Genetic Algorithms for the Discovery of Homogeneous Catalysts

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...

Full description

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

Internet

https://www.chimia.ch/chimia/article/view/6223

Similar Items