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. 2026 Feb 6;11(6):9067–9075. doi: 10.1021/acsomega.5c07081

1. Comparison of Test Performance Metrics for Four Trained ML Models Calculated for 400 Test Ligands in the First Data Split .

Model RMSE (kcal/mol) Pearson’s R Spearman’s ρ
Linear Regression 1.27 ±0.08 0.60 ± 0.04 0.64 ± 0.03
Random Forest 1.03 ± 0.06 0.75 ± 0.02 0.76 ± 0.02
XGBoost 1.01 ± 0.05 0.77 ± 0.02 0.78 ± 0.02
GraphConv 1.03 ± 0.05 0.75 ± 0.03 0.75 ± 0.03
a

The standard errors were estimated using bootstrapping with 1000 samples drawn with replacement.