Yet Another Reaction Prediction v2.0: Advances in Automatic Reaction Prediction and Establishment of Benchmark Systems

Automated reaction prediction has the potential to elucidate complex reaction networks for applications ranging from combustion to materials degradation, but computational cost and inconsistent reaction coverage are still obstacles to exploring deep reaction networks. In our recent study, yet another reaction program (YARP) has been developed to simultaneously reduce the cost and increase the reaction coverage by relatively straightforward modifications of the reaction enumeration, geometry initialization and transition state convergence. Despite of the success of YARP, further improvements are implemented to address the remaining limitations and continually increase the reaction coverage. For instance, a reaction conformational sampling strategy is developed to better locate transition states and a composite double-ended and single-ended searching structure is designed to discover reactions outsides of enumerated ones. On the other hand, the computational cost is controlled by efficient pre-pruning scheme and low cost semi-empirical quantum chemistry level reaction exploration. This elegant combination of ultra-low cost and high reaction coverage creates opportunities to explore more complex reaction networks and build up a quantum chemistry based large-scale reaction database.