no code implementations • 19 Aug 2022 • Nikolaj Rønne, Mads-Peter V. Christiansen, Andreas Møller Slavensky, Zeyuan Tang, Florian Brix, Mikkel Elkjær Pedersen, Malthe Kjær Bisbo, Bjørk Hammer
We describe a local surrogate model for use in conjunction with global structure search methods.
no code implementations • 11 Jul 2021 • Søren Ager Meldgaard, Jonas Köhler, Henrik Lund Mortensen, Mads-Peter V. Christiansen, Frank Noé, Bjørk Hammer
Chemical space is routinely explored by machine learning methods to discover interesting molecules, before time-consuming experimental synthesizing is attempted.
no code implementations • 15 Jul 2020 • Henrik Lund Mortensen, Søren Ager Meldgaard, Malthe Kjær Bisbo, Mads-Peter V. Christiansen, Bjørk Hammer
The recently proposed Atomistic Structure Learning Algorithm (ASLA) builds on neural network enabled image recognition and reinforcement learning.
no code implementations • 27 Feb 2019 • Mathias S. Jørgensen, Henrik L. Mortensen, Søren A. Meldgaard, Esben L. Kolsbjerg, Thomas L. Jacobsen, Knud H. Sørensen, Bjørk Hammer
One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties.