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.
Behler, Neural network potential-energy surfaces in chemistry: a tool for large-scale simu- lations, Phys
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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.