207 citations · 227 across the 3 of their papers we have counts for
3 papers
Discovering Melting Temperature Prediction Models of Inorganic Solids by Combining Supervised and Unsupervised Learning
Vahe Gharakhanyan, Luke J. Wirth, Jose A. Garrido Torres +5
The melting temperature is important for materials design because of its relationship with thermal stability, synthesis, and processing conditions. Current empirical and computatio…
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…
Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model
José A. Garrido Torres, Paul C. Jennings, Martin H. Hansen +2
We present the incorporation of a surrogate Gaussian Process Regression (GPR) atomistic model to greatly accelerate the rate of convergence of classical Nudged Elastic Band (NEB) c…