117 citations · 1.1k across the 40 of their papers we have counts for
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stat.ML2022★ 12 cited
The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces
Sergei Manzhos, Manabu Ihara
Kernel based methods including Gaussian process regression (GPR) and generally kernel ridge regression (KRR) have been finding increasing use in computational chemistry, including…
cond-mat.mtrl-sci2022
Non-invasive improvement of machining by reversible electrochemical doping: a proof of principle with computational modeling
Anastassia Sorkin, Yunfa Guo, Manabu Ihara +2
We propose that the machinability of hard ceramics can be improved by reversible electrochemical doping. On the example of TiO2, we show in a combined density functional theory-mol…
stat.ME2022★ 25 cited
On the optimization of hyperparameters in Gaussian process regression with the help of low-order high-dimensional model representation
Sergei Manzhos, Manabu Ihara
When the data are sparse, optimization of hyperparameters of the kernel in Gaussian process regression by the commonly used maximum likelihood estimation (MLE) criterion often lead…