Machine learning for molecular and materials science

Keith T. Butler, Daniel W. Davies, Hugh Cartwright, Olexandr Isayev () and Aron Walsh ()
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Keith T. Butler: Rutherford Appleton Laboratory, Harwell Campus
Daniel W. Davies: University of Bath
Hugh Cartwright: Oxford University
Olexandr Isayev: University of North Carolina at Chapel Hill
Aron Walsh: Yonsei University

Nature, 2018, vol. 559, issue 7715, 547-555

Abstract: Abstract Here we summarize recent progress in machine learning for the chemical sciences. We outline machine-learning techniques that are suitable for addressing research questions in this domain, as well as future directions for the field. We envisage a future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence.

Date: 2018
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DOI: 10.1038/s41586-018-0337-2

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