Datasets:

fedeotto
/

kronos-datasets

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KRONOS — processed QM9 and GEOM-Drugs

Processed versions of QM9 and GEOM-Drugs used to train and evaluate KRONOS. Molecules carry BRICS fragment annotations (fragment_id, intra_frag_rank, n_fragments) alongside usual atom types, bond topology and 3D coordinates. Extract into the repository's data/ directory, preserving these paths:

data/QM9/processed/{data_qm9.pt, id2id.txt, split_dict_qm9.pt}
data/GEOMDrugs/processed/processed_data.pt
data/GEOMDrugs/preprocessed/split_dict_geom_drug_1.pt

These are derived files. Please cite the original datasets:

@article{ramakrishnan2014qm9,
  title   = {Quantum chemistry structures and properties of 134 kilo molecules},
  author  = {Ramakrishnan, Raghunathan and Dral, Pavlo O. and Rupp, Matthias
             and von Lilienfeld, O. Anatole},
  journal = {Scientific Data},
  volume  = {1},
  pages   = {140022},
  year    = {2014},
  doi     = {10.1038/sdata.2014.22}
}

@article{axelrod2022geom,
  title   = {GEOM, energy-annotated molecular conformations for property prediction
             and molecular generation},
  author  = {Axelrod, Simon and G{\'o}mez-Bombarelli, Rafael},
  journal = {Scientific Data},
  volume  = {9},
  number  = {1},
  pages   = {185},
  year    = {2022},
  doi     = {10.1038/s41597-022-01288-4}
}

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