The models were trained using different feature spaces (see Table ). For simplicity, we used D 1 -D 5 to denote the descriptors. Among these, D 2 , comprising structure-derived chemical attributes, exhibited the best performance. D 1 , D 3 , and D 4 performed comparably well. Additionally, when comparing ECFP with w-ECFP, we observed that the modification to the fingerprint significantly enhanced model performance.