This Tuesday in the
#GraphML
reading group
@WujieWang
and
@MinkaiX
present their paper "Generative Coarse-Graining of Molecular Conformations"!
Join us on Zoom tomorrow at 11am EST / 3pm UTC here:
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Make sure to join us if you want to learn more about generative GNNs for molecules and GNN applications for molecules in general!
Co-authors:
Chen Cai,
@bkmi13
,
@tesssmidt
, Yusu Wang,
@tangjianpku
, Rafael Gómez-Bombarelli
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@HannesStaerk
@WujieWang
@MinkaiX
Paper TLDR: A novel model is proposed that rigorously embeds the vital probabilistic nature and geometric consistency requirements of the backmapping transformation into an invariant latent space and decodes them back to FG geometries via equivariant convolutions.
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