Dataset Card for pcba_686978

Dataset Summary

pcba_686978 is a dataset included in MoleculeNet. 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 representation of a molecule
• selfies: the 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 for adding this dataset.