most citedGraph-Coarsening for Machine Learning Coarse-grained Molecular Dynamics

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cond-mat.soft2025★ 1 cited

Graph-Coarsening for Machine Learning Coarse-grained Molecular Dynamics

Soumya Mondal, Subhanu Halder, Debarchan Basu +2

Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeli…