ISOKANN learns collective variables via neural Koopman subspaces and derives effective dynamics to compute transition rates, times, and pathways from molecular simulation data.
Transition pathways in complex sys- tems: Reaction coordinates, isocommittor surfaces, and transition tubes.Chemical Physics Letters, 413(1-3):242–247
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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.