Table 1 Twelve case studies.

E_f (eV/atom)

R₁

3483 Cal. points

P_c = 0.877, MAE = 0.221, RMSE = 0.341, RMSE/S.D. = 0.482

¹⁶

E_g (eV)

R₂

3895 Exp points

P_c = 0.933, MAE = 0.347, RMSE = 0.522, RMSE/S.D. = 0.360

⁶⁸

B_ASR (cm⁻¹)

R₃

1515 Cal. points

P_c = 0.878, MAE = 2.278, RMSE = 4.381, RMSE/S.D. = 0.482

⁶⁹

ε_poly

R₄

1028 Cal. points

P_c = 0.675, MAE = 3.265, RMSE = 4.745, RMSE/S.D. = 0.765

⁷⁰

K (GPa)

R₅

373 Cal. points

P_c = 0.895, MAE = 15.853, RMSE = 21.248, RMSE/S.D. = 0.433

¹⁶

E_a (eV)

R₆

1109 Cal. points

P_c = 0.803, MAE = 0.402, RMSE = 0.604, RMSE/S.D. = 0.596

⁷¹

κ (W m⁻¹ K⁻¹)

R₇

128 Exp. points

P_c = 0.829, MAE = 0.293, RMSE = 0.465, RMSE/S.D. = 0.578

⁷²

SHG responses (pm V⁻¹)

R₈

291 Cal. points

P_c = 0.854, MAE = 0.963, RMSE = 1.524, RMSE/S.D. = 0.550

⁷³

Metal/Semiconductor

C₁

6353 Exp. points

Precision = 0.93, recall = 0.93, F1-score = 0.93, AUC = 0.93

⁶⁸

Ferro/Non-ferro

C₂

1028 Cal. points

Precision = 0.87, recall = 0.87, F1-score = 0.87, AUC = 0.87

⁷⁰

Strong/Weak ΔE

C₃

65 Cal. points

Precision = 0.85, recall = 0.85, F1-score = 0.85, AUC = 0.85

⁶⁶

FM/AFM

C₄

220 Cal. points

Precision = 0.82, recall = 0.80, F1-score = 0.80, AUC = 0.80

¹⁸