Lastly, we optimized the CG model of the porphyrin-based molecule of Figure , which possesses four arms originating from a central core according to a square symmetry, as we did for the previous cases (Figure ). Again we compared the geometrical features of the optimized models with those calculated from AA-mapped data and the literature CG model. Using execution mode 1, the BI initially produced inappropriate BP and mismatches between CG and AA-mapped geoms distributions were effectively reduced during optimization (Figure ), notably allowing to obtain a relevant geometry of the porphyrin core in this more "complicated" case (i.e. nested network of bonds). BP scores went down from 45.2 to 32.6. Average Rg was also found in good agreement with the AA-mapped trajectory (ΔRg = 0.4 Å or 3%). The averaging of distributions within groups of similar geoms, coupled to CG modeling, produced a planar geometry of the porphyrin core which reduced the spread of Rg values with respect to AA-mapped data (Figure , boxplots). BP optimization converged within 392 steps (Table ). Using execution mode 2, as expected the BI initially produced an inaccurate set of BP (Figure and cf. SI section 1.1) which was tuned during optimization. BP scores decreased from 80.6 to 40.2. Once again, optimized BP produced more "loosely" adjusted distributions overlap for angle groups that used equilibrium values at 180° (Figure , angle group 3 in particular), providing increased flexibility of the CG molecular model with respect to the optimized BP obtained via execution mode 1 and AA-mapped data. In this case, this allowed the model to adopt more folded conformations in solvent (i.e. average Rg decreased by 1.20 Å or 10 points, reaching 12 Å). BP optimization converged within 322 steps.