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Relative Entropy Methods for the Approximation of Reactive Trajectories and Committor Functions

G Earle, B Van Koten

SIAM/ASA Journal on Uncertainty Quantification 14 (2), 621-660 (2025)

Mathematical research on the problem of simulating the trajectories of molecular systems during reactions. Development of a new level of understanding of the mathematics of such systems and their simulations. Applied the mathematics to devise a new machine-learning powered algorithm that overcomes previous limitations.