Chemical Property Prediction on Polymers (5-fold cross-val)

0.93Eea R2 ScoreTabPFN-Mordred

Evaluation results

Method
TabPFN-Mordred2026.04	0.93	0.93	0.93	0.81	0.78	0.85	0.39
TabICL-RDKit2d2026.04	0.93	0.92	0.92	0.81	0.75	0.84	0.41
TabICL-Mordred2026.04	0.93	0.92	0.91	0.81	0.77	0.84	0.39
TabPFN-Mordred2026.04	0.93	0.93	0.93	0.81	0.78	0.85	0.39
TabICL-RDKit2d2026.04	0.93	0.92	0.92	0.81	0.75	0.84	0.41
TabICL-Mordred2026.04	0.93	0.92	0.91	0.81	0.77	0.84	0.39
TabPFN-RDKit2d2026.04	0.92	0.93	0.92	0.8	0.77	0.85	0.4
TabPFN-RDKit2d2026.04	0.92	0.93	0.92	0.8	0.77	0.85	0.4
TabPFN-CheMeleonFP2026.04	0.91	0.91	0.92	0.79	0.77	0.84	0.41
CheMeleon2026.04	0.91	0.92	0.91	0.76	0.72	0.82	0.22
TabICL-CheMeleonFP2026.04	0.91	0.91	0.9	0.78	0.75	0.82	0.4
PolyCL2026.04	0.91	0.89	0.88	0.81	0.79	0.85	0.4
PolyBERT2026.04	0.91	0.88	0.88	0.77	0.77	0.8	0.44
TabPFN-CheMeleonFP2026.04	0.91	0.91	0.92	0.79	0.77	0.84	0.41
PolyCL2026.04	0.91	0.89	0.88	0.81	0.79	0.85	0.4
TabICL-CheMeleonFP2026.04	0.91	0.91	0.9	0.78	0.75	0.82	0.4
PolyBERT2026.04	0.91	0.88	0.88	0.77	0.77	0.8	0.44
CheMeleon2026.04	0.91	0.92	0.91	0.76	0.72	0.82	0.22
CatBoost-Mordred2026.04	0.9	0.91	0.91	0.8	0.75	0.83	0.38
TabPFN-Morgan2026.04	0.9	0.88	0.87	0.78	0.76	0.83	0.38
TabICL-Morgan2026.04	0.9	0.89	0.84	0.76	0.77	0.83	0.37
CatBoost-Mordred2026.04	0.9	0.91	0.91	0.8	0.75	0.83	0.38
TabPFN-Morgan2026.04	0.9	0.88	0.87	0.78	0.76	0.83	0.38
TabICL-Morgan2026.04	0.9	0.89	0.84	0.76	0.77	0.83	0.37
TransPolymer2026.04	0.89	0.9	0.88	0.79	0.76	0.81	0.46
TransPolymer2026.04	0.89	0.9	0.88	0.79	0.76	0.81	0.46
CatBoost-Morgan2026.04	0.88	0.87	0.87	0.77	0.75	0.82	0.35
CatBoost-Morgan2026.04	0.88	0.87	0.87	0.77	0.75	0.82	0.35
CatBoost-RDKit2d2026.04	0.87	0.89	0.9	0.78	0.72	0.8	0.36
CatBoost-CheMeleonFP2026.04	0.87	0.88	0.89	0.77	0.73	0.81	0.41
CatBoost-CheMeleonFP2026.04	0.87	0.88	0.89	0.77	0.73	0.81	0.41
CatBoost-RDKit2d2026.04	0.87	0.89	0.9	0.78	0.72	0.8	0.36
RF-Mordred2026.04	0.86	0.88	0.89	0.76	0.71	0.79	0.37
RF-Mordred2026.04	0.86	0.88	0.89	0.76	0.71	0.79	0.37
XGBoost-Morgan2026.04	0.85	0.87	0.87	0.73	0.72	0.78	0.29
XGBoost-Morgan2026.04	0.85	0.87	0.87	0.73	0.72	0.78	0.29
XGBoost-Mordred2026.04	0.84	0.88	0.89	0.76	0.66	0.77	0.25
XGBoost-Mordred2026.04	0.84	0.88	0.89	0.76	0.66	0.77	0.25
XGBoost-RDKit2d2026.04	0.83	0.88	0.88	0.74	0.67	0.75	0.3
RF-Morgan2026.04	0.83	0.85	0.87	0.76	0.74	0.79	0.33
RF-Morgan2026.04	0.83	0.85	0.87	0.76	0.74	0.79	0.33
XGBoost-RDKit2d2026.04	0.83	0.88	0.88	0.74	0.67	0.75	0.3
RF-RDKit2d2026.04	0.82	0.89	0.88	0.76	0.69	0.77	0.38
RF-CheMeleonFP2026.04	0.82	0.86	0.87	0.75	0.69	0.78	0.39
Chemprop GNN2026.04	0.82	0.86	0.9	0.67	0.65	0.72	0.22
RF-RDKit2d2026.04	0.82	0.89	0.88	0.76	0.69	0.77	0.38
RF-CheMeleonFP2026.04	0.82	0.86	0.87	0.75	0.69	0.78	0.39
Chemprop GNN2026.04	0.82	0.86	0.9	0.67	0.65	0.72	0.22
XGBoost-CheMeleonFP2026.04	0.8	0.87	0.88	0.75	0.66	0.77	0.29
XGBoost-CheMeleonFP2026.04	0.8	0.87	0.88	0.75	0.66	0.77	0.29