Machine learning for molecular and materials science.

Butler, Keith T; Davies, Daniel W; Cartwright, Hugh; Isayev, Olexandr; Walsh, Aron · Nature · 2018

review · Level V

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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.