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Applications · Physics

Rudy Morel, Francesco Ramunno, Jeff Shen, Alberto Bietti, Kyunghyun Cho, Miles Cranmer, Siavash Golkar, OLEXANDR GUGNIN, Geraud Krawezik, Tanya Marwah 等

Conditional diffusion models provide a natural framework for probabilistic prediction of dynamical systems and have been successfully applied to fluid dynamics and weather prediction. However, in many settings, the available information at a given time represents only a small fraction of what is needed to predict future states, either due to measurement uncertainty or because only a small fraction of the state can be observed. This is true for example in solar physics, where we can observe the Sun’s surface and atmosphere, but its evolution is driven by internal processes for which we lack direct measurements. In this paper, we tackle the probabilistic prediction of partially observable, long-memory dynamical systems, with applications to solar dynamics and the evolution of active regions. We show that standard inference schemes, such as autoregressive rollouts, fail to capture long-range dependencies in the data, largely because they do not integrate past information effectively. To overcome this, we propose a multiscale inference scheme for diffusion models, tailored to physical processes. Our method generates trajectories that are temporally fine-grained near the present and coarser as we move farther away, which enables capturing long-range temporal dependencies without increasing computational cost. When integrated into a diffusion model, we show that our inference scheme significantly reduces the bias of the predicted distributions and improves rollout stability.

Applications · Health

Ye Tian, Angela McCarthy, Gabriel Gomide, Nancy Liddle, Jedrzej Golebka, Royce Chen, Jeff Liebmann, Kaveri Thakoor

Medical imaging super-resolution is critical for improving diagnostic utility and reducing costs, particularly for low-cost modalities such as portable Optical Coherence Tomography (OCT). We propose OCTDiff, a bridged diffusion model designed to enhance image resolution and quality from portable OCT devices. Our image-to-image diffusion framework addresses key challenges in the conditional generation process of denoising diffusion probabilistic models (DDPMs). We introduce Adaptive Noise Aggregation (ANA), a novel module to improve denoising dynamics within the reverse diffusion process. Additionally, we integrate Multi-Scale Cross-Attention (MSCA) into the U-Net backbone to capture local dependencies across spatial resolutions. To address overfitting on small clinical datasets and to preserve fine structural details essential for retinal diagnostics, we design a customized loss function guided by clinical quality scores. OCTDiff outperforms convolutional baselines and standard DDPMs, achieving state-of-the-art performance on clinical portable OCT datasets. Our model and its downstream applications have the potential to generalize to other medical imaging modalities and revolutionize the current workflow of ophthalmic diagnostics. The code is available at https://github.com/AI4VSLab/OCTDiff.

Social Aspects · Fairness, Equity, Justice and Safety

Die Chen, Zhiwen Li, Cen Chen, Yuexiang Xie, Xiaodan Li, Jinyan Ye, Yingda Chen, Yaliang Li

Text-to-image diffusion models have gained widespread application across various domains, demonstrating remarkable creative potential. However, the strong generalization capabilities of diffusion models can inadvertently lead to the generation of not-safe-for-work (NSFW) content, posing significant risks to their safe deployment. While several concept erasure methods have been proposed to mitigate the issue associated with NSFW content, a comprehensive evaluation of their effectiveness across various scenarios remains absent. To bridge this gap, we introduce a full-pipeline toolkit specifically designed for concept erasure and conduct the first systematic study of NSFW concept erasure methods. By examining the interplay between the underlying mechanisms and empirical observations, we provide in-depth insights and practical guidance for the effective application of concept erasure methods in various real-world scenarios, with the aim of advancing the understanding of content safety in diffusion models and establishing a solid foundation for future research and development in this critical area.

Applications · Robotics

Haohong Lin, Yunzhi Zhang, Wenhao Ding, Jiajun Wu, DING ZHAO

End-to-end (E2E) autonomous driving models have demonstrated strong performance in open-loop evaluations but often suffer from cascading errors and poor generalization in closed-loop settings. To address this gap, we propose Model-based Policy Adaptation (MPA), a general framework that enhances the robustness and safety of pretrained E2E driving agents during deployment. MPA first generates diverse counterfactual trajectories using a geometry-consistent simulation engine, exposing the agent to scenarios beyond the original dataset. Based on this generated data, MPA trains a diffusion-based policy adapter to refine the base policy’s predictions and a multi-step Q value model to evaluate long-term outcomes. At inference time, the adapter proposes multiple trajectory candidates, and the Q value model selects the one with the highest expected utility. Experiments on the nuScenes benchmark using a photorealistic closed-loop simulator demonstrate that MPA significantly improves performance across in-domain, out-of-domain, and safety-critical scenarios. We further investigate how the scale of counterfactual data and inference-time guidance strategies affect overall effectiveness.

Probabilistic Methods · Monte Carlo and Sampling Methods

Dongyeop Woo, Minsu Kim, Minkyu Kim, Kiyoung Seong, Sungsoo Ahn

We propose Energy-based generator matching (EGM), a modality-agnostic approach to train generative models from energy functions in the absence of data. Extending the recently proposed generator matching, EGM enables training of arbitrary continuous-time Markov processes, e.g., diffusion, flow, and jump, and can generate data from continuous, discrete, and a mixture of two modalities. To this end, we propose estimating the generator matching loss using self-normalized importance sampling with an additional bootstrapping trick to reduce variance in the importance weight. We validate EGM on both discrete and multimodal tasks up to 100 and 20 dimensions, respectively.

Applications · Chemistry and Drug Discovery

Daniel D. Richman, Jessica Karaguesian, Carl-Mikael Suomivuori, Ron Dror

The function of biomolecules such as proteins depends on their ability to interconvert between a wide range of structures or conformations. Researchers have endeavored for decades to develop computational methods to predict the distribution of conformations, which is far harder to determine experimentally than a static folded structure. We present ConforMix, an inference-time algorithm that enhances sampling of conformational distributions using a combination of classifier guidance, filtering, and free energy estimation. Our approach upgrades diffusion models---whether trained for static structure prediction or conformational generation---to enable more efficient discovery of conformational variability without requiring prior knowledge of major degrees of freedom. ConforMix is orthogonal to improvements in model pretraining and would benefit even a hypothetical model that perfectly reproduced the Boltzmann distribution. Remarkably, when applied to a diffusion model trained for static structure prediction, ConforMix captures structural changes including domain motion, cryptic pocket flexibility, and transporter cycling, while avoiding unphysical states. Case studies of biologically critical proteins demonstrate the scalability, accuracy, and utility of this method.

Computer Vision · Image and Video Generation

Ruichen Chen, Keith Mills, Liyao Jiang, Chao Gao, Di Niu

Diffusion Transformers (DiT) have become the de-facto model for generating high-quality visual content like videos and images. A huge bottleneck is the attention mechanism where complexity scales quadratically with resolution and video length. One logical way to lessen this burden is sparse attention, where only a subset of tokens or patches are included in the calculation. However, existing techniques fail to preserve visual quality at extremely high sparsity levels and might even incur non-negligible compute overheads. To address this concern, we propose Re-ttention, which implements very high sparse attention for visual generation models by leveraging the temporal redundancy of Diffusion Models to overcome the probabilistic normalization shift within the attention mechanism. Specifically, Re-ttention reshapes attention scores based on the prior softmax distribution history in order to preserve the visual quality of the full quadratic attention at very high sparsity levels. Experimental results on T2V/T2I models such as CogVideoX and the PixArt DiTs demonstrate that Re-ttention requires as few as 3.1% of the tokens during inference, outperforming contemporary methods like FastDiTAttn, Sparse VideoGen and MInference.

Applications · Chemistry and Drug Discovery

Michael Plainer, Hao Wu, Leon Klein, Stephan Günnemann, Frank Noe

In recent years, diffusion models trained on equilibrium molecular distributions have proven effective for sampling biomolecules. Beyond direct sampling, the score of such a model can also be used to derive the forces that act on molecular systems. However, while classical diffusion sampling usually recovers the training distribution, the corresponding energy-based interpretation of the learned score is often inconsistent with this distribution, even for low-dimensional toy systems. We trace this inconsistency to inaccuracies of the learned score at very small diffusion timesteps, where the model must capture the correct evolution of the data distribution. In this regime, diffusion models fail to satisfy the Fokker--Planck equation, which governs the evolution of the score. We interpret this deviation as the source of the observed inconsistencies and propose an energy-based diffusion model with a Fokker--Planck-derived regularization term to enforce consistency. We demonstrate our approach by sampling and simulating multiple biomolecular systems, including fast-folding proteins, and by introducing a state-of-the-art transferable Boltzmann emulator for dipeptides that supports simulation and achieves improved consistency and efficient sampling. Our code and self-contained JAX and PyTorch notebooks are available at https://github.com/noegroup/ScoreMD.

Deep Learning · Generative Models and Autoencoders

Vivek Jayaram, Ira Kemelmacher-Shlizerman, Steve Seitz, John Thickstun

We introduce Linearly Constrained Diffusion Implicit Models (CDIM), a fast and accurate approach to solving noisy linear inverse problems using diffusion models. Traditional diffusion-based inverse methods rely on numerous projection steps to enforce measurement consistency in addition to unconditional denoising steps. CDIM achieves a 10–50× reduction in projection steps by dynamically adjusting the number and size of projection steps to align a residual measurement energy with its theoretical distribution under the forward diffusion process. This adaptive alignment preserves measurement consistency while substantially accelerating constrained inference. For noise-free linear inverse problems, CDIM exactly satisfies the measurement constraints with few projection steps, even when existing methods fail. We demonstrate CDIM’s effectiveness across a range of applications, including super-resolution, denoising, inpainting, deblurring, and 3D point cloud reprojection.

Computer Vision · Classification and Understanding

Yujin Jeong, Arnas Uselis, Seong Joon Oh, Anna Rohrbach

Understanding visual scenes is fundamental to human intelligence. While discriminative models have significantly advanced computer vision, they often struggle with compositional understanding. In contrast, recent generative text-to-image diffusion models excel at synthesizing complex scenes, suggesting inherent compositional capabilities.Building on this, zero-shot diffusion classifiers have been proposed to repurpose diffusion models for discriminative tasks. While prior work offered promising results in discriminative compositional scenarios, these results remain preliminary due to a small number of benchmarks and a relatively shallow analysis of conditions under which the models succeed. To address this, we present a comprehensive study of the discriminative capabilities of diffusion classifiers on a wide range of compositional tasks. Specifically, our study covers three diffusion models (SD 1.5, 2.0, and, for the first time, 3-m) spanning 10 datasets and over 30 tasks. Further, we shed light on the role that target dataset domains play in respective performance; to isolate the domain effects, we introduce a new diagnostic benchmark \textsc{Self-Bench} comprised of images created by diffusion models themselves. Finally, we explore the importance of timestep weighting and uncover a relationship between domain gap and timestep sensitivity, particularly for SD3-m.To sum up, diffusion classifiers understand compositionality, but conditions apply! Code and dataset are available at https://github.com/eugene6923/Diffusion-Classifiers-Compositionality

Applications · Chemistry and Drug Discovery

Yanchen Luo, ZHIYUAN LIU, Yi Zhao, Sihang Li, Hengxing Cai, Kenji Kawaguchi, Tat-Seng Chua, Yang Zhang, Xiang Wang

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose **U**nified Variational **A**uto-**E**ncoder for **3D** Molecular Latent Diffusion Modeling (**UAE-3D**), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both *de novo* and conditional 3D molecule generation, achieving leading efficiency and quality. On GEOM-Drugs, it reduces FCD by 72.6% over the previous best result, while achieving over 70% relative average improvements in geometric fidelity. Our code is released at [https://github.com/lyc0930/UAE-3D/](https://github.com/lyc0930/UAE-3D/).

Social Aspects · Accountability, Transparency and Interpretability

Berk Tinaz, Zalan Fabian, Mahdi Soltanolkotabi

Diffusion models have become the go-to method for text-to-image generation, producing high-quality images from pure noise. However, the inner workings of diffusion models is still largely a mystery due to their black-box nature and complex, multi-step generation process. Mechanistic interpretability techniques, such as Sparse Autoencoders (SAEs), have been successful in understanding and steering the behavior of large language models at scale. However, the great potential of SAEs has not yet been applied toward gaining insight into the intricate generative process of diffusion models. In this work, we leverage the SAE framework to probe the inner workings of a popular text-to-image diffusion model, and uncover a variety of human-interpretable concepts in its activations. Interestingly, we find that *even before the first reverse diffusion step* is completed, the final composition of the scene can be predicted surprisingly well by looking at the spatial distribution of activated concepts. Moreover, going beyond correlational analysis, we design intervention techniques aimed at manipulating image composition and style, and demonstrate that (1) in early stages of diffusion image composition can be effectively controlled, (2) in the middle stages image composition is finalized, however stylistic interventions are effective, and (3) in the final stages only minor textural details are subject to change.

Reinforcement Learning · Batch Offline

Nicolas Espinosa-Dice, Yiyi Zhang, Yiding Chen, Bradley Guo, Owen Oertell, Gokul Swamy, Kianté Brantley, Wen Sun

Diffusion and flow models have emerged as powerful generative approaches capable of modeling diverse and multimodal behavior. However, applying these models to offline RL remains challenging due to the iterative nature of their noise sampling processes, making policy optimization difficult. In this paper, we introduce Scalable Offline Reinforcement Learning (SORL), a new offline RL algorithm that leverages shortcut models – a novel class of generative models – to scale both training and inference. SORL's policy can capture complex data distributions and can be trained simply and efficiently in a one-stage training procedure. At test time, SORL supports both sequential and parallel inference scaling by using the learned Q-function as a verifier. We demonstrate that SORL achieves strong performance across a range of offline RL tasks and exhibits positive scaling behavior with increased test-time compute.

Applications · Robotics

Xiaoyuan Cheng, Xiaohang Tang, Yiming Yang

Diffusion models have made significant strides in recent years, exhibiting strong generalization capabilities in planning and control tasks. However, most diffusion-based policies remain focused on reward maximization or cost minimization, often overlooking critical aspects of safety and stability. In this work, we propose Safe and Stable Diffusion ($S^2$Diff), a model-based framework that explores how diffusion models can ensure safety and stability from a Lyapunov perspective. We demonstrate that $S^2$Diff eliminates the reliance on both complex gradient-based solvers (e.g., quadratic programming, non-convex solvers) and control-affine structures, leading to globally valid control policies driven by the learned certificate functions. Additionally, we uncover intrinsic connections between diffusion sampling and almost Lyapunov theory, enabling the use of trajectory-level control policies to learn better certificate functions for safety and stability guarantees. To validate our approach, we conduct experiments on a wide variety of dynamical control systems, where $S^2$Diff consistently outperforms both certificate-based controllers and model-based diffusion baselines in terms of safety, stability, and overall control performance.

Applications

Weilun Feng, Haotong Qin, Chuanguang Yang, Xiangqi Li, Han Yang, Yuqi Li, Zhulin An, Libo Huang, Michele Magno, Yongjun Xu

Diffusion transformers have emerged as the mainstream paradigm for video generation models. However, the use of up to billions of parameters incurs significant computational costs. Quantization offers a promising solution by reducing memory usage and accelerating inference. Nonetheless, we observe that the joint modeling of spatial and temporal information in video diffusion models (V-DMs) leads to extremely long token sequences, which introduces high calibration variance and learning challenges. To address these issues, we propose **$S^2$Q-VDiT**, a post-training quantization framework for V-DMs that leverages **S**alient data and **S**parse token distillation. During the calibration phase, we identify that quantization performance is highly sensitive to the choice of calibration data. To mitigate this, we introduce *Hessian-aware Salient Data Selection*, which constructs high-quality calibration datasets by considering both diffusion and quantization characteristics unique to V-DMs. To tackle the learning challenges, we further analyze the sparse attention patterns inherent in V-DMs. Based on this observation, we propose *Attention-guided Sparse Token Distillation*, which exploits token-wise attention distributions to emphasize tokens that are more influential to the model's output. Under W4A6 quantization, $S^2$Q-VDiT achieves lossless performance while delivering $3.9\times$ model compression and $1.3\times$ inference acceleration. Code will be available at https://github.com/wlfeng0509/s2q-vdit.

Haowei Zhu, Tianxiang Pan, Rui Qin, Jun-Hai Yong, Bin Wang

The scale and quality of datasets are crucial for training robust perception models. However, obtaining large-scale annotated data is both costly and time-consuming. Generative models have emerged as a powerful tool for data augmentation by synthesizing samples that adhere to desired distributions. However, current generative approaches often rely on complex post-processing or extensive fine-tuning on massive datasets to achieve satisfactory results, and they remain prone to content–position mismatches and semantic leakage. To overcome these limitations, we introduce ReCon, a novel augmentation framework that enhances the capacity of structure-controllable generative models for object detection. ReCon integrates region-guided rectification into the diffusion sampling process, using feedback from a pre-trained perception model to rectify misgenerated regions within diffusion sampling process. We further propose region-aligned cross-attention to enforce spatial–semantic alignment between image regions and their textual cues, thereby improving both semantic consistency and overall image fidelity. Extensive experiments demonstrate that ReCon substantially improve the quality and trainability of generated data, achieving consistent performance gains across various datasets, backbone architectures, and data scales.

Applications · Chemistry and Drug Discovery

Ziyu Xiong, Yichi Zhang, Foyez Alauddin, Chu Xin Cheng, Joon An, Mohammad Seyedsayamdost, Ellen Zhong

Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for determining the structures of small molecules and is especially critical in the discovery of novel natural products and clinical therapeutics. Yet, interpreting NMR spectra remains a time-consuming, manual process requiring extensive domain expertise. We introduce ChefNMR (CHemical Elucidation From NMR), an end-to-end framework that directly predicts an unknown molecule's structure solely from its 1D NMR spectra and chemical formula. We frame structure elucidation as conditional generation from an atomic diffusion model built on a non-equivariant transformer architecture. To model the complex chemical groups found in natural products, we generated a dataset of simulated 1D NMR spectra for over 111,000 natural products. ChefNMR predicts the structures of challenging natural product compounds with an unsurpassed accuracy of over 65%. This work takes a significant step toward solving the grand challenge of automating small-molecule structure elucidation and highlights the potential of deep learning in accelerating molecular discovery.

Deep Learning · Graph Neural Networks

Chunyu Wei, Haozhe Lin, Yueguo Chen, Yunhai Wang

Graph anomaly detection (GAD) has become a critical research area, with successful applications in financial fraud and telecommunications. Traditional Graph Neural Networks (GNNs) face significant challenges: at the topology level, they suffer from over-smoothing that averages out anomalous signals; at the feature level, discriminative models struggle when fraudulent nodes obfuscate their features to evade detection. In this paper, we propose a Conditional Graph Anomaly Diffusion Model (CGADM) that addresses these issues through the iterative refinement and denoising reconstruction properties of diffusion models. Our approach incorporates a prior-guided diffusion process that injects a pre-trained conditional anomaly estimator into both forward and reverse diffusion chains, enabling more accurate anomaly detection. For computational efficiency on large-scale graphs, we introduce a prior confidence-aware mechanism that adaptively determines the number of reverse denoising steps based on prior confidence. Experimental results on benchmark datasets demonstrate that CGADM achieves state-of-the-art performance while maintaining significant computational advantages for large-scale graph applications.

Deep Learning · Generative Models and Autoencoders

Stefano Zampini, Jacob K Christopher, Luca Oneto, Davide Anguita, Ferdinando Fioretto

Stable diffusion models represent the state-of-the-art in data synthesis across diverse domains and hold transformative potential for applications in science and engineering, e.g., by facilitating the discovery of novel solutions and simulating systems that are computationally intractable to model explicitly. While there is increasing effort to incorporate physics-based constraints into generative models, existing techniques are either limited in their applicability to latent diffusion frameworks or lack the capability to strictly enforce domain-specific constraints. To address this limitation this paper proposes a novel integration of stable diffusion models with constrained optimization frameworks, enabling the generation of outputs satisfying stringent physical and functional requirements. The effectiveness of this approach is demonstrated through material design experiments requiring adherence to precise morphometric properties, challenging inverse design tasks involving the generation of materials inducing specific stress-strain responses, and copyright-constrained content generation tasks. All code has been released at https://github.com/RAISELab-atUVA/Constrained-Stable-Diffusion.

Computer Vision · Image and Video Generation

Julius Erbach, Dominik Narnhofer, Andreas Dombos, Bernt Schiele, Jan Eric Lenssen, Konrad Schindler

Flow-based latent generative models such as Stable Diffusion 3 are able to generate images with remarkable quality, even enabling photorealistic text-to-image generation. Their impressive performance suggests that these models should also constitute powerful priors for inverse imaging problems, but that approach has not yet led to comparable fidelity. There are several key obstacles: (i) the data likelihood term is usually intractable; (ii) learned generative models cannot be directly conditioned on the distorted observations, leading to conflicting objectives between data likelihood and prior; and (iii) the reconstructions can deviate from the observed data. We present FLAIR, a novel, training-free variational framework that leverages flow-based generative models as prior for inverse problems. To that end, we introduce a variational objective for flow matching that is agnostic to the type of degradation, and combine it with deterministic trajectory adjustments to guide the prior towards regions which are more likely under the posterior. To enforce exact consistency with the observed data, we decouple the optimization of the data fidelity and regularization terms. Moreover, we introduce a time-dependent calibration scheme in which the strength of the regularization is modulated according to off-line accuracy estimates. Results on standard imaging benchmarks demonstrate that FLAIR consistently outperforms existing diffusion- and flow-based methods in terms of reconstruction quality and sample diversity. Source code is available at https://inverseflair.github.io/.