{
  "seed": 42,
  "data_sha256": "8c06a76f0c6487d29ab0f903e6a7a7139f189ab3c1178f159c8be8964602f189",
  "audit": {
    "source_rows": 1128,
    "supported_rows_before_deduplication": 1069,
    "unique_molecules": 1059,
    "excluded_rows": 59
  },
  "split_sizes": {
    "train": 635,
    "validation": 212,
    "test": 212
  },
  "versions": {
    "numpy": "2.4.6",
    "pandas": "2.3.3",
    "scikit-learn": "1.9.1",
    "rdkit": "2026.9.1",
    "streamlit": "1.67.0",
    "torch": "2.15.0",
    "tensorflow": "2.21.0"
  },
  "scores": {
    "Mean baseline": {
      "MAE": 1.7876170702718766,
      "RMSE": 2.2117304230158203,
      "R\u00b2": -0.03402865738510896
    },
    "Random forest": {
      "MAE": 0.4851327869095002,
      "RMSE": 0.6621908225643621,
      "R\u00b2": 0.9073096533436698
    },
    "PyTorch": {
      "MAE": 0.514575753259209,
      "RMSE": 0.6735201008272151,
      "R\u00b2": 0.9041108840906897
    },
    "TensorFlow": {
      "MAE": 0.5241729362629495,
      "RMSE": 0.6905451905827141,
      "R\u00b2": 0.8992018871656542
    }
  }
}