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Diffusion models have emerged as a leading framework in generative modeling, poised to transform the traditionally slow and costly process of drug discovery. This review provides a systematic comparison of their application in designing two…

Machine Learning · Computer Science 2025-11-27 Yiquan Wang , Yahui Ma , Yuhan Chang , Jiayao Yan , Jialin Zhang , Minnuo Cai , Kai Wei

Talking head generation with arbitrary identities and speech audio remains a crucial problem in the realm of the virtual metaverse. Recently, diffusion models have become a popular generative technique in this field with their strong…

Graphics · Computer Science 2025-08-11 Xinyang Li , Gen Li , Zhihui Lin , Yichen Qian , GongXin Yao , Weinan Jia , Aowen Wang , Weihua Chen , Fan Wang

In recent years, AI-assisted drug design methods have been proposed to generate molecules given the pockets' structures of target proteins. Most of them are atom-level-based methods, which consider atoms as basic components and generate…

Biomolecules · Quantitative Biology 2024-03-19 Haitao Lin , Yufei Huang , Odin Zhang , Lirong Wu , Siyuan Li , Zhiyuan Chen , Stan Z. Li

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

Machine Learning · Computer Science 2021-04-01 Minkai Xu , Shitong Luo , Yoshua Bengio , Jian Peng , Jian Tang

Diffusion models have recently emerged as a powerful technique in image generation, especially for image super-resolution tasks. While 2D diffusion models significantly enhance the resolution of individual images, existing diffusion-based…

Computer Vision and Pattern Recognition · Computer Science 2024-11-27 Bohao Chen , Yanchao Zhang , Yanan Lv , Hua Han , Xi Chen

Understanding and representing the structure of 3D objects in an unsupervised manner remains a core challenge in computer vision and graphics. Most existing unsupervised keypoint methods are not designed for unconditional generative…

Computer Vision and Pattern Recognition · Computer Science 2025-12-04 Rhys Newbury , Juyan Zhang , Tin Tran , Hanna Kurniawati , Dana Kulić

The increased demand for 3D data in AR/VR, robotics and gaming applications, gave rise to powerful generative pipelines capable of synthesizing high-quality 3D objects. Most of these models rely on the Score Distillation Sampling (SDS)…

Computer Vision and Pattern Recognition · Computer Science 2023-12-12 Ziyu Wan , Despoina Paschalidou , Ian Huang , Hongyu Liu , Bokui Shen , Xiaoyu Xiang , Jing Liao , Leonidas Guibas

We develop a generalized 3D shape generation prior model, tailored for multiple 3D tasks including unconditional shape generation, point cloud completion, and cross-modality shape generation, etc. On one hand, to precisely capture local…

Computer Vision and Pattern Recognition · Computer Science 2023-03-21 Yuhan Li , Yishun Dou , Xuanhong Chen , Bingbing Ni , Yilin Sun , Yutian Liu , Fuzhen Wang

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…

We present 3DiffTection, a state-of-the-art method for 3D object detection from single images, leveraging features from a 3D-aware diffusion model. Annotating large-scale image data for 3D detection is resource-intensive and time-consuming.…

Computer Vision and Pattern Recognition · Computer Science 2023-11-09 Chenfeng Xu , Huan Ling , Sanja Fidler , Or Litany

Multiview diffusion models have rapidly emerged as a powerful tool for content creation with spatial consistency across viewpoints, offering rich visual realism without requiring explicit geometry and appearance representation. However,…

Computer Vision and Pattern Recognition · Computer Science 2025-12-11 Hubert Kompanowski , Varun Jampani , Aaryaman Vasishta , Binh-Son Hua

Data imputation and data generation have important applications for many domains, like healthcare and finance, where incomplete or missing data can hinder accurate analysis and decision-making. Diffusion models have emerged as powerful…

Machine Learning · Computer Science 2025-06-10 Mario Villaizán-Vallelado , Matteo Salvatori , Carlos Segura , Ioannis Arapakis

Current SMILES-based diffusion models for molecule generation typically support only unimodal constraint. They inject conditioning signals at the start of the training process and require retraining a new model from scratch whenever the…

Machine Learning · Computer Science 2025-08-21 Yunzhe Zhang , Yifei Wang , Khanh Vinh Nguyen , Pengyu Hong

We propose \textbf{DMV3D}, a novel 3D generation approach that uses a transformer-based 3D large reconstruction model to denoise multi-view diffusion. Our reconstruction model incorporates a triplane NeRF representation and can denoise…

Computer Vision and Pattern Recognition · Computer Science 2023-11-16 Yinghao Xu , Hao Tan , Fujun Luan , Sai Bi , Peng Wang , Jiahao Li , Zifan Shi , Kalyan Sunkavalli , Gordon Wetzstein , Zexiang Xu , Kai Zhang

Diffusion-based generative models represent the current state-of-the-art for image generation. However, standard diffusion models are based on Euclidean geometry and do not translate directly to manifold-valued data. In this work, we…

Machine Learning · Computer Science 2023-12-20 Yesukhei Jagvaral , Francois Lanusse , Rachel Mandelbaum

With the emergence of diffusion models as a frontline generative model, many researchers have proposed molecule generation techniques with conditional diffusion models. However, the unavoidable discreteness of a molecule makes it difficult…

Machine Learning · Computer Science 2025-06-05 Jinho Chang , Jong Chul Ye

Diffusion models, a powerful and universal generative AI technology, have achieved tremendous success in computer vision, audio, reinforcement learning, and computational biology. In these applications, diffusion models provide flexible…

Machine Learning · Computer Science 2024-04-12 Minshuo Chen , Song Mei , Jianqing Fan , Mengdi Wang

A unified diffusion framework for multi-modal generation and understanding has the transformative potential to achieve seamless and controllable image diffusion and other cross-modal tasks. In this paper, we introduce MMGen, a unified…

Computer Vision and Pattern Recognition · Computer Science 2025-03-27 Jiepeng Wang , Zhaoqing Wang , Hao Pan , Yuan Liu , Dongdong Yu , Changhu Wang , Wenping Wang

Diffusion models are important in tissue engineering as they enable an understanding of molecular delivery to cells in tissue constructs. As three-dimensional (3D) tissue constructs become larger, more intricate, and more clinically…

Tissues and Organs · Quantitative Biology 2015-12-22 Richard J. McMurtrey

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…

Machine Learning · Computer Science 2022-03-16 Minkai Xu , Lantao Yu , Yang Song , Chence Shi , Stefano Ermon , Jian Tang