| --- |
| 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: |
|
|
| ```bibtex |
| @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} |
| } |
