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physics.chem-ph2022★ 9 cited
Accurate global machine learning force fields for molecules with hundreds of atoms
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke +4
Global machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms…
physics.comp-ph2022★ 13 cited
Super-resolution in Molecular Dynamics Trajectory Reconstruction with Bi-Directional Neural Networks
Ludwig Winkler, Klaus-Robert Müller, Huziel E. Sauceda
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to cr…