Hugging Face's logo

AI4deeperScience
/
chromatography-rt-prediction

PyTorch
Joblib
chromatography
retention-time
graph-neural-network
reproducibility
Model card Files
xet
 Community
chromatography-rt-prediction
File size: 2,372 Bytes
6cf9dac
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
{
  "primary_model_predeclared": "fingerprint_plus_descriptors_et",
  "metrics": {
    "descriptor_only_ridge": {
      "n": 755,
      "r2": 0.6549876049325366,
      "mae": 1.5334027727076927,
      "rmse": 1.9763722585897212,
      "bias": -0.9584586801423178,
      "calibration_slope": 0.7432543132266595,
      "calibration_intercept": 1.1417460724390367
    },
    "descriptor_only_et": {
      "n": 755,
      "r2": 0.7927499874588876,
      "mae": 1.174549857469589,
      "rmse": 1.531788070799398,
      "bias": -0.6615662156789585,
      "calibration_slope": 0.8568893134791333,
      "calibration_intercept": 0.5090931545080265
    },
    "fingerprint_no_lab_et": {
      "n": 755,
      "r2": 0.1580917669816242,
      "mae": 2.3892351397706144,
      "rmse": 3.0873351573369847,
      "bias": 0.0197202012858626,
      "calibration_slope": 0.3317890644890706,
      "calibration_intercept": 5.485750809721414
    },
    "fingerprint_only_et": {
      "n": 755,
      "r2": 0.469722026442444,
      "mae": 1.8334983469889594,
      "rmse": 2.45020935819713,
      "bias": -0.31312466554967405,
      "calibration_slope": 0.9470745005450408,
      "calibration_intercept": 0.11981108065499385
    },
    "fingerprint_plus_descriptors_et": {
      "n": 755,
      "r2": 0.8295076956508632,
      "mae": 0.9709106367906593,
      "rmse": 1.3893248079608502,
      "bias": -0.029991060497377105,
      "calibration_slope": 0.9503343444640431,
      "calibration_intercept": 0.37627884458877703
    },
    "fingerprint_no_lab_plus_lab_affine": {
      "n": 755,
      "r2": 0.6248475128565931,
      "mae": 1.6558392433807299,
      "rmse": 2.060892388601334,
      "bias": -0.10772461597374951,
      "calibration_slope": 0.667775177343711,
      "calibration_intercept": 2.609906827954704
    },
    "lab_median": {
      "n": 755,
      "r2": 0.3359420336076675,
      "mae": 2.157773187562914,
      "rmse": 2.7419175783172145,
      "bias": -0.8030153888609272,
      "calibration_slope": 0.6254978621783458,
      "calibration_intercept": 2.260448615499457
    }
  },
  "feature_dimensions": {
    "descriptor_only": 28,
    "fingerprint_only": 2071,
    "fingerprint_plus_descriptors": 2076
  },
  "selection_rule": "No outer-test model selection; all fixed models are reported."
}