44 citations · 85 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2019★ 41 cited
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…
physics.comp-ph2018★ 44 cited
Machine learning enhanced global optimization by clustering local environments to enable bundled atomic energies
Søren A. Meldgaard, Esben L. Kolsbjerg, Bjørk Hammer
We show how to speed up global optimization of molecular structures using machine learning methods. To represent the molecular structures we introduce the auto-bag feature vector t…