ISOKANN learns collective variables via neural Koopman subspaces and derives effective dynamics to compute transition rates, times, and pathways from molecular simulation data.
Learning koopman eigenfunc- tions of stochastic diffusions with optimal importance sampling and ISOKANN.Journal of Mathematical Physics, 65(1):013502, 2024
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Effective Dynamics and Transition Pathways from Koopman-Inspired Neural Learning of Collective Variables
ISOKANN learns collective variables via neural Koopman subspaces and derives effective dynamics to compute transition rates, times, and pathways from molecular simulation data.