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ResearchFormerly WizWand

Molecular activity prediction on MoleculeACE (Aggregate)

30Win CountTabPFN-CheMeleonFP
-1.26.91523.1Apr 17, 2026
Updated 6mo ago

Evaluation results

MethodLinks
TabPFN-CheMeleonFPModel Architecture=TabPFN, Feature Descriptors=CheMeleonFP2026.04301002.1
TabICL-CheMeleonFPModel Architecture=TabICL, Feature Descriptors=CheMeleonFP2026.042376.74
TabPFN-MordredModel Architecture=TabPFN, Feature Descriptors=Mordred2026.042066.74.73
TabICL-RDKit2dModel Architecture=TabICL, Feature Descriptors=RDKit2d2026.041653.35.3
TabPFN-RDKit2dModel Architecture=TabPFN, Feature Descriptors=RDKit2d2026.0415505.2
CheMeleonModel Architecture=CheMeleon2026.041136.77.53
TabICL-MordredModel Architecture=TabICL, Feature Descriptors=Mordred2026.041033.37.37
TabICL-CLAMPModel Architecture=TabICL, Feature Descriptors=CLAMP2026.049308
TabPFN-CLAMPModel Architecture=TabPFN, Feature Descriptors=CLAMP2026.04723.38.33
TabPFN-MorganModel Architecture=TabPFN, Feature Descriptors=Morgan2026.0462010.1
RF MorganModel Architecture=Random Forest, Feature Descriptors=Morgan2026.0462011.27
minimolModel Architecture=minimol2026.04413.311.83
TabICL-MorganModel Architecture=TabICL, Feature Descriptors=Morgan2026.0431016.17
RFModel Architecture=Random Forest2026.0426.712.63
CatBoost-MordredModel Architecture=CatBoost, Feature Descriptors=Mordred2026.0413.311.87
fastpropModel Architecture=fastprop2026.040016.37
RF MordredModel Architecture=Random Forest, Feature Descriptors=Mordred2026.040017.17
MoLFormerModel Architecture=MoLFormer2026.040018.5
MLP PLR PretrainedModel Architecture=MLP, Feature Descriptors=PLR, Protocol=Pretrained2026.040018.67
PCA MLP PrefittedModel Architecture=MLP, Feature Descriptors=PCA, Protocol=Prefitted2026.040019.1
PCA MLPModel Architecture=MLP, Feature Descriptors=PCA2026.040019.73
XGBoost-MordredModel Architecture=XGBoost, Feature Descriptors=Mordred2026.040020.37
Chemprop MordredModel Architecture=Chemprop, Feature Descriptors=Mordred2026.040020.73
ChempropModel Architecture=Chemprop2026.040024.07
TabICL-SMI-TEDModel Architecture=TabICL, Feature Descriptors=SMI-TED2026.040024.93
TabPFN-SMI-TEDModel Architecture=TabPFN, Feature Descriptors=SMI-TED2026.040025
MolCLRModel Architecture=MolCLR2026.040026.93