Mining the C-C Cross-Coupling Genome using Machine Learning

Boodsarin Sawatlon, Alberto Fabrizio, Benjamin Meyer, Stefan N. Heinen, Matthew D. Wodrich, O. Anatole Von Lilienfeld & Clémence Corminboeuf
Applications of machine-learning (ML) techniques to the study of catalytic processes have begun to appear in the literature with increasing frequency. The computational speed up provided by ML allows the properties and energetics of thousands of prospective catalysts to be rapidly assessed. These results, once compiled into a database containing different properties, can be mined with the goal of establishing relationships between the intrinsic chemical properties of different catalysts and their overall catalytic performance. Previously,...
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