19 citations · 19 across the 7 of their papers we have counts for
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Interpretable Embeddings From Molecular Simulations Using Gaussian Mixture Variational Autoencoders
Yasemin Bozkurt Varolgunes, Tristan Bereau, Joseph F. Rudzinski
Extracting insight from the enormous quantity of data generated from molecular simulations requires the identification of a small number of collective variables whose corresponding…
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations
Svenja J. Woerner, Tristan Bereau, Kurt Kremer +1
Coarse-grained (CG) models are often parametrized to reproduce one-dimensional structural correlation functions of an atomically-detailed model along the degrees of freedom governi…
Recent progress towards chemically-specific coarse-grained simulation models with consistent dynamical properties
Joseph F. Rudzinski
Coarse-grained (CG) models can provide computationally efficient and conceptually simple characterizations of soft matter systems. While generic models probe the underlying physics…