{
  "task": "scaffold_aware",
  "task_label": "Scaffold-aware",
  "repeat": 1,
  "outer_seed": 123456,
  "device": "cuda",
  "comparison": "Same FPNN trunk; learned 64-dimensional lab embedding versus fixed 23-dimensional one-hot lab vector.",
  "fingerprint": {
    "radius": 2,
    "n_bits": 2048,
    "use_chirality": true
  },
  "group_column": "scaffold_component_group",
  "n_test_rows": 755,
  "n_test_groups": 72,
  "model_config": {
    "hidden_dims": [
      768,
      384,
      192,
      96
    ],
    "dropout": 0.15,
    "use_batch_norm": true,
    "num_labs": null,
    "lab_embed_dim": 64,
    "input_dropout": 0.1,
    "input_dim": 2071
  },
  "training_config": {
    "epochs": 600,
    "lr": 0.0015,
    "weight_decay": 1e-05,
    "patience": 60,
    "warmup_epochs": 15,
    "batch_size": 128,
    "gradient_clip": 1.0
  },
  "fold_metrics": [
    {
      "fold": 0,
      "r2": 0.9241467714309692,
      "mae": 0.9087919592857361,
      "best_epoch": 31
    },
    {
      "fold": 1,
      "r2": 0.764356255531311,
      "mae": 1.0423704385757446,
      "best_epoch": 18
    },
    {
      "fold": 2,
      "r2": 0.8842424750328064,
      "mae": 0.9150758385658264,
      "best_epoch": 50
    },
    {
      "fold": 3,
      "r2": 0.9048946499824524,
      "mae": 0.9118162393569946,
      "best_epoch": 31
    },
    {
      "fold": 4,
      "r2": 0.8138851523399353,
      "mae": 0.8143661618232727,
      "best_epoch": 22
    },
    {
      "fold": 5,
      "r2": 0.8660207986831665,
      "mae": 0.814559280872345,
      "best_epoch": 54
    }
  ],
  "training_seconds": 33.19848270000011,
  "learned_embedding": {
    "r2": 0.8908691742940704,
    "mae": 0.7771648560748977,
    "rmse": 1.1756462251708724
  },
  "one_hot": {
    "r2": 0.8785049319267273,
    "mae": 0.839631199836731,
    "rmse": 1.2404585988563603
  }
}