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Quantum-Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-hydrogen Atoms.
Dandu, Naveen; Ward, Logan; Assary, Rajeev S; Redfern, Paul C; Narayanan, Badri; Foster, Ian T; Curtiss, Larry A.
Affiliation
  • Dandu N; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Ward L; Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Assary RS; Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Redfern PC; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Narayanan B; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Foster IT; Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Curtiss LA; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
J Phys Chem A ; 124(28): 5804-5811, 2020 Jul 16.
Article in En | MEDLINE | ID: mdl-32539388
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Full text: 1 Database: MEDLINE Type of study: Prognostic_studies / Risk_factors_studies Language: En Year: 2020 Type: Article
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Full text: 1 Database: MEDLINE Type of study: Prognostic_studies / Risk_factors_studies Language: En Year: 2020 Type: Article