Figure ) illustrates the 2D scatter plots corresponding to the SHAP values of the three most important features and activation energies. Our data is clustered into low-, moderate-, and high-range activation barrier energies based on either q C vs. HOMO or q C vs. q N 2 , while it is hard to detect a comparable behavior when using HOMO vs. q N 2. It means that q C is a decision-maker parameter for model prediction, particularly in the cases of backbones A, B, and D.