Outlier-Robust Surrogate Modeling of Ion–Solid Interaction Simulations †

Data for complex plasma–wall interactions require long-running and expensive computer simulations. Furthermore, the number of input parameters is large, which results in low coverage of the (physical) parameter space. Unpredictable occasions of outliers create a need to conduct the exploration of this multi-dimensional space using robust analysis tools. We restate the Gaussian process (GP) method as a Bayesian adaptive exploration method for establishing surrogate surfaces in the variables of interest. On this basis, we expand the analysis by the Student-t process (TP) method in order to improve the robustness of the result with respect to outliers. The most obvious difference between both methods shows up in the marginal likelihood for the hyperparameters of the covariance function, where the TP method features a broader marginal probability distribution in the presence of outliers. Eventually, we provide first investigations, with a mixture likelihood of two Gaussians within a Gaussian process ansatz for describing either outlier or non-outlier behavior. The parameters of the two Gaussians are set such that the mixture likelihood resembles the shape of a Student-t likelihood.