2 papers
physics.chem-ph2015
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
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…