CUED Publications database

Machine learning in chemical reaction space

Stocker, S and Csányi, G and Reuter, K and Margraf, JT (2020) Machine learning in chemical reaction space. Nature Communications, 11.

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© 2020, The Author(s). Chemical compound space refers to the vast set of all possible chemical compounds, estimated to contain 1060 molecules. While intractable as a whole, modern machine learning (ML) is increasingly capable of accurately predicting molecular properties in important subsets. Here, we therefore engage in the ML-driven study of even larger reaction space. Central to chemistry as a science of transformations, this space contains all possible chemical reactions. As an important basis for ‘reactive’ ML, we establish a first-principles database (Rad-6) containing closed and open-shell organic molecules, along with an associated database of chemical reaction energies (Rad-6-RE). We show that the special topology of reaction spaces, with central hub molecules involved in multiple reactions, requires a modification of existing compound space ML-concepts. Showcased by the application to methane combustion, we demonstrate that the learned reaction energies offer a non-empirical route to rationally extract reduced reaction networks for detailed microkinetic analyses.

Item Type: Article
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 07 Nov 2020 00:19
Last Modified: 18 Feb 2021 15:51
DOI: 10.1038/s41467-020-19267-x