Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems-Reference-Cited by-同舟云学术

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

Published:2021-07-07 Issue:16 Volume:121 Page:9816-9872
ISSN:0009-2665
Container-title:Chemical Reviews
language:en
Short-container-title:Chem. Rev.

Author:

Keith John A.¹^ORCID,Vassilev-Galindo Valentin²^ORCID,Cheng Bingqing³^ORCID,Chmiela Stefan⁴,Gastegger Michael⁴,Müller Klaus-Robert⁵⁶⁷⁸^ORCID,Tkatchenko Alexandre²^ORCID

Affiliation:

1. Department of Chemical and Petroleum Engineering Swanson School of Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States

2. Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg

3. Accelerate Programme for Scientific Discovery, Department of Computer Science and Technology, 15 J. J. Thomson Avenue, Cambridge CB3 0FD, United Kingdom

4. Department of Software Engineering and Theoretical Computer Science, Technische Universität Berlin, 10587, Berlin, Germany

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

6. Department of Artificial Intelligence, Korea University, Anam-dong, Seongbuk-gu, Seoul, 02841, Korea;

7. Max-Planck-Institut für Informatik, 66123 Saarbrücken, Germany

8. Google Research, Brain Team, 10117 Berlin, Germany

Funder

Bundesministerium f??r Bildung und Forschung

Schweizerischer Nationalfonds zur F??rderung der Wissenschaftlichen Forschung

Fonds National de la Recherche Luxembourg

Deutsche Forschungsgemeinschaft

Institute for Information and Communications Technology Promotion

Division of Chemical, Bioengineering, Environmental, and Transport Systems