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. Author manuscript; available in PMC: 2024 Apr 9.
Published in final edited form as: J Chem Inf Model. 2023 Sep 22;64(7):2405–2420. doi: 10.1021/acs.jcim.3c01023

Table 11.

Verifying Robustness on Simulated Outlier Datasets

data set method mean ACC mean macro-REC mean macro-PRE mean macro-F1 macro-AUC
two outliers PLPCA 1.0 1.0 1.0 1.0 1.0
RLSDSPCA13 1.0 1.0 1.0 1.0 1.0
SDSPCA11,13 0.9939 0.9923 0.9952 0.9935 0.9923
RgLPCA12,13 0.9939 0.9923 0.9952 0.9935 0.9923
gLSPCA13,41 0.9939 0.9923 0.9952 0.9935 0.9923
gLPCA12,13 0.9939 0.9923 0.9952 0.9935 0.9923
PCA13,42 0.9939 0.9923 0.9952 0.9935 0.9923
four outliers PLPCA 0.9939 0.9952 0.9923 0.9936 0.9952
RLSDSPCA13 0.9939 0.9952 0.9923 0.9936 0.9952
SDSPCA11,13 0.9878 0.9889 0.9867 0.9874 0.9889
RgLPCA12,13 0.9818 0.9813 0.9806 0.9808 0.9813
gLSPCA13,41 0.9878 0.9869 0.9869 0.9869 0.9869
gLPCA12,13 0.9818 0.9813 0.9806 0.9808 0.9813
PCA13,42 0.9818 0.9813 0.9806 0.9808 0.9813
eight outliers PLPCA 0.9939 0.9947 0.9933 0.9938 0.9947
RLSDSPCA13 0.9939 0.9947 0.9933 0.9938 0.9947
SDSPCA11,13 0.9818 0.9823 0.9811 0.9815 0.9823
RgLPCA12,13 0.9757 0.9756 0.9758 0.9754 0.9756
gLSPCA13,41 0.9818 0.9823 0.9811 0.9815 0.9823
gLPCA12,13 0.9757 0.9756 0.9758 0.9754 0.9756
PCA13,42 0.9757 0.9756 0.9758 0.9754 0.9756