Dataset Card for delaney

Dataset Summary

delaney (aka. ESOL) is a dataset included in MoleculeNet. Water solubility data(log solubility in mols per litre) for common organic small molecules.

Dataset Structure

Data Fields

Each split contains

• smiles: the SMILES representation of a molecule
• selfies: the SELFIES representation of a molecule
• target: log solubility in mols per litre

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 for adding this dataset.