|
--- |
|
annotations_creators: |
|
- machine-generated |
|
language_creators: |
|
- machine-generated |
|
license: |
|
- mit |
|
multilinguality: |
|
- monolingual |
|
pretty_name: bace_classification |
|
size_categories: |
|
- 1K<n<10K |
|
source_datasets: [] |
|
tags: |
|
- bio |
|
- bio-chem |
|
- molnet |
|
- molecule-net |
|
- biophysics |
|
task_categories: |
|
- other |
|
task_ids: [] |
|
--- |
|
|
|
# Dataset Card for bace_classification |
|
|
|
## 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_classification` is a dataset included in [MoleculeNet](https://moleculenet.org/). This dataset consists of qualitative (binary label) binding 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 binary label 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. |
|
|
