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cond-mat.stat-mech2021
Temperature Steerable Flows and Boltzmann Generators
Manuel Dibak, Leon Klein, Andreas Krämer +1
Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples in thermodynamic eq…
physics.chem-ph2021★ 22 cited
Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics
Mauricio J. del Razo, Manuel Dibak, Christof Schütte +1
A novel approach to simulate simple protein-ligand systems at large time- and length-scales is to couple Markov state models (MSMs) of molecular kinetics with particle-based reacti…