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Active learning in Gaussian process interpolation of potential energy surfaces (2018)
Journal Article
Uteva, E., Graham, R. S., Wilkinson, R. D., & Wheatley, R. J. (2018). Active learning in Gaussian process interpolation of potential energy surfaces. Journal of Chemical Physics, 149(17), 174114. https://doi.org/10.1063/1.5051772

© 2018 Author(s). Three active learning schemes are used to generate training data for Gaussian process interpolation of intermolecular potential energy surfaces. These schemes aim to achieve the lowest predictive error using the fewest points and th... Read More about Active learning in Gaussian process interpolation of potential energy surfaces.