Transition Path Sampling Using Koopman Operators and Exit-Time Optimal Control
Sampling transitions between metastable states is a central problem in dynamical systems theory and molecular dynamics in particular. A key challenge is the existence of high free-energy barriers that separate the states, making transitions extremely rare. Recent machine learning-based methods cast transition path samp...
Bo-Ya Hou, Shan Wang, Siddharth Ambekar et al.
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