Structural Coarse-Graining via Multiobjective Optimization with Differentiable Simulation.
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DOI: 10.1021/acs.jctc.3c01348
Abstract: In the realm of multiscale molecular simulations, structure-based coarse-graining is a prominent approach for creating efficient coarse-grained (CG) representations of soft matter systems, such as polymers. This involves optimizing CG interactions by matching static correlation… read more here.
Keywords: optimization differentiable; coarse graining; optimization; multiobjective optimization ... See more keywords