Fig. 1: Low-dimensional parametrization of a coarse-grained polymer chain.
From: Refining coarse-grained molecular topologies: a Bayesian optimization approach
The schematic illustrates the selection of start, middle, and end segments of a 20-polystyrene (20-PS) chain for parameter optimization. This approach reduces the dimensionality of the optimization space from 139 total bonded parameters to 15, focusing on the most influential regions of the polymer.
