{
  "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": 6,
  "duplicate_selfies_in_shard_rejected": 83218,
  "elapsed_seconds": 20922.117764234543,
  "finished_at_epoch": 1787203484.878445,
  "local_registry_digest_entries": 20000000,
  "local_registry_extra_entries_from_resume": 0,
  "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": 3,
  "partition_rejected": 14806742,
  "raw_slices": [
    4,
    5,
    1,
    2,
    3
  ],
  "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"
  },
  "resume": {
    "enabled": true,
    "resumed_from_train": 16383299,
    "resumed_from_val": 0,
    "source_records_skipped": 81510912
  },
  "skipped_by_reason": {
    "disconnected_heavy_graph": 1
  },
  "source_file_error_samples": [
    {
      "error": "Error: /scratch/shai/data_new_hydrogens/4/1/28/63600.lmdb: Bad file descriptor",
      "path": "/scratch/shai/data_new_hydrogens/4/1/28/63600.lmdb"
    },
    {
      "error": "Error: /scratch/shai/data_new_hydrogens/4/3/57/63600.lmdb: Bad file descriptor",
      "path": "/scratch/shai/data_new_hydrogens/4/3/57/63600.lmdb"
    }
  ],
  "source_file_errors": {
    "Error": 2
  },
  "source_processed": {
    "raw_zinc": 18506752
  },
  "source_written": {
    "raw_zinc": 3616701
  },
  "split": "all accepted records assigned to train",
  "started_at_epoch": 1787182562.7606807,
  "total_examples": 20000000,
  "train_examples": 20000000,
  "val_examples": 0,
  "validation": {
    "selfies_roundtrip_every": 10000,
    "smoke_test": false
  },
  "workers": 192
}