BDKRB1 encodes for a bradykinin receptor that belongs to the rhodopsin-like GPRs that function in the regulation of inflammation [ 54].
First we compared the accuracy of the diffusion coefficients calculated by the approach based on the Nicholson-Shain equation, SVR with linear kernel, SVR with RBF kernel (Table 1), GPR with linear covariance function, and GPR with squared exponential covariance function (Table 2) for each of the three reaction mechanisms (Figure 4).
Despite the difference of antenna design, the FDTD simulation well reproduces the variation of the SAR-GPR performance as a function of antenna spacing, which is observed in the laboratory experiments.
On simulated data the accuracy of diffusion coefficients estimated by SVR with RBF kernel and GPR with squared exponential covariance function is higher as compared to the Nicholson-Shain equation approach over a wide range of rate constants.
Based on the results with simulated data (Section"Estimation from simulated data") we used SVR with RBF kernel and GPR with squared exponential covariance function in conjunction with the PCA preprocessing method to estimate diffusion coefficients for the experimental data sets.
There is a significant difference between the means of the error distributions of SVR with linear/RBF kernel, and GPR with linear/squared exponential covariance function, as shown in Figure 4.
A small number of training samples are created by random approach with FEA codes for building the Gaussian process regression (GPR) surrogate model, and the highly nonlinear and implicit performance function is approximated by GPR with an explicit formulation under a small sample condition.
These results indicate that GPR with a squared exponential covariance function is better suited than SVR to reliably determine diffusion coefficients from experimental data.
It is therefore not surprising that the nonlinear functions estimated by SVR with RBF kernel and GPR with the squared exponential covariance function are better suited to describe the relationship between cyclic voltammogram and diffusion coefficient for all investigated mechanisms.
Only the training data set was used for the function estimation by SVR and GPR, while the performance of each algorithm was assessed on the test data set.
