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physics.comp-ph2019★ 20 cited
Deep learning Markov and Koopman models with physical constraints
Andreas Mardt, Luca Pasquali, Frank Noé +1
The long-timescale behavior of complex dynamical systems can be described by linear Markov or Koopman models in a suitable latent space. Recent variational approaches allow the lat…
physics.comp-ph2014★ 28 cited
xTRAM: Estimating equilibrium expectations from time-correlated simulation data at multiple thermodynamic states
Antonia S. J. S. Mey, Hao Wu, Frank Noé
Computing the equilibrium properties of complex systems, such as free energy differences, is often hampered by rare events in the dynamics. Enhanced sampling methods may be used in…