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Interpolation of intermolecular potentials using Gaussian processes

Uteva, Elena; Graham, Richard Stuart; Wilkinson, Richard D.; Wheatley, Richard J.


Elena Uteva

Professor of Applied Mathematics

Richard D. Wilkinson

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Associate Professor & Reader in Theoretical Chemistry


A procedure is proposed to produce intermolecular potential energy surfaces from limited data. The procedure involves generation of geometrical configurations using a Latin hypercube design, with a maximin criterion, based on inverse internuclear distances. Gaussian processes are used to interpolate the data, using over-specified inverse molecular distances as covariates, greatly improving the interpolation. Symmetric covariance functions are specified so that the interpolation surface obeys all relevant symmetries, reducing prediction errors. The interpolation scheme can be applied to many important molecular interactions with trivial modifications. Results are presented for three systems involving CO2, a system with a deep energy minimum (HF - HF) and a system with 48 symmetries (CH4 - N2). In each case the procedure accurately predicts an independent test set. Training this method with high-precision ab initio evaluations of the CO2 - CO interaction enables a parameter-free, first-principles prediction of the CO2 - CO cross virial coefficient that agree very well with experiments.


Uteva, E., Graham, R. S., Wilkinson, R. D., & Wheatley, R. J. (2017). Interpolation of intermolecular potentials using Gaussian processes. Journal of Chemical Physics, 147(16), Article 161706.

Journal Article Type Article
Acceptance Date Jun 5, 2017
Online Publication Date Jun 26, 2017
Publication Date Oct 28, 2017
Deposit Date Jun 8, 2017
Publicly Available Date Jun 26, 2017
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 147
Issue 16
Article Number 161706
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Additional Information Interpolation of intermolecular potentials using Gaussian processes, Elena Uteva, Richard S. Graham, Richard D. Wilkinson, and Richard J. Wheatley. Journal of Chemical Physics 147, 161706 (2017); doi:10.1063/1.4986489.


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