https://www.selleckchem.com/pr....oducts/cbl0137-cbl-0
The goal of the present work is to obtain accurate potential energy surfaces (PESs) for high-dimensional molecular systems with a small number of ab initio calculations in a system-agnostic way. We use probabilistic modeling based on Gaussian processes (GPs). We illustrate that it is possible to build an accurate GP model of a 51-dimensional PES based on 5000 randomly distributed ab initio calculations with a global accuracy of 20 000 cm-1). This opens the prospect for new applications of GPs, such as mapping out phase transiti
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