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. Author manuscript; available in PMC: 2019 Jul 15.
Published in final edited form as: Anal Chem. 2019 Apr 1;91(8):5191–5199. doi: 10.1021/acs.analchem.8b05821

Table 4.

Model Performances on CCS Prediction after Training the Feature Learning Section of the Network on a Multi-Output Problema

data set R2 median relative error (%)
global 0.968 2.55
MetCCS test pos. 0.928 2.43
MetCCS test neg. 0.941 2.37
Astarita pos. 0.878 4.27
Astarita neg. 0.945 2.89
Baker 0.950 2.15
McLean 0.986 1.50
a

The dataset split is identical to the single split previously used.