5 papers
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…
Numerical approximation of the Koopman-von Neumann equation: Operator learning and quantum computing
Stefan Klus, Feliks Nüske, Patrick GelÃ
The Koopman-von Neumann equation describes the evolution of wavefunctions associated with autonomous ordinary differential equations and can be regarded as a quantum physics-inspir…
Group-Convolutional Extended Dynamic Mode Decomposition
Hans Harder, Feliks Nüske, Friedrich M. Philipp +3
This paper explores the integration of symmetries into the Koopman-operator framework for the analysis and efficient learning of equivariant dynamical systems using a group-convolu…
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…
Thermodynamic Interpolation: A generative approach to molecular thermodynamics and kinetics
Selma Moqvist, Weilong Chen, Mathias Schreiner +2
Using normalizing flows and reweighting, Boltzmann Generators enable equilibrium sampling from a Boltzmann distribution, defined by an energy function and thermodynamic state. In t…