239 citations · 497 across the 4 of their papers we have counts for
Showing 2020 · physics.comp-phShow all
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physics.comp-ph2020★ 198 cited
Coarse Graining Molecular Dynamics with Graph Neural Networks
Brooke E. Husic, Nicholas E. Charron, Dominik Lemm +9
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model…
physics.comp-ph2020
AdaptiveBandit: A multi-armed bandit framework for adaptive sampling in molecular simulations
Adrià Pérez, Pablo Herrera-Nieto, Stefan Doerr +1
Sampling from the equilibrium distribution has always been a major problem in molecular simulations due to the very high dimensionality of conformational space. Over several decade…