42 citations · 82 across the 3 of their papers we have counts for
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physics.chem-ph2019
Efficient global structure optimization with a machine learned surrogate model
Malthe K. Bisbo, Bjørk Hammer
We propose a scheme for global optimization with first-principles energy expressions (GOFEE) of atomistic structure. While unfolding its search, the method actively learns a surrog…
cond-mat.mtrl-sci2019
Atomistic structure learning
Mathias S. Jørgensen, Henrik L. Mortensen, Søren A. Meldgaard +4
One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning a…