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. 2024 Jan 3;9(2):2874–2883. doi: 10.1021/acsomega.3c08303

Table 3. Performance of Different Features Using ML Classifiers over Both 10-Fold CV and Independent Test with SMOTETomeka.

    10-fold CV test
independent test
features descriptor classifier Acc (%) Sn (%) Sp (%) MCC AUC Acc (%) Sn (%) Sp (%) MCC AUC
DDE KTBoost 96.02 95.43 96.60 0.924 0.990 89.94 66.66 94.08 0.607 0.936
  Hist-GBoost 96.24 95.14 97.33 0.930 0.993 90.95 53.33 97.63 0.606 0.949
  SVM 92.10 84.21 100.00 0.853 0.997 90.04 36.66 100.00 0.574 0.986
  XGBoost-RFC 95.43 93.67 97.19 0.941 0.990 89.94 63.33 94.67 0.596 0.913
  CatBoost 96.90 96.02 97.78 0.941 0.995 93.46 73.33 97.04 0.735 0.956
  CDF 97.71 98.38 97.05 0.955 0.997 95.97 76.66 99.40 0.835 0.980
RCEMT KTBoost 97.82 97.49 95.15 0.936 0.996 96.48 93.33 97.04 0.869 0.991
  Hist-GBoost 97.63 98.68 96.60 0.949 0.997 94.47 80.00 97.04 0.781 0.991
  SVM 96.30 97.49 95.11 0.927 0.992 95.97 90.00 97.04 0.847 0.991
  XGBoost-RFC 92.39 94.10 90.70 0.848 0.981 90.95 80.00 92.89 0.667 0.966
  CatBoost 97.41 98.97 95.86 0.950 0.997 96.98 93.33 97.63 0.886 0.994
  CDF 96.01 97.05 94.98 0.921 0.993 93.96 90.00 94.67 0.787 0.987
ExPseAAC KTBoost 97.05 98.23 95.87 0.941 0.997 95.47 90.00 96.44 0.831 0.991
  Hist-GBoost 96.67 99.11 96.22 0.953 0.999 93.97 86.66 97.63 0.842 0.989
  SVM 90.30 80.61 100 0.822 0.999 95.47 83.33 97.63 0.821 0.982
  XGBoost-RFC 93.84 58.48 100 0.735 0.953 93.96 63.33 97.89 0.746 0.990
  CatBoost 98.15 99.41 96.90 0.963 0.999 97.48 93.33 98.22 0.903 0.996
  CDF 96.09 96.46 95.71 0.923 0.995 95.97 93.33 96.44 0.853 0.992
a

Best results are highlighted in bold.