Machine learning unifies the modeling of materials and molecules

Albert P. Bartók; Sandip De; Carl Poelking; Noam Bernstein; James R. Kermode; Gábor Csányi; Michele Ceriotti

doi:10.1126/sciadv.1701816

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.

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Science Advances 13 Dec 2017:
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.

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ORCID record for Albert P. Bartók

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.

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Carl Poelking

4Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK.

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Noam Bernstein

5Center for Materials Physics and Technology, U.S. Naval Research Laboratory, Washington, DC 20375, USA.

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James R. Kermode

6Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, UK.

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Gábor Csányi

7Engineering Laboratory, University of Cambridge, Cambridge, UK.

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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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ORCID record for Michele Ceriotti
For correspondence: michele.ceriotti@epfl.ch

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