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.bbbp
Dataset Card for bbbp
Dataset Summary
bbbp is a dataset included in MoleculeNet. This dataset has binary labels of blood-brain barrier penetration(permeability).
Dataset Structure
Data Fields
Each split contains
smiles: the SMILES representation of a molecule
selfies: the SELFIES representation of a molecule
target: blood-brain barrier penetration(permeability)
Data Splits
The dataset is split into an 80/10/10 train/valid/test split… See the full description on the dataset page: https://huggingface.co/datasets/zpn/bbbp.BBBP
Dataset Details
Dataset Description
The blood-brain barrier penetration (BBBP) dataset is designed for the
modeling and prediction of barrier permeability. As a membrane separating
circulating blood and brain extracellular fluid, the blood-brain barrier
blocks most drugs, hormones, and neurotransmitters. Thus penetration of the
barrier forms a long-standing issue in the development of drugs targeting
the central nervous system. This dataset includes binary labels for over… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/BBBP.BBBP-V-SMILES-2
BBBP Dataset
This dataset contains BBBP (Blood-Brain Barrier Penetration) molecule images generated from SMILES strings.
Dataset Structure
Question: The question associated with the molecule
Answer: The answer associated with the molecule
TargetMolecule: SMILES representation of the molecule
SampleMethod: Method used for sampling
SampleNum: Sample number
SampleRep: Sample representation
file_name: The file path to the molecule image
Usage
from datasets import… See the full description on the dataset page: https://huggingface.co/datasets/ChemVision/BBBP-V-SMILES-2.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.bbb-peptides
BBB Peptide Dataset (TFG)
Curated blood–brain barrier (BBB) permeability dataset for peptide sequences with Boltz-predicted 3D structures and physicochemical descriptors.
Summary
Field
Value
Rows
825
With structure
825
BBB+
410
BBB−
415
Variant
full
Files
peptides.parquet — one row per peptide: sequence, label, splits, physicochemical features, structure quality metrics, relative structure paths… See the full description on the dataset page: https://huggingface.co/datasets/manumartinm/bbb-peptides.BBBPBBBP-V-SMILES-2
BBBP-V-SMILES Dataset
Dataset Description
This dataset contains molecular data with visual representations for BBBP (Beta-secretase 1) related compounds.
Features
Question: Question related to the molecule
Answer: Corresponding answer
TargetMolecule: SMILES representation of the target molecule
SampleMethod: Method used for sampling
SampleNum: Sample number
SampleRep: Sample repetition
image: Generated molecular structure image from SMILES… See the full description on the dataset page: https://huggingface.co/datasets/molvision/BBBP-V-SMILES-2.bbbp-quantum-relabeled
BBBP — Quantum-Relabeled (Blood-Brain Barrier Penetration)
Quantum kernel matrix for the MoleculeNet BBBP (Blood-Brain Barrier Penetration) drug-discovery dataset. 85 small-molecule compounds, computed via a 25-qubit Heisenberg graph Hamiltonian circuit. Drop-in precomputed kernel for sklearn methods, pre-training signal for molecular foundation models.
Produced by ReLab — the quantum kernel
engine from Sirius Quantum. Each row of this dataset is the kernel slice
K[i, :] =… See the full description on the dataset page: https://huggingface.co/datasets/SiriusQuantum/bbbp-quantum-relabeled.BBBP-V-Train
BBBP-V-SMILES Train Dataset
Dataset Description
This dataset contains molecular data with visual representations for BBBP related compounds.
Features
Question: Question related to the molecule
Answer: Corresponding answer
TargetMolecule: SMILES representation of the target molecule
SampleMethod: Method used for sampling
SampleNum: Sample number
SampleRep: Sample repetition
image: Generated molecular structure image from SMILES
Dataset Statistics… See the full description on the dataset page: https://huggingface.co/datasets/molvision/BBBP-V-Train.BBBP-V-SMILES-0
BBBP-V-SMILES Train Dataset
Dataset Description
This dataset contains molecular data with visual representations for BBBP related compounds.
Features
Question: Question related to the molecule
Answer: Corresponding answer
TargetMolecule: SMILES representation of the target molecule
SampleMethod: Method used for sampling
SampleNum: Sample number
SampleRep: Sample repetition
image: Generated molecular structure image from SMILES
Dataset Statistics… See the full description on the dataset page: https://huggingface.co/datasets/molvision/BBBP-V-SMILES-0.BBBP-multimodalBBBP-V-SMILES-4
BBBP-V-SMILES Dataset
Dataset Description
This dataset contains molecular data with visual representations for BACE (Beta-secretase 1) related compounds.
Features
Question: Question related to the molecule
Answer: Corresponding answer
TargetMolecule: SMILES representation of the target molecule
SampleMethod: Method used for sampling
SampleNum: Sample number
SampleRep: Sample repetition
image: Generated molecular structure image from SMILES… See the full description on the dataset page: https://huggingface.co/datasets/molvision/BBBP-V-SMILES-4.bbbpbbbpBBBPBBBPbbbp
Dataset Card for "bbbp"
More Information needed
bbbprompts_Qwe_5shot_3exp