fig5

Figure 5. Mechanistic interpretability analysis of the baseline XGBoost model. (A) SHAP summary plot and (B) feature importance ranking derived from the standard XGBoost algorithm; (C) SHAP dependence plot for the top-ranked feature. XGBoost: eXtreme Gradient Boosting; SHAP: SHapley Additive exPlanations; VEC: valence electron concentration.