Ensemble Learning of Coarse-Grained Molecular Dynamics Force Fields with a Kernel Approach

no code implementations • 4 May 2020 • Jiang Wang, Stefan Chmiela, Klaus-Robert Müller, Frank Noè, Cecilia Clementi

Using ensemble learning and stratified sampling, we propose a 2-layer training scheme that enables GDML to learn an effective coarse-grained model.

Ensemble Learning