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physics.chem-ph2025
Enhanced Sampling for Efficient Learning of Coarse-Grained Machine Learning Potentials
Weilong Chen, Franz Görlich, Paul Fuchs +1
Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning poten…
physics.chem-ph2024
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…