QM8
QM8 dataset is a collection of molecular data used for studying quantum mechanical calculations of electronic spectra and excited state energy of small molecules. The QM8 dataset consists of approximately 7,165 molecules. These molecules are a subset of the GDB-13 database, which contains nearly 1 billion stable and synthetically accessible organic molecules. The subset includes all molecules with up to 23 atoms, including 7 heavy atoms (C, N, O, and S).
Benchmarks
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QM8
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Uni-Mol
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Papers
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