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math.NA2024
The fast committor machine: Interpretable prediction with kernels
D. Aristoff, M. Johnson, G. Simpson +1
In the study of stochastic systems, the committor function describes the probability that a system starting from an initial configuration will reach a set before a set .…
physics.comp-ph2024
RiteWeight: Randomized Iterative Trajectory Reweighting for Steady-State Distributions Without Discretization Error
Sagar Kania, Robert J. Webber, Gideon Simpson +2
A significant challenge in molecular dynamics (MD) simulations is ensuring that sampled configurations converge to the equilibrium or nonequilibrium stationary distribution of inte…