We set the accuracy score in Figure as the ratio of the MAE of the SOTA model to the MAE of OCNet. Compared to the prediction accuracy of the SOTA model for H-H and L-L transfer integrals. (MAEs: 0.081 eV and R 2 :0.83), our OCNet demonstrates significantly improved performance, achieving a 50% increase in accuracy score. In addition, the performance of OCNet w/o pre-training is inferior to the reported SOTA model (Figure ). For instance, in the prediction of H-H transfer integrals, the MAE for OCNet w/o pre-training is approximately 0.12 eV. These results further highlight the superiority of our bimolecular molecular representations, pre-trained on large-scale datasets, in accurately describing electron or hole transfer tasks.