42 citations · 82 across the 3 of their papers we have counts for
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physics.chem-ph2022★ 4 cited
Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene
Zeyuan Tang, Bjørk Hammer
Dimerization of polycyclic aromatic hydrocarbons (PAHs) is an important, yet poorly understood, step in the on-surface synthesis of graphene (nanoribbon), soot formation, and growt…
physics.chem-ph2021
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…
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…