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AI4deeperScience
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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: 2,374 Bytes
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{
  "primary_model_predeclared": "fingerprint_plus_descriptors_et",
  "metrics": {
    "descriptor_only_ridge": {
      "n": 755,
      "r2": 0.6729530840277859,
      "mae": 1.6038680399696765,
      "rmse": 2.0352040599736045,
      "bias": -0.9680031456534641,
      "calibration_slope": 0.7558349685779872,
      "calibration_intercept": 1.1302772765027098
    },
    "descriptor_only_et": {
      "n": 755,
      "r2": 0.7938343905890753,
      "mae": 1.2486790703652069,
      "rmse": 1.615887205798025,
      "bias": -0.620617274329117,
      "calibration_slope": 0.8878075357165816,
      "calibration_intercept": 0.3435308264383092
    },
    "fingerprint_no_lab_et": {
      "n": 755,
      "r2": 0.1484502080239095,
      "mae": 2.527476930497501,
      "rmse": 3.2840363448304117,
      "bias": -0.13215931775359138,
      "calibration_slope": 0.367088928354588,
      "calibration_intercept": 5.30688698164915
    },
    "fingerprint_only_et": {
      "n": 755,
      "r2": 0.6478612398653143,
      "mae": 1.6246468974960546,
      "rmse": 2.111834335631517,
      "bias": -0.3197458326837011,
      "calibration_slope": 0.9601772845477448,
      "calibration_intercept": 0.02247853787385024
    },
    "fingerprint_plus_descriptors_et": {
      "n": 755,
      "r2": 0.845250860634625,
      "mae": 0.9668842537553833,
      "rmse": 1.3999645947315964,
      "bias": -0.17397530970348363,
      "calibration_slope": 0.9658069939123226,
      "calibration_intercept": 0.11986904151498985
    },
    "fingerprint_no_lab_plus_lab_affine": {
      "n": 755,
      "r2": 0.6291089541797033,
      "mae": 1.6995180323893495,
      "rmse": 2.167335305135877,
      "bias": -0.2430252515334777,
      "calibration_slope": 0.7207861217395551,
      "calibration_intercept": 2.1564543583684737
    },
    "lab_median": {
      "n": 755,
      "r2": 0.35829474633766656,
      "mae": 2.2697266474172184,
      "rmse": 2.8508261164160187,
      "bias": -1.2166379056953645,
      "calibration_slope": 0.6117015883020932,
      "calibration_intercept": 2.1202811874070107
    }
  },
  "feature_dimensions": {
    "descriptor_only": 28,
    "fingerprint_only": 2071,
    "fingerprint_plus_descriptors": 2076
  },
  "selection_rule": "No outer-test model selection; all fixed models are reported."
}