239 citations · 642 across the 12 of their papers we have counts for
5 papers · 1 filter
Flow-matching -- efficient coarse-graining of molecular dynamics without forces
Jonas Köhler, Yaoyi Chen, Andreas Krämer +2
Coarse-grained (CG) molecular simulations have become a standard tool to study molecular processes on time- and length-scales inaccessible to all-atom simulations. Parameterizing C…
Lettuce: PyTorch-based Lattice Boltzmann Framework
Mario Christopher Bedrunka, Dominik Wilde, Martin Kliemank +3
The lattice Boltzmann method (LBM) is an efficient simulation technique for computational fluid mechanics and beyond. It is based on a simple stream-and-collide algorithm on Cartes…
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…
High-order semi-Lagrangian kinetic scheme for compressible turbulence
Dominik Wilde, Andreas Krämer, Dirk Reith +1
Turbulent compressible flows are traditionally simulated using explicit time integrators applied to discretized versions of the Navier-Stokes equations. However, the associated Cou…
Coarse Graining Molecular Dynamics with Graph Neural Networks
Brooke E. Husic, Nicholas E. Charron, Dominik Lemm +9
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model…