Nature Communications (Oct 2020)

Machine learning in chemical reaction space

  • Sina Stocker,
  • Gábor Csányi,
  • Karsten Reuter,
  • Johannes T. Margraf

DOI
https://doi.org/10.1038/s41467-020-19267-x
Journal volume & issue
Vol. 11, no. 1
pp. 1 – 11

Abstract

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Application of machine-learning approaches to exploring chemical reaction networks is challenging due to need of including open-shell reaction intermediates. Here the authors introduce a density functional theory database of closed and open-shell molecules for machine-learning predictions of reaction energies.