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chromatography-rt-prediction

PyTorch
Joblib
chromatography
retention-time
graph-neural-network
reproducibility
Model card Files
xet
 Community
chromatography-rt-prediction
File size: 2,371 Bytes
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{
  "primary_model_predeclared": "fingerprint_plus_descriptors_et",
  "metrics": {
    "descriptor_only_ridge": {
      "n": 755,
      "r2": 0.6472904802180963,
      "mae": 1.5268140410227866,
      "rmse": 1.9636976180170096,
      "bias": -0.8690388373073398,
      "calibration_slope": 0.7254005666853075,
      "calibration_intercept": 1.365383159593955
    },
    "descriptor_only_et": {
      "n": 755,
      "r2": 0.7856080340462093,
      "mae": 1.1616402779285793,
      "rmse": 1.530982674082865,
      "bias": -0.5944357835150883,
      "calibration_slope": 0.8359485972058344,
      "calibration_intercept": 0.740454309305015
    },
    "fingerprint_no_lab_et": {
      "n": 755,
      "r2": 0.04622602641119633,
      "mae": 2.459426220966685,
      "rmse": 3.2291539920338845,
      "bias": 0.19184491138056553,
      "calibration_slope": 0.40308219395839995,
      "calibration_intercept": 5.048979028743831
    },
    "fingerprint_only_et": {
      "n": 755,
      "r2": 0.5377926127036947,
      "mae": 1.6367073426589425,
      "rmse": 2.2479386979251537,
      "bias": 0.17559232056402868,
      "calibration_slope": 0.8825854497665596,
      "calibration_intercept": 1.1309972557854788
    },
    "fingerprint_plus_descriptors_et": {
      "n": 755,
      "r2": 0.8042172729174755,
      "mae": 0.9784261104601888,
      "rmse": 1.4630299248562042,
      "bias": 0.026647207142825043,
      "calibration_slope": 0.9132422532368442,
      "calibration_intercept": 0.73259701712306
    },
    "fingerprint_no_lab_plus_lab_affine": {
      "n": 755,
      "r2": 0.5338423819598639,
      "mae": 1.633681868968718,
      "rmse": 2.257524204989089,
      "bias": -0.005987891388552659,
      "calibration_slope": 0.7230371129431625,
      "calibration_intercept": 2.2476655837658495
    },
    "lab_median": {
      "n": 755,
      "r2": 0.33460484250795,
      "mae": 2.1545862503443707,
      "rmse": 2.6971545980184786,
      "bias": -0.9051028060794702,
      "calibration_slope": 0.6139351208124874,
      "calibration_intercept": 2.236316125033318
    }
  },
  "feature_dimensions": {
    "descriptor_only": 28,
    "fingerprint_only": 2071,
    "fingerprint_plus_descriptors": 2076
  },
  "selection_rule": "No outer-test model selection; all fixed models are reported."
}