Fig. 5: Performance comparison of optimized topologies against the default Martini3 model.
From: Refining coarse-grained molecular topologies: a Bayesian optimization approach
Absolute percentage error for density (\(\rho\)) and radius of gyration (\({R}_{g}\)). Each plot compares the error of the default CG-Martini3 model (red line) with the BO-optimized model (green line) across all 12 polymer systems. The shaded area highlights the significant improvement in accuracy achieved by the optimization framework. Error bars represent the standard deviation over five independent runs.
