Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application

The autonomous exploration of chemical reaction networks with first-principles methods generates vast amounts of data. Especially explorations that explore reaction networks autonomously and without tight constraints run the risk of exploring regions of reaction space that are not of interest. Consequently, the required human time for analysis and computer time for data generation can make these explorations unfeasible. Here, we show how an automated extraction of reaction templates can facilitate the transfer of chemical knowledge from existing data. This process significantly accelerates reaction network explorations and improves cost-effectiveness. The reaction templates allow for a simple steering mechanism in autonomous reaction network explorations, which we exemplify with a polymerization reaction. We discuss definitions of reaction templates and their generation based on molecular graphs. Graph matching and sub-graph searches based on molecular graphs and reaction templates may allow data clustering and new analyses of the generated reaction network.