| { |
| "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, |
| "partition_index": 1, |
| "partition_rejected": 79990241, |
| "raw_slices": [ |
| 2, |
| 3, |
| 4, |
| 5, |
| 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" |
| }, |
| "skipped_by_reason": { |
| "coordinates_shape": 77717, |
| "disconnected_heavy_graph": 1 |
| }, |
| "source_file_error_samples": [], |
| "source_file_errors": {}, |
| "source_processed": { |
| "raw_zinc": 100068096 |
| }, |
| "source_written": { |
| "raw_zinc": 20000000 |
| }, |
| "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 |
| } |
|
|
