Iterative construction of composite kernels via BIC, combined with optimized training distributions, enables accurate 6D PES interpolation and extrapolation for H3O+ from limited low-energy ab initio data.
There is thus absolutely no information about this part of the 14 configuration space in the training set of energy points
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2019 1verdicts
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Interpolation and extrapolation of global potential energy surfaces for polyatomic systems by Gaussian processes with composite kernels
Iterative construction of composite kernels via BIC, combined with optimized training distributions, enables accurate 6D PES interpolation and extrapolation for H3O+ from limited low-energy ab initio data.