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Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited…

Machine Learning · Computer Science 2023-11-27 Tuan Le , Julian Cremer , Frank Noé , Djork-Arné Clevert , Kristof Schütt

Generative models have achieved impressive results in many domains including image and text generation. In the natural sciences, generative models have led to rapid progress in automated drug discovery. Many of the current methods focus on…

Machine Learning · Computer Science 2019-09-04 Jordan Hoffmann , Louis Maestrati , Yoshihide Sawada , Jian Tang , Jean Michel Sellier , Yoshua Bengio

This paper introduces Multi-Garment Customized Model Generation, a unified framework based on Latent Diffusion Models (LDMs) aimed at addressing the unexplored task of synthesizing images with free combinations of multiple pieces of…

Computer Vision and Pattern Recognition · Computer Science 2024-08-12 Yichen Liu , Penghui Du , Yi Liu Quanwei Zhang

Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing methods often optimize these constraints in isolation, failing to…

Machine Learning · Computer Science 2026-04-14 Yanting Li , Zhuoyang Jiang , Enyan Dai , Lei Wang , Wen-Cai Ye , Li Liu

Recent advances in 3D generation have improved the fidelity and geometric details of synthesized 3D assets. However, due to the inherent ambiguity of single-view observations and the lack of robust global structural priors caused by limited…

Computer Vision and Pattern Recognition · Computer Science 2026-03-25 Wenyue Chen , Wenjue Chen , Peng Li , Qinghe Wang , Xu Jia , Heliang Zheng , Rongfei Jia , Yuan Liu , Ronggang Wang

Text-driven human motion generation is a multimodal task that synthesizes human motion sequences conditioned on natural language. It requires the model to satisfy textual descriptions under varying conditional inputs, while generating…

Computer Vision and Pattern Recognition · Computer Science 2024-10-01 Xingyu Chen

Generative models have achieved success in producing semantically plausible 2D images, but it remains challenging in 3D generation due to the absence of spatial geometry constraints. Typically, existing methods utilize geometric features as…

Computer Vision and Pattern Recognition · Computer Science 2026-03-09 Haonan Wang , Hanyu Zhou , Haoyue Liu , Tao Gu , Luxin Yan

Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow…

Machine Learning · Computer Science 2024-04-23 Can Xu , Haosen Wang , Weigang Wang , Pengfei Zheng , Hongyang Chen

Generative models for molecules based on sequential line notation (e.g. SMILES) or graph representation have attracted an increasing interest in the field of structure-based drug design, but they struggle to capture important 3D spatial…

Machine Learning · Computer Science 2023-12-12 Wei Feng , Lvwei Wang , Zaiyun Lin , Yanhao Zhu , Han Wang , Jianqiang Dong , Rong Bai , Huting Wang , Jielong Zhou , Wei Peng , Bo Huang , Wenbiao Zhou

Text-guided image generation has progressed rapidly in recent years, inspiring major breakthroughs in text-guided shape generation. Recently, it has been shown that using score distillation, one can successfully text-guide a NeRF model to…

Computer Vision and Pattern Recognition · Computer Science 2022-11-15 Gal Metzer , Elad Richardson , Or Patashnik , Raja Giryes , Daniel Cohen-Or

Diffusion models (DMs) excel in photo-realistic image synthesis, but their adaptation to LiDAR scene generation poses a substantial hurdle. This is primarily because DMs operating in the point space struggle to preserve the curve-like…

Computer Vision and Pattern Recognition · Computer Science 2024-04-22 Haoxi Ran , Vitor Guizilini , Yue Wang

Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

Machine Learning · Computer Science 2021-07-29 Jianwen Chen , Shuangjia Zheng , Ying Song , Jiahua Rao , Yuedong Yang

Human organs constantly undergo anatomical changes due to a complex mix of short-term (e.g., heartbeat) and long-term (e.g., aging) factors. Evidently, prior knowledge of these factors will be beneficial when modeling their future state,…

Computer Vision and Pattern Recognition · Computer Science 2023-06-19 Jee Seok Yoon , Chenghao Zhang , Heung-Il Suk , Jia Guo , Xiaoxiao Li

Most real-world networks are noisy and incomplete samples from an unknown target distribution. Refining them by correcting corruptions or inferring unobserved regions typically improves downstream performance. Inspired by the impressive…

Diffusion models have become a new generative paradigm for text generation. Considering the discrete categorical nature of text, in this paper, we propose GlyphDiffusion, a novel diffusion approach for text generation via text-guided image…

Computation and Language · Computer Science 2023-05-09 Junyi Li , Wayne Xin Zhao , Jian-Yun Nie , Ji-Rong Wen

Drug discovery is a complex process that involves multiple stages and tasks. However, existing molecular generative models can only tackle some of these tasks. We present Generalist Molecular generative model (GenMol), a versatile framework…

Machine Learning · Computer Science 2025-07-24 Seul Lee , Karsten Kreis , Srimukh Prasad Veccham , Meng Liu , Danny Reidenbach , Yuxing Peng , Saee Paliwal , Weili Nie , Arash Vahdat

We study a challenging task, conditional human motion generation, which produces plausible human motion sequences according to various conditional inputs, such as action classes or textual descriptors. Since human motions are highly diverse…

Computer Vision and Pattern Recognition · Computer Science 2023-05-22 Xin Chen , Biao Jiang , Wen Liu , Zilong Huang , Bin Fu , Tao Chen , Jingyi Yu , Gang Yu

Deep generative models are rapidly advancing structure-based drug design, offering substantial promise for generating small molecule ligands that bind to specific protein targets. However, most current approaches assume a rigid protein…

Biomolecules · Quantitative Biology 2025-11-19 Xinzhe Zheng , Shiyu Jiang , Gustavo Seabra , Chenglong Li , Yanjun Li

Synthesizing novel 3D models that resemble the input example has long been pursued by graphics artists and machine learning researchers. In this paper, we present Sin3DM, a diffusion model that learns the internal patch distribution from a…

Computer Vision and Pattern Recognition · Computer Science 2024-02-22 Rundi Wu , Ruoshi Liu , Carl Vondrick , Changxi Zheng

Recent advances in generative medical models are constrained by modality-specific scenarios that hinder the integration of complementary evidence from imaging, pathology, and clinical notes. This fragmentation limits their evolution into…

Computer Vision and Pattern Recognition · Computer Science 2025-10-08 Jiawei Mao , Yuhan Wang , Lifeng Chen , Can Zhao , Yucheng Tang , Dong Yang , Liangqiong Qu , Daguang Xu , Yuyin Zhou