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Research ArticleAPPLIED MATHEMATICS
Machine learning of accurate energy-conserving molecular force fields
- Stefan Chmiela1,
- View ORCID ProfileAlexandre Tkatchenko2,3,*,
- View ORCID ProfileHuziel E. Sauceda3,
- Igor Poltavsky2,
- View ORCID ProfileKristof T. Schütt1 and
- Klaus-Robert Müller1,4,5,*
- 1Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.
- 2Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
- 3Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany.
- 4Department of Brain and Cognitive Engineering, Korea University, Anam-dong, Seongbuk-gu, Seoul 136-713, Korea.
- 5Max Planck Institute for Informatics, Stuhlsatzenhausweg, 66123 Saarbrücken, Germany.
- ↵*Corresponding author. Email: alexandre.tkatchenko{at}uni.lu (A.T.); klaus-robert.mueller{at}tu-berlin.de (K.-R.M.)
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Science Advances 05 May 2017:
Vol. 3, no. 5, e1603015
DOI: 10.1126/sciadv.1603015
Vol. 3, no. 5, e1603015
DOI: 10.1126/sciadv.1603015
Stefan Chmiela
1Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.
Alexandre Tkatchenko
2Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
3Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany.
Huziel E. Sauceda
3Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany.
Igor Poltavsky
2Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
Kristof T. Schütt
1Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.
Klaus-Robert Müller
1Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.
4Department of Brain and Cognitive Engineering, Korea University, Anam-dong, Seongbuk-gu, Seoul 136-713, Korea.
5Max Planck Institute for Informatics, Stuhlsatzenhausweg, 66123 Saarbrücken, Germany.
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