111 citations · 202 across the 5 of their papers we have counts for
Showing 2015 · physics.chem-phShow all
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physics.chem-ph2015★ 111 cited
Efficient non-parametric fitting of potential energy surfaces for polyatomic molecules with Gaussian processes
Jie Cui, Roman V. Krems
We explore the performance of a statistical learning technique based on Gaussian Process (GP) regression as an efficient non-parametric method for constructing multi-dimensional po…
physics.chem-ph2015★ 24 cited
Gaussian Process Model for Extrapolation of Scattering Observables for Complex Molecules: from Benzene to Benzonitrile
Jie Cui, Zhiying Li, Roman V. Krems
We consider a problem of extrapolating the collision properties of a large polyatomic molecule A-H to make predictions of the dynamical properties for another molecule related to A…
physics.chem-ph2015★ 61 cited
Gaussian Process Model for Collision Dynamics of Complex Molecules
Jie Cui, Roman V. Krems
We show that a Gaussian Process model can be combined with a small number (of order 100) of scattering calculations to provide a multi-dimensional dependence of scattering observab…