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physics.comp-ph2022★ 35 cited
Skipping the Replica Exchange Ladder with Normalizing Flows
Michele Invernizzi, Andreas Krämer, Cecilia Clementi +1
We combine replica exchange (parallel tempering) with normalizing flows, a class of deep generative models. These two sampling strategies complement each other, resulting in an eff…
physics.chem-ph2022★ 1 cited
Stochastic approximation to MBAR and TRAM: batch-wise free energy estimation
Maaike M. Galama, Hao Wu, Andreas Krämer +2
The dynamics of molecules are governed by rare event transitions between long-lived (metastable) states. To explore these transitions efficiently, many enhanced sampling protocols…