task_categories:other annotations_creators:machine-generated language_creators:machine-generated multilinguality:monolingual size_categories:1K<n<10K license:mit bio bio-chem molnet molecule-net biophysics arxiv:1703.00564 region:us
---
annotations_creators:
- machine-generated
language_creators:
- machine-generated
license:
- mit
multilinguality:
- monolingual
pretty_name: bbbp
size_categories:
- 1K<n<10K
source_datasets: []
tags:
- bio
- bio-chem
- molnet
- molecule-net
- biophysics
task_categories:
- other
task_ids: []
---

# Dataset Card for bbbp

## Table of Contents
- [Table of Contents](#table-of-contents)
- [Dataset Description](#dataset-description)
  - [Dataset Summary](#dataset-summary)
  - [Supported Tasks and Leaderboards](#supported-tasks-and-leaderboards)
  - [Languages](#languages)
- [Dataset Structure](#dataset-structure)
  - [Data Instances](#data-instances)
  - [Data Fields](#data-fields)
  - [Data Splits](#data-splits)
- [Dataset Creation](#dataset-creation)
  - [Curation Rationale](#curation-rationale)
  - [Source Data](#source-data)
  - [Annotations](#annotations)
  - [Personal and Sensitive Information](#personal-and-sensitive-information)
- [Considerations for Using the Data](#considerations-for-using-the-data)
  - [Social Impact of Dataset](#social-impact-of-dataset)
  - [Discussion of Biases](#discussion-of-biases)
  - [Other Known Limitations](#other-known-limitations)
- [Additional Information](#additional-information)
  - [Dataset Curators](#dataset-curators)
  - [Licensing Information](#licensing-information)
  - [Citation Information](#citation-information)
  - [Contributions](#contributions)

## Dataset Description

- **Homepage: https://moleculenet.org/**
- **Repository: https://github.com/deepchem/deepchem/tree/master**
- **Paper: https://arxiv.org/abs/1703.00564**

### Dataset Summary

`bbbp` is a dataset included in [MoleculeNet](https://moleculenet.org/). This dataset has binary labels of blood-brain barrier penetration(permeability).

## Dataset Structure

### Data Fields

Each split contains

* `smiles`: the [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) representation of a molecule
* `selfies`: the [SELFIES](https://github.com/aspuru-guzik-group/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 using scaffold split. 

### Source Data

#### Initial Data Collection and Normalization

Data was originially generated by the Pande Group at Standford

### Licensing Information

This dataset was originally released under an MIT license

### Citation Information

```
@misc{https://doi.org/10.48550/arxiv.1703.00564,
  doi = {10.48550/ARXIV.1703.00564},
  
  url = {https://arxiv.org/abs/1703.00564},
  
  author = {Wu, Zhenqin and Ramsundar, Bharath and Feinberg, Evan N. and Gomes, Joseph and Geniesse, Caleb and Pappu, Aneesh S. and Leswing, Karl and Pande, Vijay},
  
  keywords = {Machine Learning (cs.LG), Chemical Physics (physics.chem-ph), Machine Learning (stat.ML), FOS: Computer and information sciences, FOS: Computer and information sciences, FOS: Physical sciences, FOS: Physical sciences},
  
  title = {MoleculeNet: A Benchmark for Molecular Machine Learning},
  
  publisher = {arXiv},
  
  year = {2017},
  
  copyright = {arXiv.org perpetual, non-exclusive license}
}
```

### Contributions

Thanks to [@zanussbaum](https://github.com/zanussbaum) for adding this dataset.
