{
  "track": "T2",
  "method": "CheMeleon-2048d frozen embeddings + AutoGluon-Tabular best_quality",
  "cv_scheme": "Butina T=0.4 ECFP4 GroupKFold (groups from v3 OOF, exact match)",
  "n_folds": 5,
  "embedding_dim": 2048,
  "fold_time_limit_s": 1800,
  "full_train_time_limit_s": 3600,
  "ag_preset": "best_quality",
  "oof": {
    "rae_compound_bootstrap": 0.5503189581368357,
    "rae_compound_ci": [
      0.5350346784000999,
      0.5682627731468074
    ],
    "rae_cluster_bootstrap": 0.5503189581368357,
    "rae_cluster_ci": [
      0.5266640912613196,
      0.5757590760495099
    ],
    "mae": 0.5006975756607429,
    "r2": 0.6108707983673689,
    "spearman": 0.738805542086471
  },
  "v3_reference": {
    "oof_rae": 0.5665,
    "delta_t2_vs_v3": -0.01618104186316427,
    "better_than_v3": true
  },
  "test": {
    "min": 2.638333559036255,
    "max": 5.588807106018066,
    "mean": 4.796934604644775,
    "std": 0.591800332069397
  },
  "fold_metrics": [
    {
      "fold": 0,
      "n_train": 3311,
      "n_val": 828,
      "n_train_clusters": 2383,
      "n_val_clusters": 594,
      "rae": 0.5197979138364673,
      "rae_ci_lo": 0.4855618753962698,
      "rae_ci_hi": 0.5565585606682509,
      "mae": 0.46827821802977776,
      "best_model": "WeightedEnsemble_L3",
      "wall_time_s": 1796.5914998054504
    },
    {
      "fold": 1,
      "n_train": 3311,
      "n_val": 828,
      "n_train_clusters": 2381,
      "n_val_clusters": 596,
      "rae": 0.5482368259044024,
      "rae_ci_lo": 0.512933151063601,
      "rae_ci_hi": 0.5871956023968553,
      "mae": 0.5078354029494208,
      "best_model": "WeightedEnsemble_L3",
      "wall_time_s": 1862.266589164734
    },
    {
      "fold": 2,
      "n_train": 3311,
      "n_val": 828,
      "n_train_clusters": 2381,
      "n_val_clusters": 596,
      "rae": 0.5759433613544955,
      "rae_ci_lo": 0.5440667996927114,
      "rae_ci_hi": 0.614263581477077,
      "mae": 0.5030938650559688,
      "best_model": "WeightedEnsemble_L2",
      "wall_time_s": 1793.9536635875702
    },
    {
      "fold": 3,
      "n_train": 3311,
      "n_val": 828,
      "n_train_clusters": 2381,
      "n_val_clusters": 596,
      "rae": 0.5720601304152643,
      "rae_ci_lo": 0.5365174789061299,
      "rae_ci_hi": 0.6069151375922356,
      "mae": 0.523921024829876,
      "best_model": "WeightedEnsemble_L3",
      "wall_time_s": 1800.4484641551971
    },
    {
      "fold": 4,
      "n_train": 3312,
      "n_val": 827,
      "n_train_clusters": 2382,
      "n_val_clusters": 595,
      "rae": 0.5371809509817924,
      "rae_ci_lo": 0.5029842132409275,
      "rae_ci_hi": 0.5756684027665804,
      "mae": 0.5003589584807243,
      "best_model": "WeightedEnsemble_L3",
      "wall_time_s": 1800.5526711940765
    }
  ],
  "wall_time_total_s": 12653.506701946259
}