44 citations · 121 across the 3 of their papers we have counts for
4 papers
Generating stable molecules using imitation and reinforcement learning
Søren Ager Meldgaard, Jonas Köhler, Henrik Lund Mortensen +3
Chemical space is routinely explored by machine learning methods to discover interesting molecules, before time-consuming experimental synthesizing is attempted. However, these met…
Atomistic Structure Learning Algorithm with surrogate energy model relaxation
Henrik Lund Mortensen, Søren Ager Meldgaard, Malthe Kjær Bisbo +2
The recently proposed Atomistic Structure Learning Algorithm (ASLA) builds on neural network enabled image recognition and reinforcement learning. It enables fully autonomous struc…
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…
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…