Chemical Property Prediction on Fuels (10-fold cross-val)
5.97RMSETabPFN
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| TabPFNFeatures=Mordred, Cross-validation protocol=10-fold2026.04 | 5.97 | — | — | — | |
| TabICLFeatures=Mordred, Cross-validation protocol=10-fold2026.04 | 6.59 | — | — | — | |
| TabICLFeatures=RDKit2d, Cross-validation protocol=10-fold2026.04 | 6.81 | — | — | — | |
| TabICLFeatures=Mordred, Cross-validation protocol=10-fold2026.04 | 7.2 | — | — | — | |
| CheMeleonCross-validation protocol=10-fold2026.04 | 7.35 | — | — | — | |
| TabPFNFeatures=Mordred, Cross-validation protocol=10-fold2026.04 | 7.35 | — | — | — | |
| TabPFNFeatures=RDKit2d, Cross-validation protocol=10-fold2026.04 | 7.39 | — | — | — | |
| GNN STLCross-validation protocol=10-fold2026.04 | 7.51 | — | — | — | |
| GNN MTL-TrainCross-validation protocol=10-fold2026.04 | 7.52 | — | — | — | |
| TabICLFeatures=RDKit2d, Cross-validation protocol=10-fold2026.04 | 7.67 | — | — | — | |
| TabPFNFeatures=RDKit2d, Cross-validation protocol=10-fold2026.04 | 7.88 | — | — | — | |
| CheMeleonCross-validation protocol=10-fold2026.04 | 7.94 | — | — | — | |
| TabPFNFeatures=CheMeleonFP, Cross-validation protocol=10-fold2026.04 | 8.01 | — | — | — | |
| CatBoostFeatures=Mordred, Cross-validation protocol=10-fold2026.04 | 8.12 | — | — | — | |
| TabPFNFeatures=CheMeleonFP, Cross-validation protocol=10-fold2026.04 | 8.22 | — | — | — | |
| TabICLFeatures=CheMeleonFP, Cross-validation protocol=10-fold2026.04 | 8.28 | — | — | — | |
| CatBoostFeatures=RDKit2d, Cross-validation protocol=10-fold2026.04 | 8.39 | — | — | — | |
| GNN MTL-TrainCross-validation protocol=10-fold2026.04 | 8.47 | — | — | — | |
| TabICLFeatures=CheMeleonFP, Cross-validation protocol=10-fold2026.04 | 8.6 | — | — | — | |
| GNN STLCross-validation protocol=10-fold2026.04 | 8.83 | — | — | — | |
| CatBoostFeatures=Mordred, Cross-validation protocol=10-fold2026.04 | 9.06 | — | — | — | |
| RFFeatures=Mordred, Cross-validation protocol=10-fold2026.04 | 9.26 | — | — | — | |
| CatBoostFeatures=CheMeleonFP, Cross-validation protocol=10-fold2026.04 | 9.31 | — | — | — | |
| CatBoostFeatures=RDKit2d, Cross-validation protocol=10-fold2026.04 | 9.56 | — | — | — | |
| XGBoostFeatures=Mordred, Cross-validation protocol=10-fold2026.04 | 9.86 | — | — | — | |
| RFFeatures=RDKit2d, Cross-validation protocol=10-fold2026.04 | 9.88 | — | — | — | |
| TabICLFeatures=Morgan, Cross-validation protocol=10-fold2026.04 | 10.02 | — | — | — | |
| XGBoostFeatures=RDKit2d, Cross-validation protocol=10-fold2026.04 | 10.18 | — | — | — | |
| TabPFNFeatures=Morgan, Cross-validation protocol=10-fold2026.04 | 10.25 | — | — | — | |
| RFFeatures=CheMeleonFP, Cross-validation protocol=10-fold2026.04 | 10.47 | — | — | — | |
| XGBoostFeatures=Mordred, Cross-validation protocol=10-fold2026.04 | 10.68 | — | — | — | |
| XGBoostFeatures=CheMeleonFP, Cross-validation protocol=10-fold2026.04 | 10.75 | — | — | — | |
| CatBoostFeatures=Morgan, Cross-validation protocol=10-fold2026.04 | 10.91 | — | — | — | |
| CatBoostFeatures=CheMeleonFP, Cross-validation protocol=10-fold2026.04 | 11.11 | — | — | — | |
| XGBoostFeatures=RDKit2d, Cross-validation protocol=10-fold2026.04 | 11.13 | — | — | — | |
| TabPFNFeatures=Morgan, Cross-validation protocol=10-fold2026.04 | 11.24 | — | — | — | |
| CatBoostFeatures=Morgan, Cross-validation protocol=10-fold2026.04 | 11.73 | — | — | — | |
| TabICLFeatures=Morgan, Cross-validation protocol=10-fold2026.04 | 11.77 | — | — | — | |
| RFFeatures=Mordred, Cross-validation protocol=10-fold2026.04 | 11.83 | — | — | — | |
| RFFeatures=Morgan, Cross-validation protocol=10-fold2026.04 | 11.86 | — | — | — | |
| XGBoostFeatures=Morgan, Cross-validation protocol=10-fold2026.04 | 11.89 | — | — | — | |
| RFFeatures=RDKit2d, Cross-validation protocol=10-fold2026.04 | 12.22 | — | — | — | |
| XGBoostFeatures=Morgan, Cross-validation protocol=10-fold2026.04 | 12.3 | — | — | — | |
| RFFeatures=CheMeleonFP, Cross-validation protocol=10-fold2026.04 | 12.5 | — | — | — | |
| Chemprop GNNCross-validation protocol=10-fold2026.04 | 12.5 | — | — | — | |
| XGBoostFeatures=CheMeleonFP, Cross-validation protocol=10-fold2026.04 | 12.83 | — | — | — | |
| RFFeatures=Morgan, Cross-validation protocol=10-fold2026.04 | 13.38 | — | — | — | |
| Chemprop GNNCross-validation protocol=10-fold2026.04 | 13.39 | — | — | — | |
| CatBoost-CheMeleonFPBase Model=CatBoost, Descriptors=CheMeleonFP2026.04 | — | 11.11 | 10.13 | 9.31 | |
| CatBoost-MordredBase Model=CatBoost, Descriptors=Mordred2026.04 | — | 9.06 | 9.12 | 8.12 | |
| CatBoost-MorganBase Model=CatBoost, Descriptors=Morgan2026.04 | — | 11.73 | 12.01 | 10.91 | |
| CatBoost-RDKit2dBase Model=CatBoost, Descriptors=RDKit2d2026.04 | — | 9.56 | 10.03 | 8.39 | |
| CheMeleon2026.04 | — | 7.35 | 9.48 | 7.94 | |
| Chemprop GNN2026.04 | — | 13.39 | 11.89 | 12.5 | |
| MTL-Train2026.04 | — | 7.52 | 9.46 | 8.47 | |
| RF-CheMeleonFPBase Model=RF, Descriptors=CheMeleonFP2026.04 | — | 12.5 | 11.22 | 10.47 | |
| RF-MordredBase Model=RF, Descriptors=Mordred2026.04 | — | 11.83 | 10.44 | 9.26 | |
| RF-MorganBase Model=RF, Descriptors=Morgan2026.04 | — | 13.38 | 13.03 | 11.86 | |
| RF-RDKit2dBase Model=RF, Descriptors=RDKit2d2026.04 | — | 12.22 | 10.84 | 9.88 | |
| STL2026.04 | — | 7.51 | 10.29 | 8.83 | |
| TabICL-CheMeleonFPBase Model=TabICL, Descriptors=CheMeleonFP2026.04 | — | 8.6 | 9.89 | 8.28 | |
| TabICL-MordredBase Model=TabICL, Descriptors=Mordred2026.04 | — | 6.59 | 9.02 | 7.2 | |
| TabICL-MorganBase Model=TabICL, Descriptors=Morgan2026.04 | — | 11.77 | 11.99 | 10.02 | |
| TabICL-RDKit2dBase Model=TabICL, Descriptors=RDKit2d2026.04 | — | 6.81 | 9.25 | 7.67 | |
| TabPFN-CheMeleonFPBase Model=TabPFN, Descriptors=CheMeleonFP2026.04 | — | 8.22 | 9.68 | 8.01 | |
| TabPFN-MordredBase Model=TabPFN, Descriptors=Mordred2026.04 | — | 5.97 | 8.57 | 7.35 | |
| TabPFN-MorganBase Model=TabPFN, Descriptors=Morgan2026.04 | — | 11.24 | 11.81 | 10.25 | |
| TabPFN-RDKit2dBase Model=TabPFN, Descriptors=RDKit2d2026.04 | — | 7.39 | 9.43 | 7.88 | |
| XGBoost-CheMeleonFPBase Model=XGBoost, Descriptors=CheMeleonFP2026.04 | — | 12.83 | 12.33 | 10.75 | |
| XGBoost-MordredBase Model=XGBoost, Descriptors=Mordred2026.04 | — | 10.68 | 10.77 | 9.86 | |
| XGBoost-MorganBase Model=XGBoost, Descriptors=Morgan2026.04 | — | 12.3 | 12.87 | 11.89 | |
| XGBoost-RDKit2dBase Model=XGBoost, Descriptors=RDKit2d2026.04 | — | 11.13 | 11.54 | 10.18 |