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Applications · Chemistry and Drug Discovery

Guanlue Li, Xufeng Zhao, Fang Wu, Sören Laue

Protein-protein interactions (PPIs) are governed by surface complementarity and hydrophobic interactions at protein interfaces. However, designing diverse and physically realistic protein structure and surfaces that precisely complement target receptors remains a significant challenge in computational protein design. In this work, we introduce PepBridge, a novel framework for the joint design of protein surface and structure that seamlessly integrates receptor surface geometry and biochemical properties. Starting with a receptor surface represented as a 3D point cloud, PepBridge generates complete protein structures through a multi-step process. First, it employs denoising diffusion bridge models (DDBMs) to map receptor surfaces to ligand surfaces. Next, a multi-model diffusion model predicts the corresponding structure, while Shape-Frame Matching Networks ensure alignment between surface geometry and backbone architecture. This integrated approach facilitates surface complementarity, conformational stability, and chemical feasibility. Extensive validation across diverse protein design scenarios demonstrates PepBridge's efficacy in generating structurally viable proteins, representing a significant advancement in the joint design of top-down protein structure.

Deep Learning · Generative Models and Autoencoders

Zhenghan Fang, Mateo Diaz, Sam Buchanan, Jeremias Sulam

Diffusion models have quickly become some of the most popular and powerful generative models for high-dimensional data. The key insight that enabled their development was the realization that access to the score---the gradient of the log-density at different noise levels---allows for sampling from data distributions by solving a reverse-time stochastic differential equation (SDE) via forward discretization, and that popular denoisers allow for unbiased estimators of this score. In this paper, we demonstrate that an alternative, backward discretization of these SDEs, using proximal maps in place of the score, leads to theoretical and practical benefits. We leverage recent results in _proximal matching_ to learn proximal operators of the log-density and, with them, develop Proximal Diffusion Models (`ProxDM`). Theoretically, we prove that $\widetilde{\mathcal O}(d/\sqrt{\varepsilon})$ steps suffice for the resulting discretization to generate an $\varepsilon$-accurate distribution w.r.t. the KL divergence. Empirically, we show that two variants of `ProxDM` achieve significantly faster convergence within just a few sampling steps compared to conventional score-matching methods.

Computer Vision · Image and Video Generation

Yu Yang, Alan Liang, Jianbiao Mei, Yukai Ma, Yong Liu, Gim Hee Lee

Diffusion models are advancing autonomous driving by enabling realistic data synthesis, predictive end-to-end planning, and closed-loop simulation, with a primary focus on temporally consistent generation. However, large-scale 3D scene generation requiring spatial coherence remains underexplored. In this paper, we present X-Scene, a novel framework for large-scale driving scene generation that achieves geometric intricacy, appearance fidelity, and flexible controllability. Specifically, X-Scene supports multi-granular control, including low-level layout conditioning driven by user input or text for detailed scene composition, and high-level semantic guidance informed by user intent and LLM-enriched prompts for efficient customization. To enhance geometric and visual fidelity, we introduce a unified pipeline that sequentially generates 3D semantic occupancy and corresponding multi-view images and videos, ensuring alignment and temporal consistency across modalities. We further extend local regions into large-scale scenes via consistency-aware outpainting, which extrapolates occupancy and images from previously generated areas to maintain spatial and visual coherence. The resulting scenes are lifted into high-quality 3DGS representations, supporting diverse applications such as simulation and scene exploration. Extensive experiments demonstrate that X-Scene substantially advances controllability and fidelity in large-scale scene generation, empowering data generation and simulation for autonomous driving.

Computer Vision · Image and Video Generation

Huanlin Gao, Ping Chen, Fuyuan Shi, Chao Tan, Zhaoxiang Liu, Fang Zhao, Kai Wang, Shiguo Lian

We present LeMiCa, a training-free and efficient acceleration framework for diffusion-based video generation. While existing caching strategies primarily focus on reducing local heuristic errors, they often overlook the accumulation of global errors, leading to noticeable content degradation between accelerated and original videos. To address this issue, we formulate cache scheduling as a directed graph with error-weighted edges and introduce a Lexicographic Minimax Path Optimization strategy that explicitly bounds the worst-case path error. This approach substantially improves the consistency of global content and style across generated frames. Extensive experiments on multiple text-to-video benchmarks demonstrate that LeMiCa delivers dual improvements in both inference speed and generation quality. Notably, our method achieves a 2.9× speedup on the Latte model and reaches an LPIPS score of 0.05 on Open-Sora, outperforming prior caching techniques. Importantly, these gains come with minimal perceptual quality degradation, making LeMiCa a robust and generalizable paradigm for accelerating diffusion-based video generation. We believe this approach can serve as a strong foundation for future research on efficient and reliable video synthesis.

Applications · Robotics

Jing Wang, Weiting Peng, Jing Tang, Zeyu Gong, Xihua Wang, Bo Tao, Li cheng

Existing imitation learning methods decouple perception and action, which overlooks the causal reciprocity between sensory representations and action execution that humans naturally leverage for adaptive behaviors. To bridge this gap, we introduce Action-Guided Diffusion Policy (DP-AG), a unified representation learning that explicitly models a dynamic interplay between perception and action through probabilistic latent dynamics. DP-AG encodes latent observations into a Gaussian posterior via variational inference and evolves them using an action-guided SDE, where the Vector–Jacobian Product (VJP) of the diffusion policy's noise predictions serves as a structured stochastic force driving latent updates. To promote bidirectional learning between perception and action, we introduce a cycle-consistent contrastive loss that organizes the gradient flow of the noise predictor into a coherent perception–action loop, enforcing mutually consistent transitions in both latent updates and action refinements. Theoretically, we derive a variational lower bound for the action-guided SDE, and prove that the contrastive objective enhances continuity in both latent and action trajectories. Empirically, DP-AG significantly outperforms state-of-the-art methods across simulation benchmarks and real-world UR5 manipulation tasks. As a result, our DP-AG offers a promising step toward bridging biological adaptability and artificial policy learning. Code is available on our project website: https://jingwang18.github.io/dp-ag.github.io/.

Computer Vision · Image and Video Generation

Ariel Shaulov, Itay Hazan, Lior Wolf, Hila Chefer

Text-to-video diffusion models are notoriously limited in their ability to model temporal aspects such as motion, physics, and dynamic interactions. Existing approaches address this limitation by retraining the model or introducing external conditioning signals to enforce temporal consistency. In this work, we explore whether a meaningful temporal representation can be extracted directly from the predictions of a pre-trained model without any additional training or auxiliary inputs. We introduce __FlowMo__, a novel training-free guidance method that enhances motion coherence using only the model's own predictions in each diffusion step. FlowMo first derives an appearance-debiased temporal representation by measuring the distance between latents corresponding to consecutive frames. This highlights the implicit temporal structure predicted by the model. It then estimates motion coherence by measuring the patch-wise variance across the temporal dimension, and guides the model to reduce this variance dynamically during sampling. Extensive experiments across multiple text-to-video models demonstrate that FlowMo significantly improves motion coherence without sacrificing visual quality or prompt alignment, offering an effective plug-and-play solution for enhancing the temporal fidelity of pre-trained video diffusion models.

Computer Vision · Image and Video Generation

Yujia Hu, Songhua Liu, Zhenxiong Tan, Xingyi Yang, Xinchao Wang

While diffusion models have achieved remarkable success in text-to-image generation, they encounter significant challenges with instruction-driven image editing. Our research highlights a key challenge: these models particularly struggle with structurally-inconsistent edits that involve substantial layout changes. To address this gap, we introduce Image Editing As Programs (IEAP), a unified image editing framework built upon the Diffusion Transformer (DiT) architecture. Specifically, IEAP deals with complex instructions by decomposing them into a sequence of programmable atomic operations. Each atomic operation manages a specific type of structurally consistent edit; when sequentially combined, IEAP enables the execution of arbitrary and structurally-inconsistent transformations. This reductionist approach enables IEAP to robustly handle a wide spectrum of edits, encompassing both structurally-consistent and inconsistent changes. Extensive experiments demonstrate that IEAP significantly outperforms state-of-the-art methods on standard benchmarks across various editing scenarios. In these evaluations, our framework delivers superior accuracy and semantic fidelity, particularly for complex, multi-step instructions. Codes are available at https://github.com/YujiaHu1109/IEAP.

Optimization

Yu Wang, Yang Li, Junchi Yan, Yi Chang

Diffusion models have recently emerged as powerful neural solvers for combinatorial optimization (CO). However, existing approaches fail to reveal how variables are progressively determined during inference, making the final solution opaque until the last step. To address this limitation, we propose a structured denoising diffusion model, StruDiCO, which incrementally constructs solutions through step-wise variable selection. This is achieved via a variable-absorption noising model, wherein the forward process simulates gradual variable deactivation, converging to an empty solution, while the reverse process incrementally selects variables to reconstruct the final solution. This design induces structural continuity across intermediate states, enabling interpretable and trajectory-consistent partial solutions throughout inference. To further improve the reliability of reverse inference, we introduce a constrained consistency sampling strategy, which suppresses low-confidence variable selection at each step to stabilize the reverse process. Leveraging the structure-preserving reverse process, we further propose a lightweight, gradient-free, objective-aware refinement framework, which iteratively improves solution quality by applying structure-aware perturbations to the current solution, performing reverse inference through the constraint consistency model, and decoding with an objective-guided scoring scheme. Extensive experiments on two canonical CO tasks, the Traveling Salesman Problem (TSP) and Maximal Independent Set (MIS), show that StruDiCO outperforms state-of-the-art diffusion-based solvers, achieving up to $3.5\times$ faster inference, 70\% lower GPU memory usage, and significantly improved solution quality, with up to 37.7\% drop reduction on TSP and an average 38.1\% improvement on MIS. The codes are publicly available at https://github.com/yuuuuwang/StruDiCO.

Computer Vision · Image and Video Generation

Zujin Guo, Size Wu, Zhongang Cai, Wei Li, Chen Change Loy

Existing interpolation methods use pre‑trained video diffusion priors to generate intermediate frames between sparsely sampled keyframes. In the absence of 3D geometric guidance, these methods struggle to produce plausible results for complex, articulated human motions and offer limited control over the synthesized dynamics. In this paper, we introduce PoseFuse3D Keyframe Interpolator (PoseFuse3D-KI), a novel framework that integrates 3D human guidance signals into the diffusion process for Controllable Human-centric Keyframe Interpolation (CHKI). To provide rich spatial and structural cues for interpolation, our PoseFuse3D, a 3D‑informed control model, features a novel SMPL‑X encoder that encodes and aggregates 3D geometry and shape into the 2D latent conditioning space, alongside a fusion network that integrates these 3D cues with 2D pose embeddings. For evaluation, we build CHKI-Video, a new dataset annotated with both 2D poses and 3D SMPL‑X parameters. We show that PoseFuse3D-KI consistently outperforms state-of-the-art baselines on CHKI-Video, achieving a 9\% improvement in PSNR and a 38\% reduction in LPIPS. Comprehensive ablations demonstrate that our PoseFuse3D model improves interpolation fidelity.

Applications · Time Series

Hui Chen, Vikas Singh

Diffusion models have achieved significant success, yet their application to time series data, particularly with regard to efficient sampling, remains an active area of research. We describe an operator-learning approach for conditioned time-series diffusion models that gives efficient single-step generation by leveraging insights from the frequency-domain characteristics of both the time-series data and the diffusion process itself. The forward diffusion process induces a structured, frequency-dependent smoothing of the data's probability density function. However, this frequency smoothing is related (e.g., via likelihood function) to easily accessible frequency components of time-series data. This suggests that a module operating in the frequency space of the time-series can, potentially, more effectively learn to reverse the frequency-dependent smoothing of the data distribution induced by the diffusion process. We set up an operator learning task, based on frequency-aware building blocks, which satisfies semi-group properties, while exploiting the structure of time-series data. Evaluations on multiple datasets show that our single-step generation proposal achieves forecasting/imputation results comparable (or superior) to many multi-step diffusion schemes while significantly reducing inference costs.

Applications

Kaixun Jiang, Zhaoyu Chen, HaiJing Guo, Jinglun Li, Jiyuan Fu, Pinxue Guo, Hao Tang, Bo Li, Wenqiang Zhang

Preference alignment in diffusion models has primarily focused on benign human preferences (e.g., aesthetic). In this paper, we propose a novel perspective: framing unrestricted adversarial example generation as a problem of aligning with adversary preferences. Unlike benign alignment, adversarial alignment involves two inherently conflicting preferences: visual consistency and attack effectiveness, which often lead to unstable optimization and reward hacking (e.g., reducing visual quality to improve attack success). To address this, we propose APA (Adversary Preferences Alignment), a two-stage framework that decouples conflicting preferences and optimizes each with differentiable rewards. In the first stage, APA fine-tunes LoRA to improve visual consistency using rule-based similarity reward. In the second stage, APA updates either the image latent or prompt embedding based on feedback from a substitute classifier, guided by trajectory-level and step-wise rewards. To enhance black-box transferability, we further incorporate a diffusion augmentation strategy. Experiments demonstrate that APA achieves significantly better attack transferability while maintaining high visual consistency, inspiring further research to approach adversarial attacks from an alignment perspective.

Computer Vision · 3D Rendering & Reconstruction

Morris Alper, David Novotny, Filippos Kokkinos, Hadar Averbuch-Elor, Tom Monnier

Despite recent advances in sparse novel view synthesis (NVS) applied to object-centric scenes, scene-level NVS remains a challenge. A central issue is the lack of available clean multi-view training data, beyond manually curated datasets with limited diversity, camera variation, or licensing issues. On the other hand, an abundance of diverse and permissively-licensed data exists in the wild, consisting of scenes with varying appearances (illuminations, transient occlusions, etc.) from sources such as tourist photos. To this end, we present WildCAT3D, a framework for generating novel views of scenes learned from diverse 2D scene image data cap tured in the wild. We unlock training on these data sources by explicitly modeling global appearance conditions in images, extending the state-of-the-art multi-view diffusion paradigm to learn from scene views of varying appearances. Our trained model generalizes to new scenes at inference time, enabling the generation of multiple consistent novel views. WildCAT3D provides state-of-the-art results on single-view NVS in object- and scene-level settings, while training on strictly fewer data sources than prior methods. Additionally, it enables novel applications by providing global appearance control during generation.

Deep Learning · Generative Models and Autoencoders

Salva Rühling Cachay, Miika Aittala, Karsten Kreis, Noah Brenowitz, Arash Vahdat, Morteza Mardani, Rose Yu

Diffusion models are a powerful tool for probabilistic forecasting, yet most applications in high-dimensional complex systems predict future states individually. This approach struggles to model complex temporal dependencies and fails to explicitly account for the progressive growth of uncertainty inherent to the systems. While rolling diffusion frameworks, which apply increasing noise to forecasts at longer lead times, have been proposed to address this, their integration with state-of-the-art, high-fidelity diffusion techniques remains a significant challenge. We tackle this problem by introducing Elucidated Rolling Diffusion Models (ERDM), the first framework to successfully unify a rolling forecast structure with the principled, performant design of Elucidated Diffusion Models (EDM). To do this, we adapt the core EDM components--its noise schedule, network preconditioning, and Heun sampler--to the rolling forecast setting. The success of this integration is driven by three key contributions: $(i)$ a novel loss weighting scheme that focuses model capacity on the mid-range forecast horizons where determinism gives way to stochasticity; $(ii)$ an efficient initialization strategy using a pre-trained EDM for the initial window; and $(iii)$ a bespoke hybrid sequence architecture for robust spatiotemporal feature extraction under progressive denoising. On 2D Navier–Stokes simulations and ERA5 global weather forecasting at $1.5^\circ$ resolution, ERDM consistently outperforms key diffusion-based baselines, including conditional autoregressive EDM. ERDM offers a flexible and powerful general framework for tackling diffusion-based dynamics forecasting problems where modeling uncertainty propagation is paramount.

Computer Vision · 3D Rendering & Reconstruction

Wentao Wang, Hang Ye, Fangzhou Hong, Xue Yang, Jianfu Zhang, Yizhou Wang, Ziwei Liu, Liang Pan

Given a single in-the-wild human photo, it remains a challenging task to reconstruct a high-fidelity 3D human model. Existing methods face difficulties including a) the varying body proportions captured by in-the-wild human images; b) diverse personal belongings within the shot; and c) ambiguities in human postures and inconsistency in human textures. In addition, the scarcity of high-quality human data intensifies the challenge. To address these problems, we propose a Generalizable image-to-3D huMAN reconstruction framework, dubbed GeneMAN, building upon a comprehensive multi-source collection of high-quality human data, including 3D scans, multi-view videos, single photos, and our generated synthetic human data. GeneMAN encompasses three key modules. 1) Without relying on parametric human models (e.g., SMPL), GeneMAN first trains a human-specific text-to-image diffusion model and a view-conditioned diffusion model, serving as GeneMAN 2D human prior and 3D human prior for reconstruction, respectively. 2) With the help of the pretrained human prior models, the Geometry Initialization-&-Sculpting pipeline is leveraged to recover high-quality 3D human geometry given a single image. 3) To achieve high-fidelity 3D human textures, GeneMAN employs the Multi-Space Texture Refinement pipeline, consecutively refining textures in the latent and the pixel spaces. Extensive experimental results demonstrate that GeneMAN could generate high-quality 3D human models from a single image input, outperforming prior state-of-the-art methods. Notably, GeneMAN could reveal much better generalizability in dealing with in-the-wild images, often yielding high-quality 3D human models in natural poses with common items, regardless of the body proportions in the input images.

Social Aspects · Trustworthy Machine Learning

Nikolaos Spanos, Maria Lymperaiou, Giorgos Filandrianos, Konstantinos Thomas, Athanasios Voulodimos, Giorgos Stamou

Recent black-box counterfactual generation frameworks fail to take into account the semantic content of the proposed edits, while relying heavily on training to guide the generation process. We propose a novel, plug-and-play black-box counterfactual generation framework, which suggests step-by-step edits based on theoretical guarantees of optimal edits to produce human-level counterfactual explanations with zero training. Our framework utilizes a pre-trained image editing diffusion model, and operates without access to the internals of the classifier, leading to an explainable counterfactual generation process. Throughout our experimentation, we showcase the explanatory gap between human reasoning and neural model behavior by utilizing both Convolutional Neural Network (CNN), Vision Transformer (ViT) and Large Vision Language Model (LVLM) classifiers, substantiated through a comprehensive human evaluation.

Deep Learning · Graph Neural Networks

Francesco Cozzi, Marco Pangallo, Alan Perotti, André Panisson, Corrado Monti

Agent-Based Models (ABMs) are powerful tools for studying emergent properties in complex systems. In ABMs, agent behaviors are governed by local interactions and stochastic rules. However, these rules are ad hoc and, in general, non-differentiable, limiting the use of gradient-based methods for optimization, and thus integration with real-world data. We propose a novel framework to learn a differentiable surrogate of any ABM by observing its generated data. Our method combines diffusion models to capture behavioral stochasticity and graph neural networks to model agent interactions. Distinct from prior surrogate approaches, our method introduces a fundamental shift: rather than approximating system-level outputs, it models individual agent behavior directly, preserving the decentralized, bottom-up dynamics that define ABMs. We validate our approach on two ABMs (Schelling's segregation model and a Predator-Prey ecosystem) showing that it replicates individual-level patterns and accurately forecasts emergent dynamics beyond training. Our results demonstrate the potential of combining diffusion models and graph learning for data-driven ABM simulation.

Theory · Learning Theory

Benjamin Dupuis, Dario Shariatian, Maxime Haddouche, Alain Durmus, Umut Simsekli

Score-based generative models (SGMs) have emerged as one of the most popular classes of generative models. A substantial body of work now exists on the analysis of SGMs, focusing either on discretization aspects or on their statistical performance. In the latter case, bounds have been derived, under various metrics, between the true data distribution and the distribution induced by the SGM, often demonstrating polynomial convergence rates with respect to the number of training samples. However, these approaches adopt a largely approximation theory viewpoint, which tends to be overly pessimistic and relatively coarse. In particular, they fail to fully explain the empirical success of SGMs or capture the role of the optimization algorithm used in practice to train the score network. To support this observation, we first present simple experiments illustrating the concrete impact of optimization hyperparameters on the generalization ability of the generated distribution. Then, this paper aims to bridge this theoretical gap by providing the first algorithmic- and data-dependent generalization analysis for SGMs. In particular, we establish bounds that explicitly account for the optimization dynamics of the learning algorithm, offering new insights into the generalization behavior of SGMs. Our theoretical findings are supported by empirical results on several datasets.

Deep Learning · Generative Models and Autoencoders

Javier E. Santos, Agnese Marcato, Roman Colman, NIcholas Lubbers, Yen Ting Lin

Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result, they are fundamentally ill-suited for applications involving inherently discrete quantities such as particle counts or material units, that are constrained by strict conservation laws like mass conservation, limiting their applicability in scientific workflows. To address this limitation, we propose Discrete Spatial Diffusion (DSD), a framework based on a continuous-time, discrete-state jump stochastic process that operates directly in discrete spatial domains while strictly preserving particle counts in both forward and reverse diffusion processes. By using spatial diffusion to achieve particle conservation, we introduce stochasticity naturally through a discrete formulation. We demonstrate the expressive flexibility of DSD by performing image synthesis, class conditioning, and image inpainting across standard image benchmarks, while exactly conditioning total image intensity. We validate DSD on two challenging scientific applications: porous rock microstructures and lithium-ion battery electrodes, demonstrating its ability to generate structurally realistic samples under strict mass conservation constraints, with quantitative evaluation using state-of-the-art metrics for transport and electrochemical performance.

Applications · Language, Speech and Dialog

Chang Li, Zehua Chen, Liyuan Wang, Jun Zhu

Audio super-resolution (SR), i.e., upsampling the low-resolution (LR) waveform to the high-resolution (HR) version, has recently been explored with diffusion and bridge models, while previous methods often suffer from sub-optimal upsampling quality due to their uninformative generation prior. Towards high-quality audio super-resolution, we present a new system with latent bridge models (LBMs), where we compress the audio waveform into a continuous latent space and design an LBM to enable a latent-to-latent generation process that naturally matches the LR-to-HR upsampling process, thereby fully exploiting the instructive prior information contained in the LR waveform. To further enhance the training results despite the limited availability of HR samples, we introduce frequency-aware LBMs, where the prior and target frequency are taken as model input, enabling LBMs to explicitly learn an any-to-any upsampling process at the training stage. Furthermore, we design cascaded LBMs and present two prior augmentation strategies, where we make the first attempt to unlock the audio upsampling beyond 48 kHz and empower a seamless cascaded SR process, providing higher flexibility for audio post-production. Comprehensive experimental results evaluated on the VCTK, ESC-50, Song-Describer benchmark datasets and two internal testsets demonstrate that we achieve state-of-the-art objective and perceptual quality for any-to-48 kHz SR across speech, audio, and music signals, as well as setting the first record for any-to-192kHz audio SR. Demo at https://AudioLBM.github.io/.

Computer Vision · Image and Video Generation

Chen Zhao, En Ci, Yunzhe Xu, Tiehan Fan, Shanyan Guan, Yanhao Ge, Jian Yang, Ying Tai

Ultra-high-resolution (UHR) text-to-image (T2I) generation has seen notable progress. However, two key challenges remain : 1) the absence of a large-scale high-quality UHR T2I dataset, and (2) the neglect of tailored training strategies for fine-grained detail synthesis in UHR scenarios. To tackle the first challenge, we introduce \textbf{UltraHR-100K}, a high-quality dataset of 100K UHR images with rich captions, offering diverse content and strong visual fidelity. Each image exceeds 3K resolution and is rigorously curated based on detail richness, content complexity, and aesthetic quality. To tackle the second challenge, we propose a frequency-aware post-training method that enhances fine-detail generation in T2I diffusion models. Specifically, we design (i) \textit{Detail-Oriented Timestep Sampling (DOTS)} to focus learning on detail-critical denoising steps, and (ii) \textit{Soft-Weighting Frequency Regularization (SWFR)}, which leverages Discrete Fourier Transform (DFT) to softly constrain frequency components, encouraging high-frequency detail preservation. Extensive experiments on our proposed UltraHR-eval4K benchmarks demonstrate that our approach significantly improves the fine-grained detail quality and overall fidelity of UHR image generation. The code is available at \href{https://github.com/NJU-PCALab/UltraHR-100k}{here}.