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ResearchFormerly WizWand

Polymer-Solvent Interaction Prediction on PolySolv (10-fold cross-validation)

0.93R2 Score (χ)TabPFN-RDKit2d
0.70120.76060.820.8794Apr 17, 2026
Updated 6mo ago

Evaluation results

MethodLinks
TabPFN-RDKit2dBase Model=TabPFN, Descriptors=RDKit2d2026.040.93
TabICL-RDKit2dBase Model=TabICL, Descriptors=RDKit2d2026.040.93
D-MPNN-TC2026.040.93
TabPFNFeatures=RDKit2d2026.040.93
TabICLFeatures=RDKit2d2026.040.93
D-MPNN-TC2026.040.93
CatBoost-MordredBase Model=CatBoost, Descriptors=Mordred2026.040.9
CatBoost-RDKit2dBase Model=CatBoost, Descriptors=RDKit2d2026.040.9
CatBoostFeatures=RDKit2d2026.040.9
CatBoostFeatures=Mordred2026.040.9
TabPFN-MordredBase Model=TabPFN, Descriptors=Mordred2026.040.88
CatBoost-CheMeleonFPBase Model=CatBoost, Descriptors=CheMeleonFP2026.040.88
TabPFN-MorganBase Model=TabPFN, Descriptors=Morgan2026.040.88
XGBoost-RDKit2dBase Model=XGBoost, Descriptors=RDKit2d2026.040.88
TabPFNFeatures=Morgan2026.040.88
TabPFNFeatures=Mordred2026.040.88
CatBoostFeatures=CheMeleonFP2026.040.88
XGBoostFeatures=RDKit2d2026.040.88
TabICL-MorganBase Model=TabICL, Descriptors=Morgan2026.040.87
XGBoost-MordredBase Model=XGBoost, Descriptors=Mordred2026.040.87
TabICLFeatures=Morgan2026.040.87
XGBoostFeatures=Mordred2026.040.87
RF-RDKit2dBase Model=RF, Descriptors=RDKit2d2026.040.85
RFFeatures=RDKit2d2026.040.85
CheMeleon2026.040.83
CheMeleon2026.040.83
TabICL-MordredBase Model=TabICL, Descriptors=Mordred2026.040.82
RF-MordredBase Model=RF, Descriptors=Mordred2026.040.82
RFFeatures=Mordred2026.040.82
TabICLFeatures=Mordred2026.040.82
TabPFN-CheMeleonFPBase Model=TabPFN, Descriptors=CheMeleonFP2026.040.81
TabPFNFeatures=CheMeleonFP2026.040.81
XGBoost-CheMeleonFPBase Model=XGBoost, Descriptors=CheMeleonFP2026.040.8
XGBoostFeatures=CheMeleonFP2026.040.8
CatBoost-MorganBase Model=CatBoost, Descriptors=Morgan2026.040.79
RF-MorganBase Model=RF, Descriptors=Morgan2026.040.79
CatBoostFeatures=Morgan2026.040.79
RFFeatures=Morgan2026.040.79
XGBoost-MorganBase Model=XGBoost, Descriptors=Morgan2026.040.77
XGBoostFeatures=Morgan2026.040.77
RF-CheMeleonFPBase Model=RF, Descriptors=CheMeleonFP2026.040.74
RFFeatures=CheMeleonFP2026.040.74
Chemprop GNN2026.040.72
Chemprop GNN2026.040.72
TabICL-CheMeleonFPBase Model=TabICL, Descriptors=CheMeleonFP2026.040.71
TabICLFeatures=CheMeleonFP2026.040.71