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Thermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential.

Simon AxelrodEugene ShakhnovichRafael Gómez-Bombarelli
Published in: CoRR (2022)
Keyphrases
  • machine learning
  • virtual screening
  • drug discovery
  • chemical structures
  • decision trees
  • machine learning methods
  • high throughput
  • databases
  • feature selection
  • database
  • learning algorithm
  • data sets
  • pairwise