Machine learning of accurate energy-conserving molecular force fields

Stefan Chmiela

Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.
Alexandre Tkatchenko

Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
Huziel E. Sauceda

Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany.
Igor Poltavsky

Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg.
Kristof T. Schütt

Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.
Klaus-Robert Müller

Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.

書誌事項

DOI

<jats:p>The law of energy conservation is used to develop an efficient machine learning approach to construct accurate force fields.</jats:p>

Science Advances

Science Advances 3 (5), e1603015-, 2017-05-05

American Association for the Advancement of Science (AAAS)