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. 2021 Jun 21;61(7):3722–3733. doi: 10.1021/acs.jcim.1c00293

Table 2. Modeling Strategies Evaluated in the Studya.

strategy aggregated models proper training set calibration set exchangeable
CCPnew 10 Inline graphicAnew Inline graphicAnew ×
CCPold 10 Inline graphicAold Inline graphicAold  
CCPpool 10 Inline graphic(AoldAnew) Inline graphic(AoldAnew)  
ICPoldnew 1 Aold Anew ×
CCPAT 10 Inline graphicAnew ∪ ∀Aold Inline graphicAnew ×
CCPAT2 10 Inline graphicAold Inline graphicAold ∪ ∀Anew  
a

The Inline graphicA and Inline graphicA notation should be interpreted as 1 or 9 parts of a 10-fold split of the data set A, where the folds are shifted for each ICP model in a similar fashion as in cross-validation test-train splits. The last column indicates whether the model’s calibration set is exchangeable with the test data, i.e., theoretically guarantees valid models.