Reinforcement learning methods, coupled with quantum chemistry, discover a diverse set of organic singlet fission and triplet–triplet annihilation candidates.

Our work features an ontology-supported framework for developing a qualitative simulator for explaining the behaviors of selected sample of organic chemistry reactions. The design of the simulator uses Qualitative Reasoning (QR), and in particular, Qualitative Process Theory (QPT) for constructing qualitative models and the simulation of basic steps in the chemical reactions such as creating an...