Drug Discovery
Predicting molecular properties and drug interactions.
1
Datasets
3
Results
ROC-AUC
Canonical metric
Canonical Benchmark
MoleculeNet BBBP
Blood-Brain Barrier Penetration dataset from MoleculeNet — binary classification of ~2000 compounds for barrier permeability. Scaffold split.
Primary metric: ROC-AUC
Top 10
Leading models on MoleculeNet BBBP.
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