artifacts/scaffold_aware/repeat_1/metrics.json

{
  "primary_model_predeclared": "stack_all_plus_descriptors",
  "metrics": {
    "gat": {
      "n": 755,
      "r2": 0.91116372989981,
      "mae": 0.8274036426417875,
      "rmse": 1.0607134873263382,
      "bias": -0.47229443764844475,
      "calibration_slope": 0.918452454635788,
      "calibration_intercept": 0.22850049963856983
    },
    "gcn": {
      "n": 755,
      "r2": 0.9183900718414933,
      "mae": 0.7595334941977697,
      "rmse": 1.01665694305067,
      "bias": -0.4081797424531141,
      "calibration_slope": 0.8780736461740213,
      "calibration_intercept": 0.639618460441775
    },
    "fpnn": {
      "n": 755,
      "r2": 0.8908691753809668,
      "mae": 0.777164862803276,
      "rmse": 1.175646219316405,
      "bias": -0.024111713005217496,
      "calibration_slope": 0.9718850490425908,
      "calibration_intercept": 0.21749967094297334
    },
    "arithmetic_mean": {
      "n": 755,
      "r2": 0.9317744536598535,
      "mae": 0.6850371705512074,
      "rmse": 0.9295578958632245,
      "bias": -0.3015286310355921,
      "calibration_slope": 0.9228037166174671,
      "calibration_intercept": 0.3618728770077727
    },
    "stack_all_base_only": {
      "n": 755,
      "r2": 0.9324973879518642,
      "mae": 0.6808260039514794,
      "rmse": 0.9246198704236903,
      "bias": -0.2972738525592868,
      "calibration_slope": 0.961773933150449,
      "calibration_intercept": 0.031229402822778616
    },
    "stack_all_plus_descriptors": {
      "n": 755,
      "r2": 0.9323638193624239,
      "mae": 0.6842701862357233,
      "rmse": 0.9255341990363235,
      "bias": -0.30797418720512626,
      "calibration_slope": 0.959610120044677,
      "calibration_intercept": 0.03912422346932366
    },
    "stack_gat_gcn": {
      "n": 755,
      "r2": 0.9073635202893898,
      "mae": 0.8336864622761365,
      "rmse": 1.0831633447472484,
      "bias": -0.46662365385889715,
      "calibration_slope": 0.8249042387960639,
      "calibration_intercept": 1.0380963526611935
    },
    "stack_gat_fpnn": {
      "n": 755,
      "r2": 0.9093622181774602,
      "mae": 0.8259165556625324,
      "rmse": 1.0714146179108104,
      "bias": -0.43108336421371496,
      "calibration_slope": 0.846482531222801,
      "calibration_intercept": 0.8881993244764179
    },
    "stack_gcn_fpnn": {
      "n": 755,
      "r2": 0.9142476441890048,
      "mae": 0.7851872607890018,
      "rmse": 1.0421397541943045,
      "bias": -0.420632896739945,
      "calibration_slope": 0.8660143906282229,
      "calibration_intercept": 0.7307989004734673
    }
  },
  "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."
}