checkpoints/training_manifest.json

{
  "feature_config": {
    "type": "ecfp",
    "radius": 2,
    "n_bits": 1024,
    "use_counts": false,
    "map4_dim": 1024,
    "cache_dir": "./checkpoints/cache"
  },
  "target_names": [
    "NR-AhR",
    "NR-AR",
    "NR-AR-LBD",
    "NR-Aromatase",
    "NR-ER",
    "NR-ER-LBD",
    "NR-PPAR-gamma",
    "SR-ARE",
    "SR-ATAD5",
    "SR-HSE",
    "SR-MMP",
    "SR-p53"
  ],
  "dataset": {
    "name": "ml-jku/tox21"
  },
  "stage1": {
    "model_dir": "checkpoints/stage1",
    "metrics": "checkpoints/metrics_stage1.json"
  },
  "stage2": {
    "enabled": true,
    "model_dir": "checkpoints/stage2",
    "metrics": "checkpoints/metrics_stage2.json"
  },
  "multitask": {
    "enabled": true,
    "prediction_source": "oof"
  },
  "seed": 42
}