrations. We conduct extensive experiments in five simulation environments ranging from simple dynamical models in the 2D space to high-dimensional 7DoF Franka Panda robot arm and Ant quadruped navigation. Results show that our method outperforms other baselines in the STL satisfaction rate. Compared to classical STL planning algorithms, our approach is 10-100X faster in inference and can work on any system dynamics. Besides, we show our graph-encoding method's capability to solve complex STLs and robustness to out-distribution STL specifications. Code is available at https://github.com/mengyuest/TeLoGraF

Binaural rendering aims to synthesize binaural audio that mimics natural hearing based on a mono audio and the locations of the speaker and listener. Although many methods have been proposed to solve this problem, they struggle with rendering quality and streamable inference. Synthesizing high-quality binaural audio that is indistinguishable from real-world recordings requires precise modeling of binaural cues, room reverb, and ambient sounds. Additionally, real-world applications demand streaming inference. To address these challenges, we propose a flow matching based streaming binaural speech synthesis framework called BinauralFlow. We consider binaural rendering to be a generation problem rather than a regression problem and design a conditional flow matching model to render high-quality audio. Moreover, we design a causal U-Net architecture that estimates the current audio frame solely based on past information to tailor generative models for streaming inference. Finally, we introduce a continuous inference pipeline incorporating streaming STFT/ISTFT operations, a buffer bank, a midpoint solver, and an early skip schedule to improve rendering continuity and speed. Quantitative and qualitative evaluations demonstrate the superiority of our method over SOTA approaches. A perceptual study further reveals that our model is nearly indistinguishable from real-world recordings, with a 42% confusion rate.

Any well-behaved generative model over a variable $\mathbf{x}$ can be expressed as a deterministic transformation of an exogenous (‘*outsourced'*) Gaussian noise variable $\mathbf{z}$: $\mathbf{x}=f_\theta(\mathbf{z})$. In such a model (*eg*, a VAE, GAN, or continuous-time flow-based model), sampling of the target variable $\mathbf{x} \sim p_\theta(\mathbf{x})$ is straightforward, but sampling from a posterior distribution of the form $p(\mathbf{x}\mid\mathbf{y}) \propto p_\theta(\mathbf{x})r(\mathbf{x},\mathbf{y})$, where $r$ is a constraint function depending on an auxiliary variable $\mathbf{y}$, is generally intractable. We propose to amortize the cost of sampling from such posterior distributions with diffusion models that sample a distribution in the noise space ($\mathbf{z}$). These diffusion samplers are trained by reinforcement learning algorithms to enforce that the transformed samples $f_\theta(\mathbf{z})$ are distributed according to the posterior in the data space ($\mathbf{x}$). For many models and constraints, the posterior in noise space is smoother than in data space, making it more suitable for amortized inference. Our method enables conditional sampling under unconditional GAN, (H)VAE, and flow-based priors, comparing favorably with other inference methods. We demonstrate the proposed ___outsourced diffusion sampling___ in several experiments with large pretrained prior models: conditional image generation, reinforcement learning with human feedback, and protein structure generation.

Several recent studies have attempted to autoregressively generate continuous speech representations without discrete speech tokens by combining diffusion and autoregressive models, yet they often face challenges with excessive computational loads or suboptimal outcomes. In this work, we propose Diffusion Transformer Autoregressive Modeling (DiTAR), a patch-based autoregressive framework combining a language model with a diffusion transformer. This approach significantly enhances the efficacy of autoregressive models for continuous tokens and reduces computational demands. DiTAR utilizes a divide-and-conquer strategy for patch generation, where the language model processes aggregated patch embeddings, and the diffusion transformer subsequently generates the next patch based on the output of the language model. For inference, we propose defining temperature as the time point of introducing noise during the reverse diffusion ODE to balance diversity and determinism. We also show in the extensive scaling analysis that DiTAR has superb scalability. In zero-shot speech generation, DiTAR achieves state-of-the-art performance in robustness, speaker similarity, and naturalness.

The recent breakthrough of AlphaFold3 in modeling complex biomolecular interactions, including those between proteins and ligands, nucleotides, or metal ions, creates new opportunities for protein design. In so-called inverse protein folding, the objective is to find a sequence of amino acids that adopts a target protein structure. Many inverse folding methods struggle to predict sequences for complexes that contain non-protein components, and perform poorly with complexes that adopt multiple structural states. To address these challenges, we present ADFLIP (All-atom Discrete FLow matching Inverse Protein folding), a generative model based on discrete flow-matching for designing protein sequences conditioned on all-atom structural contexts. ADFLIP progressively incorporates predicted amino acid side chains as structural context during sequence generation and enables the design of dynamic protein complexes through ensemble sampling across multiple structural states. Furthermore, ADFLIP implements training-free classifier guidance sampling, which allows the incorporation of arbitrary pre-trained models to optimise the designed sequence for desired protein properties. We evaluated the performance of ADFLIP on protein complexes with small-molecule ligands, nucleotides, or metal ions, including dynamic complexes for which structure ensembles were determined by nuclear magnetic resonance (NMR). Our model achieves state-of-the-art performance in single-structure and multi-structure inverse folding tasks, demonstrating excellent potential for all-atom protein design. The code is available at https://github.com/ykiiiiii/ADFLIP .

Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the generative processes are usually highly specific to the target system despite the underlying physics being the same. We introduce the All-atom Diffusion Transformer (ADiT), a unified latent diffusion framework for jointly generating both periodic materials and non-periodic molecular systems using the same model: (1) An autoencoder maps a unified, all-atom representations of molecules and materials to a shared latent embedding space; and (2) A diffusion model is trained to generate new latent embeddings that the autoencoder can decode to sample new molecules or materials. Experiments on MP20, QM9 and GEOM-DRUGS datasets demonstrate that jointly trained ADiT generates realistic and valid molecules as well as materials, obtaining state-of-the-art results on par with molecule and crystal-specific models. ADiT uses standard Transformers with minimal inductive biases for both the autoencoder and diffusion model, resulting in significant speedups during training and inference compared to equivariant diffusion models. Scaling ADiT up to half a billion parameters predictably improves performance, representing a step towards broadly generalizable foundation models for generative chemistry. Open source code: https://github.com/facebookresearch/all-atom-diffusion-transformer

Recent advances in geometric deep learning and generative modeling have enabled the design of novel proteins with a wide range of desired properties. However, current state-of-the-art approaches are typically restricted to generating proteins with only static target properties, such as motifs and symmetries. In this work, we take a step towards overcoming this limitation by proposing a framework to condition structure generation on flexibility, which is crucial for key functionalities such as catalysis or molecular recognition. We first introduce BackFlip, an equivariant neural network for predicting per-residue flexibility from an input backbone structure. Relying on BackFlip, we propose FliPS, an SE(3)-equivariant conditional flow matching model that solves the inverse problem, that is, generating backbones that display a target flexibility profile. In our experiments, we show that FliPS is able to generate novel and diverse protein backbones with the desired flexibility, verified by Molecular Dynamics (MD) simulations.

Diffusion models have demonstrated outstanding performance in industrial anomaly detection. However, their iterative denoising nature results in slow inference speed, limiting their practicality for real-time industrial deployment. To address this challenge, we propose OmiAD, a one-step masked diffusion model for multi-class anomaly detection, derived from a well-designed multi-step **A**daptive **M**asked **D**iffusion **M**odel (AMDM) and compressed using **A**dversarial **S**core **D**istillation (ASD). OmiAD first introduces AMDM, equipped with an adaptive masking strategy that dynamically adjusts masking patterns based on noise levels and encourages the model to reconstruct anomalies as normal counterparts by leveraging broader context, to reduce the pixel-level shortcut reliance. Then, ASD is developed to compress the multi-step diffusion process into a single-step generator by score distillation and incorporating a shared-weight discriminator effectively reusing parameters while significantly improving both inference efficiency and detection performance. The effectiveness of OmiAD is validated on four diverse datasets, achieving state-of-the-art performance across seven metrics while delivering a remarkable inference speedup.

Customized Image Generation, generating customized images with user-specified concepts, has raised significant attention due to its creativity and novelty. With impressive progress achieved in subject customization, some pioneer works further explored the customization of action and interaction beyond entity (i.e., human, animal, and object) appearance. However, these approaches only focus on basic actions and interactions between two entities, and their effects are limited by insufficient ''exactly same'' reference images. To extend customized image generation to more complex scenes for general real-world applications, we propose a new task: event-customized image generation. Given a single reference image, we define the ''event'' as all specific actions, poses, relations, or interactions between different entities in the scene. This task aims at accurately capturing the complex event and generating customized images with various target entities. To solve this task, we proposed a novel training-free event customization method: FreeEvent. Specifically, FreeEvent introduces two extra paths alongside the general diffusion denoising process: 1) Entity switching path: it applies cross-attention guidance and regulation for target entity generation. 2) Event transferring path: it injects the spatial feature and self-attention maps from the reference image to the target image for event generation. To further facilitate this new task, we collected two evaluation benchmarks: SWiG-Event and Real-Event. Extensive experiments and ablations have demonstrated the effectiveness of FreeEvent.

Large language models (LLMs) are known to struggle with consistently generating truthful responses. While various representation intervention techniques have been proposed, these methods typically apply a universal representation correction vector to all input queries, limiting their effectiveness against diverse queries in practice. In this study, we introduce TruthFlow, a novel method that leverages the Flow Matching technique for query-specific truthful representation correction. Specifically, TruthFlow first uses a flow model to learn query-specific correction vectors that transition representations from hallucinated to truthful states. Then, during inference, the trained flow model generates these correction vectors to enhance the truthfulness of LLM outputs. Experimental results demonstrate that TruthFlow significantly improves performance on open-ended generation tasks across various advanced LLMs evaluated on TruthfulQA. Moreover, the trained TruthFlow model exhibits strong transferability, performing effectively on other unseen hallucination benchmarks.