Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations
Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations
Markov state models (MSMs) and master equation models are popular approaches to approximate molecular kinetics, equilibria, metastable states, and reaction coordinates in terms of a state space discretization usually obtained by clustering. Recently, a powerful generalization of MSMs has been introduced, the variational approach conformation dynamics/molecular kinetics (VAC) and its …