Next, we examine the performance of Uni-Mol on the constructed Ir(III) complexes pool. on test set are achieved, while the prediction on PLQY is less satisfactory. This is aroused from the fact that the former three are pure electronic structure properties that only depend on electronic structure calculation, while PLQY is obtained by calculating the radiative and nonradiative decay rate constants via rate formalism. These two quantities are closely related to both electronic structure and photophysical properties of the light-emitting state and are intrinsically difficult to be accurately computed and predicted. That being said, the MAE and R for PLQY are 9.4% and 0.87, respectively, which are still acceptable for high throughput screening.