datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
MoleculeNet_BBBP
MoleculeNet BBBP
BBBP (Blood-Brain Barrier Penetration) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through
scikit-fingerprints library.
The task is to predict blood-brain barrier penetration (barrier permeability) of small drug-like molecules.
Characteristic
Description
Tasks
1
Task type
classification
Total samples
2039
Recommended split
scaffold
Recommended metric
AUROC
References
[1]
Ines Filipa Martins et al.
"A… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_BBBP.MoleculeNet_BBBP
Mirrored by Aurigene AI
Discovery stage: Lead optimization
Blood-brain barrier penetration for small drug-like molecules. Binary classification, scaffold split, AUROC.
Rows: 2,039 (bbbp.csv 2,039)
Pairs with Aurigene-AI/ChemBERTa-77M-MTR from our model catalogue.
Upstream: scikit-fingerprints/MoleculeNet_BBBP - all credit to the original authors and to the researchers who produced the underlying data; the dataset card and licence below are theirs.
Explore the rest of the… See the full description on the dataset page: https://huggingface.co/datasets/Aurigene-AI/MoleculeNet_BBBP.bbbpbbbpBBBPBBBP