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  4. Equivariant Diffusion for Molecule Generation in 3D
 
conference paper

Equivariant Diffusion for Molecule Generation in 3D

Hoogeboom, Emiel
•
Satorras, Victor Garcia
•
Vignac, Clement  
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January 1, 2022
International Conference On Machine Learning, Vol 162
38th International Conference on Machine Learning (ICML)

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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Type
conference paper
Web of Science ID

WOS:000922378803045

Author(s)
Hoogeboom, Emiel
Satorras, Victor Garcia
Vignac, Clement  
Welling, Max
Date Issued

2022-01-01

Publisher

JMLR-JOURNAL MACHINE LEARNING RESEARCH

Publisher place

San Diego

Published in
International Conference On Machine Learning, Vol 162
Series title/Series vol.

Proceedings of Machine Learning Research

Subjects

Computer Science, Artificial Intelligence

•

Computer Science

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LTS4  
Event nameEvent placeEvent date
38th International Conference on Machine Learning (ICML)

Baltimore, MD

Jul 17-23, 2022

Available on Infoscience
March 27, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/196459
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