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--- |
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annotations_creators: |
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- machine-generated |
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language_creators: |
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- machine-generated |
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license: |
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- mit |
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multilinguality: |
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- monolingual |
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pretty_name: pcba_686978 |
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size_categories: |
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- 100K<n<1M |
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source_datasets: [] |
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tags: |
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- bio |
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- bio-chem |
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- molnet |
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- molecule-net |
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- biophysics |
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task_categories: |
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- other |
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task_ids: [] |
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--- |
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# Dataset Card for pcba_686978 |
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## Table of Contents |
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- [Table of Contents](#table-of-contents) |
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- [Dataset Description](#dataset-description) |
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- [Dataset Summary](#dataset-summary) |
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- [Supported Tasks and Leaderboards](#supported-tasks-and-leaderboards) |
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- [Languages](#languages) |
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- [Dataset Structure](#dataset-structure) |
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- [Data Instances](#data-instances) |
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- [Data Fields](#data-fields) |
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- [Data Splits](#data-splits) |
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- [Dataset Creation](#dataset-creation) |
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- [Curation Rationale](#curation-rationale) |
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- [Source Data](#source-data) |
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- [Annotations](#annotations) |
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- [Personal and Sensitive Information](#personal-and-sensitive-information) |
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- [Considerations for Using the Data](#considerations-for-using-the-data) |
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- [Social Impact of Dataset](#social-impact-of-dataset) |
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- [Discussion of Biases](#discussion-of-biases) |
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- [Other Known Limitations](#other-known-limitations) |
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- [Additional Information](#additional-information) |
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- [Dataset Curators](#dataset-curators) |
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- [Licensing Information](#licensing-information) |
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- [Citation Information](#citation-information) |
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- [Contributions](#contributions) |
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## Dataset Description |
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- **Homepage: https://moleculenet.org/** |
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- **Repository: https://github.com/deepchem/deepchem/tree/master** |
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- **Paper: https://arxiv.org/abs/1703.00564** |
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### Dataset Summary |
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`pcba_686978` is a dataset included in [MoleculeNet](https://moleculenet.org/). PubChem BioAssay (PCBA) is a database consisting of biological activities of small molecules generated by high-throughput screening. We have chosen one of the larger tasks (ID 686978) as described in https://par.nsf.gov/servlets/purl/10168888. |
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## Dataset Structure |
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### Data Fields |
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Each split contains |
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* `smiles`: the [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) representation of a molecule |
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* `selfies`: the [SELFIES](https://github.com/aspuru-guzik-group/selfies) representation of a molecule |
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* `target`: Measured results (Active/Inactive) for bioassays |
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### Data Splits |
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The dataset is split into an 80/10/10 train/valid/test split using random split. |
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### Source Data |
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#### Initial Data Collection and Normalization |
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Data was originially generated by the Pande Group at Standford |
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### Licensing Information |
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This dataset was originally released under an MIT license |
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### Citation Information |
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``` |
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@misc{https://doi.org/10.48550/arxiv.1703.00564, |
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doi = {10.48550/ARXIV.1703.00564}, |
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url = {https://arxiv.org/abs/1703.00564}, |
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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}, |
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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}, |
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title = {MoleculeNet: A Benchmark for Molecular Machine Learning}, |
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publisher = {arXiv}, |
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year = {2017}, |
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copyright = {arXiv.org perpetual, non-exclusive license} |
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} |
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``` |
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### Contributions |
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Thanks to [@zanussbaum](https://github.com/zanussbaum) for adding this dataset. |
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