Molecular activity prediction on MoleculeACE (Aggregate)
30Win CountTabPFN-CheMeleonFP
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| TabPFN-CheMeleonFPModel Architecture=TabPFN, Feature Descriptors=CheMeleonFP2026.04 | 30 | 100 | 2.1 | |
| TabICL-CheMeleonFPModel Architecture=TabICL, Feature Descriptors=CheMeleonFP2026.04 | 23 | 76.7 | 4 | |
| TabPFN-MordredModel Architecture=TabPFN, Feature Descriptors=Mordred2026.04 | 20 | 66.7 | 4.73 | |
| TabICL-RDKit2dModel Architecture=TabICL, Feature Descriptors=RDKit2d2026.04 | 16 | 53.3 | 5.3 | |
| TabPFN-RDKit2dModel Architecture=TabPFN, Feature Descriptors=RDKit2d2026.04 | 15 | 50 | 5.2 | |
| CheMeleonModel Architecture=CheMeleon2026.04 | 11 | 36.7 | 7.53 | |
| TabICL-MordredModel Architecture=TabICL, Feature Descriptors=Mordred2026.04 | 10 | 33.3 | 7.37 | |
| TabICL-CLAMPModel Architecture=TabICL, Feature Descriptors=CLAMP2026.04 | 9 | 30 | 8 | |
| TabPFN-CLAMPModel Architecture=TabPFN, Feature Descriptors=CLAMP2026.04 | 7 | 23.3 | 8.33 | |
| TabPFN-MorganModel Architecture=TabPFN, Feature Descriptors=Morgan2026.04 | 6 | 20 | 10.1 | |
| RF MorganModel Architecture=Random Forest, Feature Descriptors=Morgan2026.04 | 6 | 20 | 11.27 | |
| minimolModel Architecture=minimol2026.04 | 4 | 13.3 | 11.83 | |
| TabICL-MorganModel Architecture=TabICL, Feature Descriptors=Morgan2026.04 | 3 | 10 | 16.17 | |
| RFModel Architecture=Random Forest2026.04 | 2 | 6.7 | 12.63 | |
| CatBoost-MordredModel Architecture=CatBoost, Feature Descriptors=Mordred2026.04 | 1 | 3.3 | 11.87 | |
| fastpropModel Architecture=fastprop2026.04 | 0 | 0 | 16.37 | |
| RF MordredModel Architecture=Random Forest, Feature Descriptors=Mordred2026.04 | 0 | 0 | 17.17 | |
| MoLFormerModel Architecture=MoLFormer2026.04 | 0 | 0 | 18.5 | |
| MLP PLR PretrainedModel Architecture=MLP, Feature Descriptors=PLR, Protocol=Pretrained2026.04 | 0 | 0 | 18.67 | |
| PCA MLP PrefittedModel Architecture=MLP, Feature Descriptors=PCA, Protocol=Prefitted2026.04 | 0 | 0 | 19.1 | |
| PCA MLPModel Architecture=MLP, Feature Descriptors=PCA2026.04 | 0 | 0 | 19.73 | |
| XGBoost-MordredModel Architecture=XGBoost, Feature Descriptors=Mordred2026.04 | 0 | 0 | 20.37 | |
| Chemprop MordredModel Architecture=Chemprop, Feature Descriptors=Mordred2026.04 | 0 | 0 | 20.73 | |
| ChempropModel Architecture=Chemprop2026.04 | 0 | 0 | 24.07 | |
| TabICL-SMI-TEDModel Architecture=TabICL, Feature Descriptors=SMI-TED2026.04 | 0 | 0 | 24.93 | |
| TabPFN-SMI-TEDModel Architecture=TabPFN, Feature Descriptors=SMI-TED2026.04 | 0 | 0 | 25 | |
| MolCLRModel Architecture=MolCLR2026.04 | 0 | 0 | 26.93 |