nico8771/moses_test_ours

nico8771/moses_test_ours — cleaned MOSES (test split) Each row is a molecule as canonical SMILES plus RDKit-recomputed targets. MOSES is neutral by construction, so molecules are featurized over 7 atom types with no formal charges, and aromatic bonds are kept as their own class (no kekulization) so the model learns aromaticity directly. Source: official MOSES test.csv.gz (molecularsets/moses). Code: https://github.com/Nico-Conti/flow-matching-molecules (dataset/).… See the full description on the dataset page: https://huggingface.co/datasets/nico8771/moses_test_ours.