Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks

• DOI: 10.1021/acs.jctc.2c00193
• Publication Date: 2022-08-04T19:09:19Z
• Authors: Jan P. Unsleber; Stephanie A. Grimmel; Markus Reiher
• Keywords: Chemical space; Retrosynthetic analysis

Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-source, extensible framework for mechanisms based on the first principles quantum mechanics. It is intended facilitate network diverse problems with a wide range goals such as mechanism elucidation, path optimization, retrosynthetic validation, reagent microkinetic modeling. The stringent first-principles basis all algorithms key general applicability that avoids any restrictions specific systems. Such agile requires multiple specialized software components which three modules this work. module, Chemoton,drives exploration networks. For itself, introduce two new elementary-step searches are Newton trajectories. performance these assessed variety reactions characterized broad diversity terms bonding patterns elements. We reproduce significantly extend what known about provide resulting data be used starting point further future reference.