Report on Machine Learning Algorithm for Backmapping Macromolecules

Deliverable of PITS3D project related to the backmapping algorithm. This report summarizes mainly the technical part of the methodology, more information about the methodology, performed simulations and developed tools can be found in the related open-access publication [1].

The Gromacs files with simulation parameters necessary for the workflow mentioned in section 3.1 are publicly available. [2]

[1] Christofi, E.; Bačová, P.; Harmandaris, V.; Journal of Chemical Information and Modeling 2024 64 (6), 1853-1867, https://pubs.acs.org/doi/10.1021/acs.jcim.3c01870

[2] Christofi, E., Bacova, P., & Harmandaris, V. (2025). Simulation files for backmapping method reintroducing atomic detail in coarse-grained configurations of polymers. Zenodo. https://doi.org/10.5281/zenodo.17186433