2022
ICML
ICML 2022
Equivariant Diffusion for Molecule Generation in 3D
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 the efficiency at training time.
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Interdisciplinary Bridge
— Computer Vision and Deep Learning and Machine Learning
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Keyword Pioneer
— e(3) symmetry
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Hot Topic Early Bird
— 3d generation
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Cross-Pollinator
— Artificial Intelligence, Computer Science, Computer Vision, Data Science & Analytics, Deep Learning, Healthcare & Medicine, Interdisciplinary, Knowledge & Reasoning, Machine Learning, Mathematics & Optimization, Natural Language Processing, Reinforcement Learning, Robotics, Security & Privacy, Speech & Audio