{"references": ["Blum, L. C. & Reymond, J.-L. 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13. JACS, 2009, 131, 8732-8733. https://pubs.acs.org/doi/abs/10.1021/ja902302h", "Rupp, M.; Tkatchenko, A.; M\u00fcller, K.-R. & von Lilienfeld, O. A. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Phys. Rev. Lett., 2012, 108, 058301. https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.058301"]}

Data curated by the QCArchive team, originally sourced from qmml.org and quantum-machine.org. Small organic molecules with up to 7 heavy atoms, sampled from GDB-13 and optimized at the PBE0 level of theory. All molecules are neutral singlets. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.