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README.md

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----
-annotations_creators:
-- machine-generated
-language_creators:
-- machine-generated
-license:
-- mit
-multilinguality:
-- monolingual
-pretty_name: pcba_686978
-size_categories:
-- 100K<n<1M
-source_datasets: []
-tags:
-- bio
-- bio-chem
-- molnet
-- molecule-net
-- biophysics
-task_categories:
-- other
-task_ids: []
----
-
-# Dataset Card for pcba_686978
-
-## 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
-
-`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.
-
-## 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`: Measured results (Active/Inactive) for bioassays
-
-### Data Splits
-
-The dataset is split into an 80/10/10 train/valid/test split using random 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.

pcba_valid.csv → zpn--pcba_686978/csv-test.parquet

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