Global descriptors of a water molecule for machine learning of potential energy surfaces

Abstract

Machine learning of multi-dimensional potential energy surfaces, from purely ab initio datasets, has seen substantial progress in the past years. Gaussian processes, a popular regression method, have been very successful at producing realistic potential energy surfaces from sparse datasets allowing to reduce the computational cost of highly accurate models. However, there are many choices one has to take in the design of the kernel and the feature space which can substantially change the performance and the characteristic of the model. In this study we explore different Gaussian processes set ups and, more specifically, how the permutational invariance of the target surface is controlled through the feature space selection.