{
  "model": "crossdocked-scaffold",
  "task": "scaffold_decoration_in_pocket",
  "dataset": "CrossDocked",
  "variant": "implicit_h",
  "hydrogens": "implicit",
  "completed_epochs": 100,
  "global_step": 40000,
  "checkpoint": "epoch_100.ckpt",
  "checkpoint_sha256": "4d17db9a77e75e12c452f0512301e5894b2d1a0bd9725186e35bf183a238b2b6",
  "checkpoint_bytes": 625018500,
  "lora_rank": 8,
  "lora_alpha": 8.0,
  "base_model": "chembl3d-implicit-h",
  "base_completed_epochs": 365,
  "finetune_fraction": 0.9,
  "in_vacuum_replay_fraction": 0.1,
  "training_scaffold_kind": "libinvent",
  "freeze_keep_positions": false,
  "freeze_keep_charges": true,
  "default_eval_weights": "ema",
  "integration_steps": 100,
  "original_checkpoint_including_optimizer": true,
  "evaluation": {
    "split": "test",
    "protocol": "diffdec",
    "panels": {
      "single": 43,
      "multi": 102
    },
    "seeds": [
      42,
      43,
      44
    ],
    "samples_per_condition": 100,
    "total_generation_attempts": 43500,
    "precision": "float32 without autocast",
    "standard_deviation": "sample (ddof=1)",
    "summary": "summary.csv",
    "compatibility_notes": [
      "Published DiffDec conditions and metric formulas; original reference CSVs unavailable, so reference scaffold/protein strings are reconstructed.",
      "Morph predicted bond topology is retained, rather than inferred from XYZ with Open Babel.",
      "RDKit 2025.9.6 and deterministic per-attempt embedding seeds; upstream used older RDKit and unspecified embedding seeds.",
      "Docking reconstructs and UFF-minimizes SMILES; the stored generated coordinates are unchanged."
    ]
  },
  "atom_tokens": [
    "B",
    "Br",
    "C",
    "Cl",
    "F",
    "I",
    "N",
    "O",
    "P",
    "S",
    "Se",
    "Si"
  ],
  "edge_tokens": [
    "<NO_BOND>",
    "1",
    "2",
    "3"
  ],
  "charge_tokens": [
    "-1",
    "0",
    "1"
  ],
  "pocket_vocab": {
    "atom_tokens": [
      "C",
      "N",
      "O",
      "S"
    ],
    "edge_tokens": [
      "<NO_BOND>"
    ],
    "charge_tokens": [
      "0"
    ]
  },
  "checkpoint_stored_epoch": 100,
  "not_unconditional_catalog_entry": true
}