@article{Gallarati_van Gerwen_Schoepfer_Laplaza_Corminboeuf_2023, title={Genetic Algorithms for the Discovery of Homogeneous Catalysts}, volume={77}, url={https://www.chimia.ch/chimia/article/view/2023_39}, DOI={10.2533/chimia.2023.39}, abstractNote={<p>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 from which potential catalysts are assembled, and the settings of the genetic algorithm itself. While not exhaustive, this review summarizes the key challenges and characteristics of our own (<em>i.e.</em>, NaviCatGA) and other GAs for the discovery of new catalysts.</p>}, number={1/2}, journal={CHIMIA}, author={Gallarati, Simone and van Gerwen, Puck and Schoepfer, Alexandre A. and Laplaza, Ruben and Corminboeuf, Clemence}, year={2023}, month={Feb.}, pages={39–47} }