Ab initio machine learning of phase space averages

Jan Weinreich, Dominik Lemm, Guido Falk Von Rudorff, O. Anatole von Lilienfeld (Corresponding author)

Publications: Contribution to journalArticlePeer Reviewed

Original languageEnglish
Article number024303
Number of pages12
JournalJournal of Chemical Physics
Volume157
Issue number2
DOIs
Publication statusPublished - 14 Jul 2022

Austrian Fields of Science 2012

  • 102019 Machine learning
  • 103006 Chemical physics

Keywords

  • SOLVATION FREE-ENERGIES
  • ZETA VALENCE QUALITY
  • MOLECULAR-DYNAMICS
  • QUANTUM-CHEMISTRY
  • FORCE-FIELD
  • BASIS-SETS
  • PURPOSE MACHINE
  • COSMO-RS
  • PROTEIN
  • EFFICIENT

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