Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 59, Issue 43, Pages 18860-18865Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202008366
Keywords
computer chemistry; machine learning; synthesis design
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During the last decade, modern machine learning has found its way into synthetic chemistry. Some long-standing challenges, such as computer-aided synthesis planning (CASP), have been successfully addressed, while other issues have barely been touched. This Viewpoint poses the question of whether current trends can persist in the long term and identifies factors that may lead to an (un)productive development. Thereby, specific risks of molecular machine learning (MML) are discussed. Furthermore, possible sustainable developments are suggested, such as explainable artificial intelligence (exAI) for synthetic chemistry. This Viewpoint will illuminate chances for possible newcomers and aims to guide the community into a discussion about current as well as future trends.
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