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physics.comp-ph2025
Consistent Projection of Langevin Dynamics: Preserving Thermodynamics and Kinetics in Coarse-Grained Models
Vahid Nateghi, Lara Neureither, Selma Moqvist +3
Coarse graining (CG) is an important task for efficient modeling and simulation of complex multi-scale systems, such as the conformational dynamics of biomolecules. This work prese…
physics.comp-ph2024
Kinetically Consistent Coarse Graining using Kernel-based Extended Dynamic Mode Decomposition
Vahid Nateghi, Feliks Nüske
In this paper, we show how kernel-based models for the Koopman generator -- the gEDMD method -- can be used to identify coarse-grained dynamics on reduced variables, which retain t…