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Found 3 papers, 1 papers with code
Dynamical properties across different coarse-grained models for ionic liquids
We systematically compare five CG models: a model largely parametrized from experimental thermodynamic observables; a refinement of this model to increase its structural accuracy; and three models that reproduce a given set of structural distribution functions by construction, with varying intramolecular parametrizations and reference temperatures.
Soft Condensed Matter
Interpretable Embeddings From Molecular Simulations Using Gaussian Mixture Variational Autoencoders
While variational autoencoders ensure continuity of the embedding by assuming a unimodal Gaussian prior, this is at odds with the multi-basin free-energy landscapes that typically arise from the identification of meaningful collective variables.
Accurate structure-based coarse-graining leads to consistent barrier-crossing dynamics
Structure-based coarse graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force.
Soft Condensed Matter Chemical Physics Computational Physics
