In order to verify the application potential of these ML-based models in practice, the models were used to predict the Tg and Td of 50 new molecules. These 50 molecules were designed to have donor-acceptor (D-A) and donor-acceptor-donor (D-A-D) type structures. D-A and D-A-D structures are particularly important types in OLED materials and are also convenient for subsequent synthesis studies. Table shows their chemical structures and predicted Tg and Td values of these designed compounds.