Generating stable molecules using imitation and reinforcement learning

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.

Imitation Learning reinforcement-learning +1

Atomistic Structure Learning Algorithm with surrogate energy model relaxation

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.

Surface Reconstruction Total Energy