Polymer-Solvent Interaction Prediction on PolySolv (10-fold cross-validation)
0.93R2 Score (χ)TabPFN-RDKit2d
Evaluation Results
| Method | Links | |
|---|---|---|
| TabPFN-RDKit2dBase Model=TabPFN, Descriptors=RDKit2d2026.04 | 0.93 | |
| TabICL-RDKit2dBase Model=TabICL, Descriptors=RDKit2d2026.04 | 0.93 | |
| D-MPNN-TC2026.04 | 0.93 | |
| TabPFNFeatures=RDKit2d2026.04 | 0.93 | |
| TabICLFeatures=RDKit2d2026.04 | 0.93 | |
| D-MPNN-TC2026.04 | 0.93 | |
| CatBoost-MordredBase Model=CatBoost, Descriptors=Mordred2026.04 | 0.9 | |
| CatBoost-RDKit2dBase Model=CatBoost, Descriptors=RDKit2d2026.04 | 0.9 | |
| CatBoostFeatures=RDKit2d2026.04 | 0.9 | |
| CatBoostFeatures=Mordred2026.04 | 0.9 | |
| TabPFN-MordredBase Model=TabPFN, Descriptors=Mordred2026.04 | 0.88 | |
| CatBoost-CheMeleonFPBase Model=CatBoost, Descriptors=CheMeleonFP2026.04 | 0.88 | |
| TabPFN-MorganBase Model=TabPFN, Descriptors=Morgan2026.04 | 0.88 | |
| XGBoost-RDKit2dBase Model=XGBoost, Descriptors=RDKit2d2026.04 | 0.88 | |
| TabPFNFeatures=Morgan2026.04 | 0.88 | |
| TabPFNFeatures=Mordred2026.04 | 0.88 | |
| CatBoostFeatures=CheMeleonFP2026.04 | 0.88 | |
| XGBoostFeatures=RDKit2d2026.04 | 0.88 | |
| TabICL-MorganBase Model=TabICL, Descriptors=Morgan2026.04 | 0.87 | |
| XGBoost-MordredBase Model=XGBoost, Descriptors=Mordred2026.04 | 0.87 | |
| TabICLFeatures=Morgan2026.04 | 0.87 | |
| XGBoostFeatures=Mordred2026.04 | 0.87 | |
| RF-RDKit2dBase Model=RF, Descriptors=RDKit2d2026.04 | 0.85 | |
| RFFeatures=RDKit2d2026.04 | 0.85 | |
| CheMeleon2026.04 | 0.83 | |
| CheMeleon2026.04 | 0.83 | |
| TabICL-MordredBase Model=TabICL, Descriptors=Mordred2026.04 | 0.82 | |
| RF-MordredBase Model=RF, Descriptors=Mordred2026.04 | 0.82 | |
| RFFeatures=Mordred2026.04 | 0.82 | |
| TabICLFeatures=Mordred2026.04 | 0.82 | |
| TabPFN-CheMeleonFPBase Model=TabPFN, Descriptors=CheMeleonFP2026.04 | 0.81 | |
| TabPFNFeatures=CheMeleonFP2026.04 | 0.81 | |
| XGBoost-CheMeleonFPBase Model=XGBoost, Descriptors=CheMeleonFP2026.04 | 0.8 | |
| XGBoostFeatures=CheMeleonFP2026.04 | 0.8 | |
| CatBoost-MorganBase Model=CatBoost, Descriptors=Morgan2026.04 | 0.79 | |
| RF-MorganBase Model=RF, Descriptors=Morgan2026.04 | 0.79 | |
| CatBoostFeatures=Morgan2026.04 | 0.79 | |
| RFFeatures=Morgan2026.04 | 0.79 | |
| XGBoost-MorganBase Model=XGBoost, Descriptors=Morgan2026.04 | 0.77 | |
| XGBoostFeatures=Morgan2026.04 | 0.77 | |
| RF-CheMeleonFPBase Model=RF, Descriptors=CheMeleonFP2026.04 | 0.74 | |
| RFFeatures=CheMeleonFP2026.04 | 0.74 | |
| Chemprop GNN2026.04 | 0.72 | |
| Chemprop GNN2026.04 | 0.72 | |
| TabICL-CheMeleonFPBase Model=TabICL, Descriptors=CheMeleonFP2026.04 | 0.71 | |
| TabICLFeatures=CheMeleonFP2026.04 | 0.71 |