For future improvements, force constants for bonds and angles could be refined by using an all-atom representation of the reference molecules, improving parameter transferability between and ETKDG. Moreover, it is feasible to optimize the determination of bonded interaction parameters through the conformer search, particularly for a higher number of fragments per molecule. For example, repetitive partial sequences could be identified and considered separately during the conformer search. As the molecules are composed of a relatively large but limited number of fragments (please refer to Table of the Supplementary Information of Escalona et al. or Figure in the Supporting Information of Dettmann et al. ), one could also consider sampling all possible pairs of fragments, e.g., through MD simulations, to construct a comprehensive database of equilibration constants and force constants. This would make it possible to skip the parameterization step completely. Furthermore, instead of mapping the atomistic structures, the algorithm could be extended by constructing the coarse-grained structures from the outset, to act as an independent modeler.