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Bioactivity values in the dataset range from 2.030 to 11.570 p K i units.
Bioactivity values range from 4.50 to 10.52 p K i units.
As these GP models were trained with a noise deviation of 0.54 p K i units, the subtraction of the experimental uncertainty, 0.54 p K i units, from the RMSEPext gives a residual error arising from the modeling below 0.12 p K i units.
The highest mean RMSEPext value is between 0.70 and 0.75 p K i units, and the lowest mean R 0 ext 2 value is 0.62 (Figure 5).
However, the mean RMSEPext value increases up to 0.68 p K i units for the GPCRs dataset owing to its larger size and sparsity.
Nonetheless, a different picture is observed for RMSEPint, as the values for the radial, polynomial and Bessel kernels are 0.69, 0.64 and 0.70 p K i units.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com