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Machine learning meets volcano plots: computational discovery of cross-coupling catalysts

The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate for C–C cross-coupling reactions. In turn, t...

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Detalles Bibliográficos
Autores principales:	Meyer, Benjamin, Sawatlon, Boodsarin, Heinen, Stefan, von Lilienfeld, O. Anatole, Corminboeuf, Clémence
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6137445/ https://www.ncbi.nlm.nih.gov/pubmed/30310627 http://dx.doi.org/10.1039/c8sc01949e

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