A transferable Boltzmann generator for small-molecule conformers

Published in ELLIS Machine Learning for Molecule Discovery Workshop, 2021

Recommended citation: Viguera Diez, Juan et al. (2021) "A transferable Boltzmann generator for small-molecule conformers." ELLIS ML4Molecules. link

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Here we introduce a transferable generative model for physically realistic conformer ensembles of small molecules. The model is autoregressive and places atoms sequentially using a learned, transferable, and equivariant function implemented using a normalizing flow.

Recommended citation: Viguera Diez, Juan et al. (2021) “A transferable Boltzmann generator for small-molecule conformers.” ELLIS ML4Molecules.