The obtained Tg and Td prediction models based on the LightGBM algorithm were further tested in out-of-sample predictions. Two representative applications are shown herein. and Table in supporting information for details). Furthermore, these compounds were not included in the original dataset. A plot of the predicted Tg and Td values vs. the experimental Tg and Td values is shown in Fig. . The R 2 , MAE, and RMSE of the Tg predictions are 0.89, 8.81 K, and 11.15 K, respectively. The R 2 , MAE, and RMSE of the Td predictions are 0.82, 14.95 K, and 20.00 K, respectively. These results show that our models can accurately predict the Tg and Td of out-of-sample OLED compounds. However, one compound demonstrated a very large Td prediction error (3CzCNPyz, with an error of 75.00 K).