Machine learning in chemical reaction space

2021. 02. 18. 16:15
Google Meet
Csányi Gábor (Cambridge)

Google Meet link:

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. 

S Stocker, G Csányi, K Reuter, JT Margraf, Nature communications 11 (1), 1-11