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physics.comp-ph2026
Optimal Bias Potentials via Ergodic Optimal Control and Generator Learning
Lei Guo, Carsten Hartmann, Thomas Berger +1
We investigate the computation of optimal bias potentials for accelerating transitions between metastable states and for computation of equilibrium properties in molecular dynamics…
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-ph2023★ 17 cited
Efficient Approximation of Molecular Kinetics using Random Fourier Features
Feliks Nüske, Stefan Klus
Slow kinetic processes of molecular systems can be analyzed by computing dominant eigenpairs of the Koopman operator or its generator. In this context, the Variational Approach to…