artifacts/scaffold_aware/repeat_2/metrics.json

{
  "primary_model_predeclared": "stack_all_plus_descriptors",
  "metrics": {
    "gat": {
      "n": 755,
      "r2": 0.9052566271003927,
      "mae": 0.7856904086687707,
      "rmse": 1.017748432339866,
      "bias": -0.4137189574589003,
      "calibration_slope": 0.879518151425356,
      "calibration_intercept": 0.5666446552215793
    },
    "gcn": {
      "n": 755,
      "r2": 0.927768610375894,
      "mae": 0.6654180869361422,
      "rmse": 0.8886464418363045,
      "bias": -0.30230659159603496,
      "calibration_slope": 0.9023656408026126,
      "calibration_intercept": 0.49214646699223
    },
    "fpnn": {
      "n": 755,
      "r2": 0.8683572504874754,
      "mae": 0.8274407059941071,
      "rmse": 1.1996774440762368,
      "bias": 0.023610734781682095,
      "calibration_slope": 0.9615396066176409,
      "calibration_intercept": 0.33656385301079056
    },
    "arithmetic_mean": {
      "n": 755,
      "r2": 0.9302708933017139,
      "mae": 0.642002104765532,
      "rmse": 0.8731182620690937,
      "bias": -0.23080493809108435,
      "calibration_slope": 0.9144744662818699,
      "calibration_intercept": 0.46511832507486717
    },
    "stack_all_base_only": {
      "n": 755,
      "r2": 0.9313752892732767,
      "mae": 0.6231559151991658,
      "rmse": 0.8661762762350435,
      "bias": -0.1506202333382588,
      "calibration_slope": 0.9463664571148401,
      "calibration_intercept": 0.28579715638308834
    },
    "stack_all_plus_descriptors": {
      "n": 755,
      "r2": 0.9281052944756719,
      "mae": 0.6587278840735695,
      "rmse": 0.8865729486316838,
      "bias": -0.2405002507959763,
      "calibration_slope": 0.9248004779052144,
      "calibration_intercept": 0.3714000148860798
    },
    "stack_gat_gcn": {
      "n": 755,
      "r2": 0.9094043761177006,
      "mae": 0.7681125504554076,
      "rmse": 0.9952212288441842,
      "bias": -0.30297396298309515,
      "calibration_slope": 0.8079383390176308,
      "calibration_intercept": 1.2598362532083869
    },
    "stack_gat_fpnn": {
      "n": 755,
      "r2": 0.9010415171162713,
      "mae": 0.7947558236914999,
      "rmse": 1.0401417661934866,
      "bias": -0.25989624665200445,
      "calibration_slope": 0.8077399924133057,
      "calibration_intercept": 1.304527920486274
    },
    "stack_gcn_fpnn": {
      "n": 755,
      "r2": 0.9089333129555606,
      "mae": 0.756446118870355,
      "rmse": 0.9978052621929515,
      "bias": -0.2270497428242046,
      "calibration_slope": 0.819040735143501,
      "calibration_intercept": 1.2454200170733587
    }
  },
  "feature_dimensions": {
    "stack_all_base_only": 3,
    "stack_all_plus_descriptors": 8,
    "stack_gat_gcn": 2,
    "stack_gat_fpnn": 2,
    "stack_gcn_fpnn": 2
  },
  "selection_rule": "No outer-test model selection; all fixed ablations are reported."
}