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ResearchFormerly WizWand

PCBA

Benchmarks

TaskDatasetSOTA resultTrendResults

Graph Classification

PCBA

77.75AUC-ROC

31

Molecular property prediction

PCBA MoleculeNet (scaffold)

88.87ROC-AUC

13

Molecular property prediction

PCBA Large-scale (test)

90.47CA (%)

10

Graph Classification

PCBA (test)

80.39Accuracy

10

Molecule Classification

PCBA scaffold (test)

0.292PR AUC

10

Unconditional molecule generation

PCBA MoleculeNet (test)

100Validity

7

Molecular Classification

PCBA

27AP

6