{
  "cv_scheme": "Butina T=0.4 ECFP4 GroupKFold, 5 folds",
  "n_seeds": 5,
  "pretrain_epochs": 30,
  "finetune_epochs": 50,
  "head1_weight": 4.0,
  "architecture": {
    "type": "D-MPNN (BondMessagePassing)",
    "hidden_dim": 300,
    "n_layers_ffn": 3,
    "dropout": 0.1,
    "n_tasks": 5
  },
  "heads": {
    "0": "pEC50 regression (OpenADMET DRC)",
    "1": "NCATS qHTS binary Active/Inactive (AID 1346982)",
    "2": "NCATS qHTS LogAC50 regression (AID 1346985)",
    "3": "Tox21 SR-ARE binary (SR-PXR absent, using proxy)",
    "4": "Octant CYP3A4 pIC50 regression (D13; train-overlap dropped at load)"
  },
  "fold_metrics": [
    {
      "fold": 0,
      "n_train": 3311,
      "n_val": 828,
      "n_train_groups": 2383,
      "n_val_groups": 594,
      "rae": 0.5682708815339879,
      "mae": 0.5119467944741826,
      "r2": 0.6138160216641734,
      "spearman": 0.741523072693424,
      "kendall": 0.5507837721417774
    },
    {
      "fold": 1,
      "n_train": 3311,
      "n_val": 828,
      "n_train_groups": 2381,
      "n_val_groups": 596,
      "rae": 0.560549806313378,
      "mae": 0.5192409982543061,
      "r2": 0.6236722677710318,
      "spearman": 0.7426413927739973,
      "kendall": 0.549861790696147
    },
    {
      "fold": 2,
      "n_train": 3311,
      "n_val": 828,
      "n_train_groups": 2381,
      "n_val_groups": 596,
      "rae": 0.5675305409226626,
      "mae": 0.49574515920906254,
      "r2": 0.6286713819844247,
      "spearman": 0.7467896395351352,
      "kendall": 0.5589634811947638
    },
    {
      "fold": 3,
      "n_train": 3311,
      "n_val": 828,
      "n_train_groups": 2381,
      "n_val_groups": 596,
      "rae": 0.5657875647059357,
      "mae": 0.5181762982180799,
      "r2": 0.6233328977318449,
      "spearman": 0.7541874598797262,
      "kendall": 0.5609337947916323
    },
    {
      "fold": 4,
      "n_train": 3312,
      "n_val": 827,
      "n_train_groups": 2382,
      "n_val_groups": 595,
      "rae": 0.5438529450281302,
      "mae": 0.5065736092160373,
      "r2": 0.6348548795188791,
      "spearman": 0.7565484208281581,
      "kendall": 0.5608041514606256
    }
  ],
  "aggregate": {
    "rae": 0.5609142214911791,
    "mae": 0.5103374810221128,
    "r2": 0.62500651385482,
    "spearman": 0.747797491142645,
    "kendall": 0.5554173431505792
  },
  "test_preds": {
    "min": 2.471147060394287,
    "max": 6.155973052978515,
    "mean": 4.85784744231092
  },
  "data_counts": {
    "train_openadmet": 4139,
    "ncats_binary_post_dedup": 8571,
    "ncats_logac50_post_dedup": 644,
    "tox21_post_dedup": 5928,
    "octant_cyp3a4_post_dedup": 1067,
    "combined_total": 13582
  }
}