no code implementations • 10 Dec 2023 • Ellis R. Crabtree, Juan M. Bello-Rivas, Ioannis G. Kevrekidis
A valuable step in the modeling of multiscale dynamical systems in fields such as computational chemistry, biology, materials science and more, is the representative sampling of the phase space over long timescales of interest; this task is not, however, without challenges.
no code implementations • 23 Aug 2022 • Ellis R. Crabtree, Juan M. Bello-Rivas, Andrew L. Ferguson, Ioannis G. Kevrekidis
In this work, we present an approach that couples physics-based simulations and biasing methods for sampling conditional distributions with ML-based conditional generative adversarial networks for the same task.