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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: 2,380 Bytes
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{
  "primary_model_predeclared": "fingerprint_plus_descriptors_et",
  "metrics": {
    "descriptor_only_ridge": {
      "n": 402,
      "r2": 0.8050577764811528,
      "mae": 1.2771985520889508,
      "rmse": 1.6069980413118181,
      "bias": -0.3375192136906866,
      "calibration_slope": 0.824295960804293,
      "calibration_intercept": 0.9413177223359759
    },
    "descriptor_only_et": {
      "n": 402,
      "r2": 0.9160940722283824,
      "mae": 0.786672036602383,
      "rmse": 1.0542866607622106,
      "bias": -0.09710358522247929,
      "calibration_slope": 0.9232936780578318,
      "calibration_intercept": 0.46119250276406193
    },
    "fingerprint_no_lab_et": {
      "n": 402,
      "r2": 0.367771733023987,
      "mae": 2.0556469817245975,
      "rmse": 2.8940054483095072,
      "bias": 0.2096579244183337,
      "calibration_slope": 0.5976655092755359,
      "calibration_intercept": 3.1379924677285556
    },
    "fingerprint_only_et": {
      "n": 402,
      "r2": 0.8442743063820981,
      "mae": 0.9521517758909083,
      "rmse": 1.4362912896849003,
      "bias": 0.033803303142497985,
      "calibration_slope": 0.9271433206061932,
      "calibration_intercept": 0.5640803136856282
    },
    "fingerprint_plus_descriptors_et": {
      "n": 402,
      "r2": 0.9531758494934698,
      "mae": 0.5666034201813677,
      "rmse": 0.7875848315689666,
      "bias": -0.002449886054562076,
      "calibration_slope": 0.9502005872689682,
      "calibration_intercept": 0.36000807839749216
    },
    "fingerprint_no_lab_plus_lab_affine": {
      "n": 402,
      "r2": 0.7405282335514272,
      "mae": 1.3049487974122838,
      "rmse": 1.8539902418547447,
      "bias": 0.16788912820882265,
      "calibration_slope": 0.8305655254516356,
      "calibration_intercept": 1.4010939269179248
    },
    "lab_median": {
      "n": 402,
      "r2": 0.42980649533990045,
      "mae": 2.1676878109452735,
      "rmse": 2.748359389292354,
      "bias": 0.19829975124378116,
      "calibration_slope": 0.5128770162462994,
      "calibration_intercept": 3.7437553188182906
    }
  },
  "feature_dimensions": {
    "descriptor_only": 28,
    "fingerprint_only": 2071,
    "fingerprint_plus_descriptors": 2076
  },
  "selection_rule": "No outer-test model selection; all fixed models are reported."
}