metadata
license: cc-by-4.0
tags:
- chemistry
- molecules
- 3d-molecule-generation
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}
}