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Research ArticlePHYSICS
Machine learning unifies the modeling of materials and molecules
- View ORCID ProfileAlbert P. Bartók1,
- View ORCID ProfileSandip De2,3,
- Carl Poelking4,
- Noam Bernstein5,
- View ORCID ProfileJames R. Kermode6,
- View ORCID ProfileGábor Csányi7 and
- View ORCID ProfileMichele Ceriotti2,3,*
- 1Scientific Computing Department, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Oxfordshire OX11 0QX, UK.
- 2National Center for Computational Design and Discovery of Novel Materials (MARVEL), Lausanne, Switzerland.
- 3Laboratory of Computational Science and Modelling, Institute of Materials, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
- 4Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK.
- 5Center for Materials Physics and Technology, U.S. Naval Research Laboratory, Washington, DC 20375, USA.
- 6Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, UK.
- 7Engineering Laboratory, University of Cambridge, Cambridge, UK.
- ↵*Corresponding author. Email: michele.ceriotti{at}epfl.ch.
See allHide authors and affiliations
Science Advances 13 Dec 2017:
Vol. 3, no. 12, e1701816
DOI: 10.1126/sciadv.1701816
Vol. 3, no. 12, e1701816
DOI: 10.1126/sciadv.1701816
Albert P. Bartók
1Scientific Computing Department, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Oxfordshire OX11 0QX, UK.
Sandip De
2National Center for Computational Design and Discovery of Novel Materials (MARVEL), Lausanne, Switzerland.
3Laboratory of Computational Science and Modelling, Institute of Materials, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
Carl Poelking
4Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK.
Noam Bernstein
5Center for Materials Physics and Technology, U.S. Naval Research Laboratory, Washington, DC 20375, USA.
James R. Kermode
6Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, UK.
Gábor Csányi
7Engineering Laboratory, University of Cambridge, Cambridge, UK.
Michele Ceriotti
2National Center for Computational Design and Discovery of Novel Materials (MARVEL), Lausanne, Switzerland.
3Laboratory of Computational Science and Modelling, Institute of Materials, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
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