File size: 2,140 Bytes
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"base_registry_unique": 19999982,
"base_seen_lmdb": "/scratch/shai/data_20m_selfies_original_cartesian_shards/selfies_seen.lmdb",
"conformers_per_molecule": 10,
"coordinate_contract": "coordinates[:, i, :] matches atom i after SELFIES decode and RDKit parse",
"coordinate_space": "original RDKit Cartesian coordinates; atom-axis permutation only",
"discarded_after_split_filled": 0,
"duplicate_selfies_in_base_rejected": 23,
"duplicate_selfies_in_shard_rejected": 68,
"elapsed_seconds": 84522.61968636513,
"finished_at_epoch": 1787110423.9621181,
"local_registry_unique": 20000000,
"molecular_property_contract": {
"calculated_from": "canonical heavy-atom molecule represented by smi; standard implicit hydrogens are included by RDKit",
"molecular_weight_kind": "average molecular weight, not exact isotope mass",
"rdkit_version": "2025.03.6",
"sa_score_implementation": "RDKit Contrib SA_Score/sascorer.py"
},
"partition_count": 5,
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"raw_slices": [
2,
3,
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1
],
"record_format": {
"atoms": "heavy-atom symbols in decoded SELFIES atom order",
"coordinates": "float32 ndarray, shape (10, n_heavy, 3)",
"mol_log_p": "float; RDKit Crippen.MolLogP",
"molecular_weight": "float; RDKit Descriptors.MolWt",
"qed": "float; RDKit QED.qed",
"sa_score": "float; RDKit Contrib SA_Score; 1 is easiest and 10 is hardest",
"smi": "SELFIES encoding of canonical isomeric heavy-atom SMILES",
"tpsa": "float; RDKit rdMolDescriptors.CalcTPSA"
},
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},
"source_file_error_samples": [],
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"source_written": {
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},
"split": "all accepted records assigned to train",
"started_at_epoch": 1787025901.3424318,
"total_examples": 20000000,
"train_examples": 20000000,
"val_examples": 0,
"validation": {
"selfies_roundtrip_every": 10000,
"smoke_test": false
},
"workers": 192
}
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