Machine Learning, Artificial Intelligence, Geometric Deep Learning, Drug Discovery, Editors Pick.
Yang Song, Chence Shi, Stefano Ermon, Jian Tang. GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation. ICLR 2022. GitHub GeoDiff is the SE(3)-equivariant diffusion model for generating conformers of given molecules. Diffusion is applied to 3D coordinates that gradually get