Related papers: Equivariant Diffusion for Molecule Generation in 3D

Equivariant Diffusion for Molecule Generation in 3D

URL: http://arxiv.org/abs/2203.17003v1
Date: Thu, 31 Mar 2022 12:52:25 GMT
Title: Equivariant Diffusion for Molecule Generation in 3D
Authors: Emiel Hoogeboom, Victor Garcia Satorras, Cl\'ement Vignac, Max Welling
Abstract summary: This work introduces a diffusion model for molecule computation generation in 3D that is equivariant to Euclidean transformations. Experimentally, the proposed method significantly outperforms previous 3D molecular generative methods regarding the quality of generated samples and efficiency at training time.
Score: 74.289191525633
License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Abstract: This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly operates on both continuous (atom coordinates) and categorical features (atom types). In addition, we provide a probabilistic analysis which admits likelihood computation of molecules using our model. Experimentally, the proposed method significantly outperforms previous 3D molecular generative methods regarding the quality of generated samples and efficiency at training time.

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