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Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

Biomolecules · Quantitative Biology 2023-02-27 Gabriele Corso

Score-matching generative models have proven successful at sampling from complex high-dimensional data distributions. In many applications, this distribution is believed to concentrate on a much lower $d$-dimensional manifold embedded into…

Machine Learning · Statistics 2025-04-25 Peter Potaptchik , Iskander Azangulov , George Deligiannidis

Probabilistic denoising diffusion models (DDMs) have set a new standard for 2D image generation. Extending DDMs for 3D content creation is an active field of research. Here, we propose TetraDiffusion, a diffusion model that operates on a…

Computer Vision and Pattern Recognition · Computer Science 2024-08-12 Nikolai Kalischek , Torben Peters , Jan D. Wegner , Konrad Schindler

Accurate prediction of physical fields is critical in various engineering applications, including thermal management in electronic systems, airfoil shape optimization in aerospace, and flow field control in hypersonic vehicles. This study…

Fluid Dynamics · Physics 2026-03-12 Yuan Jia , Chi Zhang , Hao Ma , Qiao Zhang , Kai Liu , Chih-Yung Wen

Diffusion models have revolutionized generative tasks through high-fidelity outputs, yet flow matching (FM) offers faster inference and empirical performance gains. However, current foundation FM models are computationally prohibitive for…

Computer Vision and Pattern Recognition · Computer Science 2025-06-04 Johannes Schusterbauer , Ming Gui , Frank Fundel , Björn Ommer

While efficient distribution learning is no doubt behind the groundbreaking success of diffusion modeling, its theoretical guarantees are quite limited. In this paper, we provide the first rigorous analysis on approximation and…

Machine Learning · Statistics 2023-03-06 Kazusato Oko , Shunta Akiyama , Taiji Suzuki

Continuous diffusion models have demonstrated remarkable performance in data generation across various domains, yet their efficiency remains constrained by two critical limitations: (1) the local adjacency structure of the forward Markov…

Machine Learning · Statistics 2025-05-29 Xunpeng Huang , Yingyu Lin , Nikki Lijing Kuang , Hanze Dong , Difan Zou , Yian Ma , Tong Zhang

Diffusion models (DMs) have demonstrated great potential in the field of adversarial robustness, where DM-based defense methods can achieve superior defense capability without adversarial training. However, they all require huge…

Computer Vision and Pattern Recognition · Computer Science 2025-02-12 Hefei Mei , Minjing Dong , Chang Xu

We present an analytical closed form expression, which gives a good approximate propagator for diffusion on the sphere. Our formula is the spherical counterpart of the Gaussian propagator for diffusion on the plane. While the analytical…

Statistical Mechanics · Physics 2016-10-05 Abhijit Ghosh , Joseph Samuel , Supurna Sinha

We extend the diffusion-map formalism to data sets that are induced by asymmetric kernels. Analytical convergence results of the resulting expansion are proved, and an algorithm is proposed to perform the dimensional reduction. In this work…

Machine Learning · Computer Science 2024-01-24 Alvaro Almeida Gomez , Antonio Silva Neto , Jorge zubelli

We integrate neural operators with diffusion models to address the spectral limitations of neural operators in surrogate modeling of turbulent flows. While neural operators offer computational efficiency, they exhibit deficiencies in…

Machine Learning · Computer Science 2025-02-14 Vivek Oommen , Aniruddha Bora , Zhen Zhang , George Em Karniadakis

In recent years, manifold learning has become increasingly popular as a tool for performing non-linear dimensionality reduction. This has led to the development of numerous algorithms of varying degrees of complexity that aim to recover man…

Machine Learning · Statistics 2013-06-03 Dominique Perraul-Joncas , Marina Meila

A fundamental challenge in text-to-3D face generation is achieving high-quality geometry. The core difficulty lies in the arbitrary and intricate distribution of vertices in 3D space, making it challenging for existing models to establish…

Computer Vision and Pattern Recognition · Computer Science 2026-01-21 Junyi Zhang , Yiming Wang , Yunhong Lu , Qichao Wang , Wenzhe Qian , Xiaoyin Xu , David Gu , Min Zhang

A variational formulation for accelerated optimization on normed vector spaces was recently introduced in Wibisono et al., and later generalized to the Riemannian manifold setting in Duruisseaux and Leok. This variational framework was…

Numerical Analysis · Mathematics 2022-05-18 Valentin Duruisseaux , Melvin Leok

Diffusion models (DMs) are a powerful generative framework that have attracted significant attention in recent years. However, the high computational cost of training DMs limits their practical applications. In this paper, we start with a…

Machine Learning · Computer Science 2024-04-12 Tianshuo Xu , Peng Mi , Ruilin Wang , Yingcong Chen

Diffusion-based classifiers such as those relying on the Personalized PageRank and the Heat kernel, enjoy remarkable classification accuracy at modest computational requirements. Their performance however is affected by the extent to which…

Machine Learning · Statistics 2019-02-20 Dimitris Berberidis , Athanasios N. Nikolakopoulos , Georgios B. Giannakis

Generative modeling of crystalline materials using diffusion models presents a series of challenges: the data distribution is characterized by inherent symmetries and involves multiple modalities, with some defined on specific manifolds.…

Molecular conformer generation is a fundamental task in computational chemistry. Several machine learning approaches have been developed, but none have outperformed state-of-the-art cheminformatics methods. We propose torsional diffusion, a…

Chemical Physics · Physics 2023-03-02 Bowen Jing , Gabriele Corso , Jeffrey Chang , Regina Barzilay , Tommi Jaakkola

Despite recent advancements in latent diffusion models that generate high-dimensional image data and perform various downstream tasks, there has been little exploration into perceptual consistency within these models on the task of…

Computer Vision and Pattern Recognition · Computer Science 2025-06-03 Shreshth Saini , Ru-Ling Liao , Yan Ye , Alan C. Bovik

The physical and clinical constraints surrounding diffusion-weighted imaging (DWI) often limit the spatial resolution of the produced images to voxels up to 8 times larger than those of T1w images. Thus, the detailed information contained…

Computer Vision and Pattern Recognition · Computer Science 2021-08-13 Benoit Anctil-Robitaille , Antoine Théberge , Pierre-Marc Jodoin , Maxime Descoteaux , Christian Desrosiers , Hervé Lombaert