74 citations · 100 across the 4 of their papers we have counts for
3 papers · 1 filter
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…
Machine Learning Implicit Solvation for Molecular Dynamics
Yaoyi Chen, Andreas Krämer, Nicholas E. Charron +3
Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scale…
Auto-Encoding Molecular Conformations
Robin Winter, Frank Noé, Djork-Arné Clevert
In this work we introduce an Autoencoder for molecular conformations. Our proposed model converts the discrete spatial arrangements of atoms in a given molecular graph (conformatio…