artifacts/scaffold_aware/repeat_3/metrics.json

{
  "primary_model_predeclared": "stack_all_plus_descriptors",
  "metrics": {
    "gat": {
      "n": 755,
      "r2": 0.8955745855694743,
      "mae": 0.852130371687428,
      "rmse": 1.087312804223501,
      "bias": -0.5336185771108463,
      "calibration_slope": 0.8750068461730875,
      "calibration_intercept": 0.48883760811250526
    },
    "gcn": {
      "n": 755,
      "r2": 0.9078279521656851,
      "mae": 0.7586792930072507,
      "rmse": 1.021529744668427,
      "bias": -0.4347657652090717,
      "calibration_slope": 0.8728176699767796,
      "calibration_intercept": 0.6055980947462769
    },
    "fpnn": {
      "n": 755,
      "r2": 0.8687302659384862,
      "mae": 0.8184743829120863,
      "rmse": 1.2190841962466525,
      "bias": 0.05875746888040707,
      "calibration_slope": 0.9651895398596172,
      "calibration_intercept": 0.3435104268727531
    },
    "arithmetic_mean": {
      "n": 755,
      "r2": 0.9224807720525319,
      "mae": 0.685558490405809,
      "rmse": 0.9368199225281878,
      "bias": -0.3032089578131703,
      "calibration_slope": 0.9043380186698281,
      "calibration_intercept": 0.47931537657717793
    },
    "stack_all_base_only": {
      "n": 755,
      "r2": 0.921548268655503,
      "mae": 0.6773317206381659,
      "rmse": 0.9424377305276482,
      "bias": -0.2961844370738217,
      "calibration_slope": 0.9470978205105032,
      "calibration_intercept": 0.13656054914946
    },
    "stack_all_plus_descriptors": {
      "n": 755,
      "r2": 0.9248691026030714,
      "mae": 0.6680274865919397,
      "rmse": 0.9222755314963064,
      "bias": -0.32512293684993954,
      "calibration_slope": 0.9444714119235643,
      "calibration_intercept": 0.12910632769116223
    },
    "stack_gat_gcn": {
      "n": 755,
      "r2": 0.9002324832589087,
      "mae": 0.8059969805174219,
      "rmse": 1.0627863793168837,
      "bias": -0.4427682127683698,
      "calibration_slope": 0.8317443336762352,
      "calibration_intercept": 0.9335795428042153
    },
    "stack_gat_fpnn": {
      "n": 755,
      "r2": 0.9019841166581886,
      "mae": 0.7955368583179866,
      "rmse": 1.0534153141703704,
      "bias": -0.364808490791606,
      "calibration_slope": 0.8573092091902812,
      "calibration_intercept": 0.8024160904829875
    },
    "stack_gcn_fpnn": {
      "n": 755,
      "r2": 0.9038543808783556,
      "mae": 0.7685238164863358,
      "rmse": 1.043316675313427,
      "bias": -0.3583809716929335,
      "calibration_slope": 0.8627309302047868,
      "calibration_intercept": 0.7644934030614448
    }
  },
  "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."
}