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admet-multitask-gnn

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admet-multitask-gnn
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{
  "tasks": [
    "bbb_martins",
    "herg",
    "ames",
    "cyp2d6_veith",
    "solubility_aqsoldb",
    "ld50_zhu"
  ],
  "task_type": {
    "bbb_martins": "classification",
    "herg": "classification",
    "ames": "classification",
    "cyp2d6_veith": "classification",
    "solubility_aqsoldb": "regression",
    "ld50_zhu": "regression"
  },
  "task_metric": {
    "bbb_martins": "roc-auc",
    "herg": "roc-auc",
    "ames": "roc-auc",
    "cyp2d6_veith": "pr-auc",
    "solubility_aqsoldb": "mae",
    "ld50_zhu": "mae"
  },
  "atom_feat_dim": 44,
  "bond_feat_dim": 7,
  "hidden_dim": 128,
  "num_layers": 4,
  "dropout": 0.1,
  "reg_stats": {
    "solubility_aqsoldb": {
      "mean": -2.5785109996795654,
      "std": 2.251413106918335
    },
    "ld50_zhu": {
      "mean": 2.472342014312744,
      "std": 0.9271544218063354
    }
  },
  "test_scores_gnn": {
    "bbb_martins": 0.8467401500938088,
    "herg": 0.7751104565537555,
    "ames": 0.8243601793651727,
    "cyp2d6_veith": 0.6720729280809565,
    "solubility_aqsoldb": 0.9549857378005981,
    "ld50_zhu": 0.6212259531021118
  },
  "test_scores_rf_baseline": {
    "bbb_martins": 0.8721075672295185,
    "herg": 0.7918998527245951,
    "ames": 0.8147721709843545,
    "cyp2d6_veith": 0.6326637088310753,
    "solubility_aqsoldb": 1.4511354366034017,
    "ld50_zhu": 0.6788205191015927
  }
}