skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1099077
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Name: Physical Review Letters Journal Volume: 108 Journal Issue: 5; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, and von Lilienfeld, O. Anatole. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. United States: N. p., 2012. Web. doi:10.1103/PhysRevLett.108.058301.
Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, & von Lilienfeld, O. Anatole. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. United States. doi:10.1103/PhysRevLett.108.058301.
Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, and von Lilienfeld, O. Anatole. Tue . "Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning". United States. doi:10.1103/PhysRevLett.108.058301.
@article{osti_1099077,
title = {Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning},
author = {Rupp, Matthias and Tkatchenko, Alexandre and Müller, Klaus-Robert and von Lilienfeld, O. Anatole},
abstractNote = {},
doi = {10.1103/PhysRevLett.108.058301},
journal = {Physical Review Letters},
number = 5,
volume = 108,
place = {United States},
year = {2012},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevLett.108.058301

Citation Metrics:
Cited by: 174 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965