Table 2 Performance metrics of the base models on the test and train dataset with optimized hyperparameters
From: Integrating QSAR modelling with reinforcement learning for Syk inhibitor discovery
Models | Train dataset | Test dataset | ||
|---|---|---|---|---|
MSE CV | Q2 | MSE | R2 | |
HistGradientBoosting | 0.38 ± 0.04 | 0.70 ± 0.03 | 0.37 | 0.71 |
RandomForestRegressor | 0.38 ± 0.04 | 0.69 ± 0.03 | 0.35 | 0.73 |
SupportVectorRegression | 0.34 ± 0.03 | 0.72 ± 0.03 | 0.36 | 0.72 |
eXtremeGradientBoosting | 0.32 ± 0.05 | 0.74 ± 0.04 | 0.32 | 0.75 |
StackingRegressor | 0.33 ± 0.02 | 0.74 ± 0.02 | 0.27 | 0.78 |