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---
annotations_creators:
- machine-generated
language_creators:
- machine-generated
license:
- mit
multilinguality:
- monolingual
pretty_name: bace_regression
size_categories:
- 1K<n<10K
source_datasets: []
tags:
- bio
- bio-chem
- molnet
- molecule-net
- biophysics
task_categories:
- other
task_ids: []
---
# Dataset Card for bace_regression
## 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
`bace_regression` is a dataset included in [MoleculeNet](https://moleculenet.org/). This dataset consists of Quantitative (IC50) binding results for a set of inhibitors of human β-secretase 1(BACE-1).
## 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`: the `IC50` binding results
### 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.
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