Figure 4.

Performance of XGBoost model in predictions of detonation and stability properties of HEDMs as well as experimental validation

(A–J) (A) Predicted values of Q_max, error metrics, and experimental validation. (B) Distribution of Q_max residuals between XGBoost prediction and DFT calculation. (C) Predicted values of D, error metrics, and experimental validation. (D) Distribution of D residuals between XGBoost prediction and DFT calculation. (E) Predicted values of p_C-J, error metrics, and experimental validation. (F) Distribution of p_C-J residuals between XGBoost prediction and DFT calculation. (G) Predicted values of T_d and their error metrics. (H) Distribution of residuals between XGBoost prediction and experimental measurement. (I) Predicted values of LE and their error metrics. (J) Distribution of residuals between XGBoost prediction and DFT calculation. Solid spheres of experimental data are for the densely pressed samples with ρ ≥ 95% ρ_max, and the open circles are for those compounds with ρ < 95% ρ_max. Residuals of all XGBoost predictions are shown in Figure S1.