Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
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- John A. Keith
- Department of Chemical and Petroleum Engineering Swanson School of Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States
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- Valentin Vassilev-Galindo
- Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg
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- Bingqing Cheng
- Accelerate Programme for Scientific Discovery, Department of Computer Science and Technology, 15 J. J. Thomson Avenue, Cambridge CB3 0FD, United Kingdom
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- Stefan Chmiela
- Department of Software Engineering and Theoretical Computer Science, Technische Universität Berlin, 10587, Berlin, Germany
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- Michael Gastegger
- Department of Software Engineering and Theoretical Computer Science, Technische Universität Berlin, 10587, Berlin, Germany
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- Klaus-Robert Müller
- Machine Learning Group, Technische Universität Berlin, 10587, Berlin, Germany
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- Alexandre Tkatchenko
- Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg
収録刊行物
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- Chemical Reviews
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Chemical Reviews 121 (16), 9816-9872, 2021-07-07
American Chemical Society (ACS)