In this study, we employ a data-driven in silico approach to investigate liquid organic hydrogen carriers that provide an excellent media for the storage and transportation of pure hydrogen. We conduct a highthroughput screening study to identify lead molecular catalysts for extracting hydrogen pairs from N-ethyl car-bazole. Our methodology serves as a rapid and efficient scheme to assess the thermochemical properties of catalysts, as well as to reveal structure-property relationships that are crucial to establish rational design principles.