Genetic Algorithms for the Discovery of Homogeneous Catalysts

In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to optimize, the library of molecular fragments...

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Bibliographic Details
Published in:	CHIMIA
Main Authors:	Simone Gallarati, Puck van Gerwen, Alexandre A. Schoepfer, Ruben Laplaza, Clemence Corminboeuf
Format:	Article
Language:	German
Published:	Swiss Chemical Society 2023-02-01
Subjects:	Catalysis Discovery Homogeneous Machine learning
Online Access:	https://www.chimia.ch/chimia/article/view/6223

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