license:openrail region:us
This dataset contains ~100M molecules from PubChem, with their SMILES and SELFIES representations.
@ARTICLE{Kim2016-sz,
  title     = "{PubChem} Substance and Compound databases",
  author    = "Kim, Sunghwan and Thiessen, Paul A and Bolton, Evan E and Chen,
               Jie and Fu, Gang and Gindulyte, Asta and Han, Lianyi and He,
               Jane and He, Siqian and Shoemaker, Benjamin A and Wang, Jiyao
               and Yu, Bo and Zhang, Jian and Bryant, Stephen H",
  abstract  = "PubChem (https://pubchem.ncbi.nlm.nih.gov) is a public
               repository for information on chemical substances and their
               biological activities, launched in 2004 as a component of the
               Molecular Libraries Roadmap Initiatives of the US National
               Institutes of Health (NIH). For the past 11 years, PubChem has
               grown to a sizable system, serving as a chemical information
               resource for the scientific research community. PubChem consists
               of three inter-linked databases, Substance, Compound and
               BioAssay. The Substance database contains chemical information
               deposited by individual data contributors to PubChem, and the
               Compound database stores unique chemical structures extracted
               from the Substance database. Biological activity data of
               chemical substances tested in assay experiments are contained in
               the BioAssay database. This paper provides an overview of the
               PubChem Substance and Compound databases, including data sources
               and contents, data organization, data submission using PubChem
               Upload, chemical structure standardization, web-based interfaces
               for textual and non-textual searches, and programmatic access.
               It also gives a brief description of PubChem3D, a resource
               derived from theoretical three-dimensional structures of
               compounds in PubChem, as well as PubChemRDF, Resource
               Description Framework (RDF)-formatted PubChem data for data
               sharing, analysis and integration with information contained in
               other databases.",
  journal   = "Nucleic Acids Res.",
  publisher = "Oxford University Press (OUP)",
  volume    =  44,
  number    = "D1",
  pages     = "D1202--13",
  month     =  jan,
  year      =  2016,
  language  = "en"
}
---
license: openrail
---
This dataset consists of Pubchem molecules downloaded from: https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/CURRENT-Full/

There are in total ~85M compounds for training, with an additional ~10M held out for validation and testing.