Flux Matching learns current velocity u(z) and scalar potential h(z) from reactive trajectories via quadratic minimization to trace pathways and provide reaction coordinates for adaptive sampling.
A minimal, adaptive binning scheme for weighted ensemble simulations.The Journal of Physical Chemistry A, 125(7):1642–1649, 2021
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Reactive Flux Matching: Mechanism Discovery and Adaptive Sampling of Rare Events
Flux Matching learns current velocity u(z) and scalar potential h(z) from reactive trajectories via quadratic minimization to trace pathways and provide reaction coordinates for adaptive sampling.