Atomistic structure learning. - Mathias S. Jørgensen; Henrik L. Mortensen; Søren A. Meldgaard; Esben L. Kolsbjerg; Thomas L. Jacobsen; Knud H. Sørensen; Bjørk Hammer (CoRR, 2019)

Atomistic Structure Learning Algorithm with surrogate energy model relaxation. - Henrik Lund Mortensen; Søren Ager Meldgaard; Malthe Kjær Bisbo; Mads-Peter V. Christiansen; Bjørk Hammer (CoRR, 2020)

Atomistic structure search using local surrogate mode. - Nikolaj Rønne; Mads-Peter V. Christiansen; Andreas Møller Slavensky; Zeyuan Tang; Florian Brix; Mikkel Elkjær Pedersen; Malthe Kjær Bisbo; Bjørk Hammer (CoRR, 2022)

Generating stable molecules using imitation and reinforcement learning. - Søren Ager Meldgaard; Jonas Köhler 001; Henrik Lund Mortensen; Mads-Peter V. Christiansen; Frank Noé; Bjørk Hammer (Mach. Learn. Sci. Technol., 2022)

Efficient ensemble uncertainty estimation in Gaussian processes regression. - Mads-Peter V. Christiansen; Nikolaj Rønne; Bjørk Hammer (Mach. Learn. Sci. Technol., 2024)

Gradient-based grand canonical optimization enabled by graph neural networks with fractional atomic existence. - Mads-Peter V. Christiansen; Bjørk Hammer (CoRR, 2025)