Web: http://arxiv.org/abs/2203.17003

June 17, 2022, 1:12 a.m. | Emiel Hoogeboom, Victor Garcia Satorras, Clément Vignac, Max Welling

stat.ML updates on arXiv.org arxiv.org

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 …

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