48 citations · 51 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2025★ 3 cited
Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework without Data
Maximilian Stupp, P. S. Koutsourelakis
Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD traje…
physics.chem-ph2022★ 48 cited
Deep Coarse-grained Potentials via Relative Entropy Minimization
Stephan Thaler, Maximilian Stupp, Julija Zavadlav
Neural network (NN) potentials are a natural choice for coarse-grained (CG) models. Their many-body capacity allows highly accurate approximations of the potential of mean force, p…