Molecular Property Prediction on ESOL (5-fold cross-validation)
0.563RMSECatBoost
Evaluation Results
| Method | Links | |
|---|---|---|
| CatBoostInput descriptors=RDKit2026.03 | 0.563 | |
| LightBoostInput descriptors=RDKit2026.03 | 0.614 | |
| SCORE-MLPInput descriptors=RDKit, Epochs=150, Optimizer=Adam2026.03 | 0.63 | |
| LassoInput descriptors=RDKit, Feature selection=Top-100 features2026.03 | 0.636 | |
| MLPInput descriptors=RDKit, Epochs=150, Optimizer=Adam2026.03 | 0.642 | |
| Random ForestInput descriptors=RDKit2026.03 | 0.658 | |
| SVRInput descriptors=RDKit2026.03 | 0.673 | |
| XGBoostInput descriptors=RDKit2026.03 | 0.674 | |
| LassoInput descriptors=RDKit, Feature selection=Top-10 features2026.03 | 0.803 |