The six most important features for each descriptor are illustrated in Figure (a)-(d). A higher feature score indicates a greater influence on the prediction of the target variable. Within the DFT feature space, the volume of the DFToptimized structure and the solvation energy exert the most significant effects on model predictions. Compared to the other 204 chemical attributes calculated by the RDKit package, log P shows a high correlation with the target variable. In D 3 , the post-evaluated V α exhibits the most substantial impact on the descriptors.