Catalyst deep neural networks (Cat-DNNs) in singlet fission property prediction

Abstract

Many current deep neural network (DNN) models only focus on straightforward optimization over the given database. However, most numerical fitting procedures depart from physical laws. By introducing the concept of “catalysis” from physical chemistry, we propose that the physical correlations among molecular properties could spontaneously act as a catalyst in the DNNs, which increases the accuracy, and more importantly, guides the DNNs in the right way. These Catalysis-DNNs (Cat-DNNs) could precisely predict both the ground and excited-state properties, especially the molecules’ screening with singlet fission character. We show that traditional machine learning metrics are not suitable for evaluating model accuracy in physical–chemical tasks and issue new physical errors. We believe that the agile transfer of fundamental physics or chemistry domain knowledge, like the catalyst, could significantly benefit both the architecture and application of artificial intelligence technology in the future.