Equivariant score-based generative diffusion framework for 3D molecules

Abstract Background Molecular biology is crucial for drug discovery, protein design, and human health. Due to the vastness of the drug-like chemical space, depending on biomedical experts to manually design molecules is exceedingly expensive. Utilizing generative methods with deep learning technolog...

Full description

Bibliographic Details

Published in:	BMC Bioinformatics
Main Authors:	Hao Zhang, Yang Liu, Xiaoyan Liu, Cheng Wang, Maozu Guo
Format:	Article
Language:	English
Published:	BMC 2024-05-01
Subjects:	3D molecular generation Score-based diffusion model Partial score functions E(3)-equivariant
Online Access:	https://doi.org/10.1186/s12859-024-05810-w