96 citations · 115 across the 2 of their papers we have counts for
2 papers
physics.comp-ph2020★ 19 cited
Machine Learning with bond information for local structure optimizations in surface science
Estefanía Garijo del Río, Sami Kaappa, José A. Garrido Torres +2
Local optimization of adsorption systems inherently involves different scales: within the substrate, within the molecule, and between molecule and substrate. In this work, we show…
physics.comp-ph2018★ 96 cited
A local Bayesian optimizer for atomic structures
Estefanía Garijo del Río, Jens Jørgen Mortensen, Karsten W. Jacobsen
A local optimization method based on Bayesian Gaussian Processes is developed and applied to atomic structures. The method is applied to a variety of systems including molecules, c…