Figure 7

Mean of the absolute error, on a logarithmic scale, for diffusion coefficients determined by SVR with RBF kernel, GPR with squared exponential covariance function and the Nicholson-Shain equation for the E _qr mechanism depending on the rate constant k _s . Shading around curves represent 95% confidence intervals for the mean. The dotted line indicates the spacing used for the diffusion coefficients in the simulated data; PCA preprocessing was used for predicting coefficients with SVR and GPR.