Nature Communications (May 2021)

Masked graph modeling for molecule generation

  • Omar Mahmood,
  • Elman Mansimov,
  • Richard Bonneau,
  • Kyunghyun Cho

DOI
https://doi.org/10.1038/s41467-021-23415-2
Journal volume & issue
Vol. 12, no. 1
pp. 1 – 12

Abstract

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Generating new sensible molecular structures is a key problem in computer aided drug discovery. Here the authors propose a graph-based molecular generative model that outperforms previously proposed graph-based generative models of molecules and performs comparably to several SMILES-based models.