193 citations · 1.2k across the 22 of their papers we have counts for
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physics.chem-ph2020★ 75 cited
Global optimization of atomistic structure enhanced by machine learning
Malthe K. Bisbo, Bjørk Hammer
Global Optimization with First-principles Energy Expressions (GOFEE) is an efficient method for identifying low energy structures in computationally expensive energy landscapes suc…
cond-mat.mtrl-sci2020★ 36 cited
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…