论文检索

Reinforcement Learning · Deep RL

Onur Celik, Zechu Li, Denis Blessing, Ge Li, Daniel Palenicek, Jan Peters, Georgia Chalvatzaki, Gerhard Neumann

Maximum entropy reinforcement learning (MaxEnt-RL) has become the standard approach to RL due to its beneficial exploration properties. Traditionally, policies are parameterized using Gaussian distributions, which significantly limits their representational capacity. Diffusion-based policies offer a more expressive alternative, yet integrating them into MaxEnt-RL poses challenges—primarily due to the intractability of computing their marginal entropy. To overcome this, we propose Diffusion-Based Maximum Entropy RL (DIME). DIME leverages recent advances in approximate inference with diffusion models to derive a lower bound on the maximum entropy objective. Additionally, we propose a policy iteration scheme that provably converges to the optimal diffusion policy. Our method enables the use of expressive diffusion-based policies while retaining the principled exploration benefits of MaxEnt-RL, significantly outperforming other diffusion-based methods on challenging high-dimensional control benchmarks. It is also competitive with state-of-the-art non-diffusion based RL methods while requiring fewer algorithmic design choices and smaller update-to-data ratios, reducing computational complexity.

Deep Learning · Generative Models and Autoencoders

Masatoshi Uehara, su, Yulai Zhao, Xiner Li, Aviv Regev, Shuiwang Ji, Sergey Levine, Tommaso Biancalani

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.

Applications · Chemistry, Physics, and Earth Sciences

Cheng Huang, Pan Mu, Cong Bai, Peter Watson

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).

Applications · Chemistry, Physics, and Earth Sciences

Chaitanya Joshi, Xiang Fu, Yi-Lun Liao, Vahe Gharakhanyan, Benjamin Kurt Miller, Anuroop Sriram, Zachary Ulissi

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

Deep Learning · Generative Models and Autoencoders

Yaoxuan Feng, Wenchao Chen, yuxin li, Bo Chen, Yubiao Wang, Zixuan Zhao, Hongwei Liu, Mingyuan Zhou

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.

Applications · Computer Vision

Junlin Han, Jianyuan Wang, Andrea Vedaldi, Phil Torr, Filippos Kokkinos

Generating high-quality 3D content from text, single images, or sparse view images remains a challenging task with broad applications.Existing methods typically employ multi-view diffusion models to synthesize multi-view images, followed by a feed-forward process for 3D reconstruction. However, these approaches are often constrained by a small and fixed number of input views, limiting their ability to capture diverse viewpoints and, even worse, leading to suboptimal generation results if the synthesized views are of poor quality.To address these limitations, we propose Flex3D, a novel two-stage framework capable of leveraging an arbitrary number of high-quality input views. The first stage consists of a candidate view generation and curation pipeline. In the second stage, the curated views are fed into a Flexible Reconstruction Model (FlexRM), built upon a transformer architecture that can effectively process an arbitrary number of inputs. Through extensive exploration of design and training strategies, we optimize FlexRM to achieve superior performance in both reconstruction and generation tasks. Our results demonstrate that Flex3D achieves state-of-the-art performance, with a user study winning rate of over 92% in 3D generation tasks when compared to several of the latest feed-forward 3D generative models.

Deep Learning · Robustness

Zikui Cai, Yaoteng Tan, M. Salman Asif

Machine unlearning methods aim to remove sensitive or unwanted content from trained models, but typically demand extensive model updates at significant computational cost while potentially degrading model performance on both related and unrelated tasks. We propose Single Layer Unlearning Gradient (SLUG) as an efficient method to unlearn targeted information by updating a single critical layer using a one-time gradient computation. SLUG uses layer importance and gradient alignment metrics to identify the optimal layer for targeted information removal while preserving the model utility. We demonstrate the effectiveness of SLUG for CLIP, Stable Diffusion, and vision-language models (VLMs) in removing concrete (e.g., identities and objects) and abstract concepts (e.g., artistic styles). On the UnlearnCanvas benchmark, SLUG achieves comparable unlearning performance to existing methods while requiring significantly less computational resources. Our proposed approach offers a practical solution for targeted unlearning that is computationally efficient and precise. Our code is available at https://github.com/CSIPlab/SLUG

Optimization · Large Scale, Parallel and Distributed

Xiuheng Wang, Ricardo Borsoi, Cédric Richard, Ali Sayed

Online distributed optimization is particularly useful for solving optimization problems with streaming data collected by multiple agents over a network. When the solutions lie on a Riemannian manifold, such problems become challenging to solve, particularly when efficiency and continuous adaptation are required. This work tackles these challenges and devises a diffusion adaptation strategy for decentralized optimization over general manifolds. A theoretical analysis shows that the proposed algorithm is able to approach network agreement after sufficient iterations, which allows a non-asymptotic convergence result to be derived. We apply the algorithm to the online decentralized principal component analysis problem and Gaussian mixture model inference. Experimental results with both synthetic and real data illustrate its performance.

Deep Learning · Generative Models and Autoencoders

Enze Xie, Junsong Chen, Yuyang Zhao, Jincheng YU, Ligeng Zhu, Yujun Lin, Zhekai Zhang, Muyang Li, Junyu Chen, Han Cai 等

This paper presents SANA-1.5, a linear Diffusion Transformer for efficient scaling in text-to-image generation. Building upon SANA-1.0, we introduce three key innovations: (1) Efficient Training Scaling: A depth-growth paradigm that enables scaling from 1.6B to 4.8B parameters with significantly reduced computational resources, combined with a memory-efficient 8-bit optimizer. (2) Model Depth Pruning: A block importance analysis technique for efficient model compression to arbitrary sizes with minimal quality loss. (3) Inference-time Scaling: A repeated sampling strategy that trades computation for model capacity, enabling smaller models to match larger model quality at inference time. Through these strategies, SANA-1.5 achieves a text-image alignment score of 0.72 on GenEval, which can be further improved to 0.80 through inference scaling, establishing a new SoTA on GenEval benchmark. These innovations enable efficient model scaling across different compute budgets while maintaining high quality, making high-quality image generation more accessible.

Applications · Chemistry, Physics, and Earth Sciences

Peiyan Hu, Xiaowei Qian, Wenhao Deng, Rui Wang, Haodong Feng, Ruiqi Feng, Tao Zhang, Long Wei, Yue Wang, Zhi-Ming Ma 等

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.

Applications · Chemistry, Physics, and Earth Sciences

Tao Zhang, Zhenhai Liu, Feipeng Qi, Yongjun Jiao, Tailin Wu

Multiphysics simulation, which models the interactions between multiple physical processes, and multi-component simulation of complex structures are critical in fields like nuclear and aerospace engineering. Previous studies use numerical solvers or ML-based surrogate models for these simulations. However, multiphysics simulations typically require integrating multiple specialized solvers-each for a specific physical process-into a coupled program, which introduces significant development challenges. Furthermore, existing numerical algorithms struggle with highly complex large-scale structures in multi-component simulations. Here we propose compositional Multiphysics and Multi-component PDE Simulation with Diffusion models (M2PDE) to overcome these challenges. During diffusion-based training, M2PDE learns energy functions modeling the conditional probability of one physical process/component conditioned on other processes/components. In inference, M2PDE generates coupled multiphysics and multi-component solutions by sampling from the joint probability distribution. We evaluate M2PDE on two multiphysics tasks-reaction-diffusion and nuclear thermal coupling--where it achieves more accurate predictions than surrogate models in challenging scenarios. We then apply it to a multi-component prismatic fuel element problem, demonstrating that M2PDE scales from single-component training to a 64-component structure and outperforms existing domain-decomposition and graph-based approaches. The code is available at github.com/AI4Science-WestlakeU/M2PDE.

Deep Learning · Generative Models and Autoencoders

Ruiqi Feng, Chenglei Yu, Wenhao Deng, Peiyan Hu, Tailin Wu

Flow matching has shown state-of-the-art performance in various generative tasks, ranging from image generation to decision-making, where generation under energy guidance (abbreviated as guidance in the following) is pivotal. However, the guidance of flow matching is more general than and thus substantially different from that of its predecessor, diffusion models. Therefore, the challenge in guidance for general flow matching remains largely underexplored. In this paper, we propose the first framework of general guidance for flow matching. From this framework, we derive a family of guidance techniques that can be applied to general flow matching. These include a new training-free asymptotically exact guidance, novel training losses for training-based guidance, and two classes of approximate guidance that cover classical gradient guidance methods as special cases. We theoretically investigate these different methods to give a practical guideline for choosing suitable methods in different scenarios. Experiments on synthetic datasets, image inverse problems, and offline reinforcement learning demonstrate the effectiveness of our proposed guidance methods and verify the correctness of our flow matching guidance framework. Code to reproduce the experiments can be found at https://github.com/AI4Science-WestlakeU/flow_guidance.

Deep Learning · Generative Models and Autoencoders

Ruofeng Yang, Bo Jiang, Cheng Chen, Shuai Li

Consistency models, a new class of one-step generative models, have shown competitive performance with multi-step diffusion models. The most challenging part of consistency models is the training process, which discretizes the continuous diffusion process into $K$ steps and trains a one-step mapping function on these discretized timepoints. Despite the empirical success, only a few works focus on the discretization complexity $K$, and their setting is far from that of empirical works. More specifically, the current theoretical works analyze the variance preserving (VP) diffusion process with a uniform stepsize, while empirical works adopt a variance exploding (VE) process with a decay discretization stepsize. As a result, these works suffer from large discretization complexity and fail to explain the empirical success of consistency models. To close the gap between theory and application, we analyze consistency models with (1) VE process and (2) decay stepsize and prove the state-of-the-art discretization complexity for consistency models. This result is competitive with the results of diffusion models and shows the potential of consistency models. To balance the computation and performance, previous empirical work further proposes a $2$-step consistency algorithm. In this work, we also analyze the role of $2$-step sampling and show that it improves the discretization complexity compared with one-step generation.

Deep Learning · Generative Models and Autoencoders

Shaobin Zhuang, Yiwei Guo, Yanbo Ding, Kunchang Li, Xinyuan Chen, Yaohui Wang, Fangyikang Wang, Ying Zhang, Chen Li, Yali Wang

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 · Generative Models and Autoencoders

Ivan Skorokhodov, Sharath Girish, Benran Hu, Willi Menapace, Yanyu Li, Rameen Abdal, Sergey Tulyakov, Aliaksandr Siarohin

Latent diffusion models have emerged as the leading approach for generating high-quality images and videos, utilizing compressed latent representations to reduce the computational burden of the diffusion process. While recent advancements have primarily focused on scaling diffusion backbones and improving autoencoder reconstruction quality, the interaction between these components has received comparatively less attention. In this work, we perform a spectral analysis of modern autoencoders and identify inordinate high-frequency components in their latent spaces, which are especially pronounced in the autoencoders with a large bottleneck channel size. We hypothesize that this high-frequency component interferes with the coarse-to-fine nature of the diffusion synthesis process and hinders the generation quality. To mitigate the issue, we propose scale equivariance: a simple regularization strategy that aligns latent and RGB spaces across frequencies by enforcing scale equivariance in the decoder. It requires minimal code changes and only up to $20$K autoencoder fine-tuning steps, yet significantly improves generation quality, reducing FID by 19% for image generation on ImageNet-1K 256x256 and FVD by at least 44% for video generation on Kinetics-700 17x256x256. The source code is available at https://github.com/snap-research/diffusability.

Deep Learning · Generative Models and Autoencoders

Soobin Um, Beomsu Kim, Jong Chul YE

Minority samples are underrepresented instances located in low-density regions of a data manifold, and are valuable in many generative AI applications, such as data augmentation, creative content generation, etc. Unfortunately, existing diffusion-based minority generators often rely on computationally expensive guidance dedicated for minority generation. To address this, here we present a simple yet powerful guidance-free approach called *Boost-and-Skip* for generating minority samples using diffusion models. The key advantage of our framework requires only two minimal changes to standard generative processes: (i) variance-boosted initialization and (ii) timestep skipping. We highlight that these seemingly-trivial modifications are supported by solid theoretical and empirical evidence, thereby effectively promoting emergence of underrepresented minority features. Our comprehensive experiments demonstrate that Boost-and-Skip greatly enhances the capability of generating minority samples, even rivaling guidance-based state-of-the-art approaches while requiring significantly fewer computations. Code is available at https://github.com/soobin-um/BnS.

Applications · Computer Vision

Bonan Li, Yinhan Hu, Songhua Liu, Xinchao Wang

Layout-to-Image generation aims to create complex scenes with precise control over the placement and arrangement of subjects. Existing works have demonstrated that pre-trained Text-to-Image diffusion models can achieve this goal without training on any specific data; however, they often face challenges with imprecise localization and unrealistic artifacts. Focusing on these drawbacks, we propose a novel training-free method, WinWinLay. At its core, WinWinLay presents two key strategies—Non-local Attention Energy Function and Adaptive Update—that collaboratively enhance control precision and realism. On one hand, we theoretically demonstrate that the commonly used attention energy function introduces inherent spatial distribution biases, hindering objects from being uniformly aligned with layout instructions. To overcome this issue, non-local attention prior is explored to redistribute attention scores, facilitating objects to better conform to the specified spatial conditions. On the other hand, we identify that the vanilla backpropagation update rule can cause deviations from the pre-trained domain, leading to out-of-distribution artifacts. We accordingly introduce a Langevin dynamics-based adaptive update scheme as a remedy that promotes in-domain updating while respecting layout constraints. Extensive experiments demonstrate that WinWinLay excels in controlling element placement and achieving photorealistic visual fidelity, outperforming the current state-of-the-art methods.

Deep Learning · Everything Else

KAIJUN LIU, Sijie Ruan, Liang Zhang, Cheng Long, Shuliang Wang, Liang Yu

Recovering human trajectories from incomplete or missing data is crucial for many mobility-based urban applications, e.g., urban planning, transportation, and location-based services. Existing methods mainly rely on recurrent neural networks or attention mechanisms. Though promising, they encounter limitations in capturing complex spatial-temporal dependencies in low-sampling trajectories. Recently, diffusion models show potential in content generation. However, most of proposed methods are used to generate contents in continuous numerical representations, which cannot be directly adapted to the human location trajectory recovery. In this paper, we introduce a conditional diffusion-based trajectory recovery method, namely, DiffMove. It first transforms locations in trajectories into the embedding space, in which the embedding denoising is performed, and then missing locations are recovered by an embedding decoder. DiffMove not only improves accuracy by introducing high-quality generative methods in the trajectory recovery, but also carefully models the transition, periodicity, and temporal patterns in human mobility. Extensive experiments based on two representative real-world mobility datasets are conducted, and the results show significant improvements (an average of 11% in recall) over the best baselines.

Theory · Probabilistic Methods

Oren Mangoubi, Neil He, Nisheeth K. Vishnoi

We introduce a framework for designing efficient diffusion models for $d$-dimensional symmetric-space Riemannian manifolds, including the torus, sphere, special orthogonal group and unitary group. Existing manifold diffusion models often depend on heat kernels, which lack closed-form expressions and require either $d$ gradient evaluations or exponential-in-$d$ arithmetic operations per training step. We introduce a new diffusion model for symmetric manifolds with a spatially-varying covariance, allowing us to leverage a projection of Euclidean Brownian motion to bypass heat kernel computations. Our training algorithm minimizes a novel efficient objective derived via Ito's Lemma, allowing each step to run in $O(1)$ gradient evaluations and nearly-linear-in-$d$ ($O(d^{1.19})$) *arithmetic* operations, reducing the gap between diffusions on symmetric manifolds and Euclidean space. Manifold symmetries ensure the diffusion satisfies an "average-case" Lipschitz condition, enabling accurate and efficient sample generation. Empirically, our model outperforms prior methods in training speed and improves sample quality on synthetic datasets on the torus, special orthogonal group, and unitary group.

Deep Learning · Generative Models and Autoencoders

Fang-Duo Tsai, Shih-Lun Wu, Weijaw Lee, Sheng-Ping Yang, Bo-Rui Chen, Hao-Chung Cheng, Yi-Hsuan Yang

We propose MuseControlLite, a lightweight mechanism designed to fine-tune text-to-music generation models for precise conditioning using various time-varying musical attributes and reference audio signals. The key finding is that positional embeddings, which have been seldom used by text-to-music generation models in the conditioner for text conditions, are critical when the condition of interest is a function of time. Using melody control as an example, our experiments show that simply adding rotary positional embeddings to the decoupled cross-attention layers increases control accuracy from 56.6% to 61.1%, while requiring 6.75 times fewer trainable parameters than state-of-the-art fine-tuning mechanisms, using the same pre-trained diffusion Transformer model of Stable Audio Open. We evaluate various forms of musical attribute control, audio inpainting, and audio outpainting, demonstrating improved controllability over MusicGen-Large and Stable Audio Open ControlNet at a significantly lower fine-tuning cost, with only 85M trainable parameters. Source code, model checkpoints, and demo examples are available at: https://MuseControlLite.github.io/web/