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. 2020 Mar 5;12:16. doi: 10.1186/s13321-020-00421-y

Table 2.

Statistical results of the seven classification models based on 144 molecular features for the training (random fivefold cross-validation) and test sets

Training set (random fivefold cross-validation) Test set
GA BA MCC AUC GA BA MCC AUC
SVM 0.902 0.893 0.793 0.947 0.911 0.905 0.812 0.958
DNN 0.894 0.892 0.780 0.950 0.907 0.904 0.806 0.960
XGBoost 0.902 0.894 0.793 0.956 0.891 0.883 0.770 0.957
SGB 0.901 0.894 0.792 0.952 0.886 0.879 0.759 0.958
RLR 0.875 0.872 0.740 0.932 0.873 0.867 0.734 0.936
k-NN 0.863 0.862 0.717 0.913 0.857 0.856 0.705 0.917
NB 0.826 0.834 0.654 0.898 0.780 0.793 0.572 0.888
Consensus1 0.902 0.893 0.793 NA 0.903 0.897 0.797 NA
Consensus2 0.901 0.895 0.793 0.956 0.909 0.903 0.808 0.963

NA not available