biostudies-literatureUnknown10Stieffenhofer MThe potential of mean force is an effective coarse-grained potential, which is often approximated by pairwise potentials. While the approximated potential reproduces certain distributions of the reference all-atom model with remarkable accuracy, important cross-correlations are typically not captured. In general, the quality of coarse-grained models is evaluated at the coarse-grained resolution, hindering the detection of important discrepancies between the all-atom and coarse-grained ensembles. In this work, the quality of different coarse-grained models is assessed at the atomistic resolution deploying reverse-mapping strategies. In particular, coarse-grained structures for Tris-Meta-Biphenyl-Triazine are reverse-mapped from two different sources: 1) All-atom configurations projected ontFrontiers in chemistry982757https://www.ebi.ac.uk/biostudies/studies/S-EPMC9500322biostudies-literatureBenchmarking coarse-grained models of organic semiconductors via deep backmapping.PMC9500322May FBereau TAndrienko DStieffenhofer MScherer CfalseBenchmarking coarse-grained models of organic semiconductors via deep backmapping.The potential of mean force is an effective coarse-grained potential, which is often approximated by pairwise potentials. While the approximated potential reproduces certain distributions of the reference all-atom model with remarkable accuracy, important cross-correlations are typically not captured. In general, the quality of coarse-grained models is evaluated at the coarse-grained resolution, hindering the detection of important discrepancies between the all-atom and coarse-grained ensembles. In this work, the quality of different coarse-grained models is assessed at the atomistic resolution deploying reverse-mapping strategies. In particular, coarse-grained structures for Tris-Meta-Biphenyl-Triazine are reverse-mapped from two different sources: 1) All-atom configurations projected ont2022-01-01T00:00:00Z20222025-04-21T20:14:52.983Z2025-02-19T00:42:12.118ZS-EPMC95003223615704310.3389/fchem.2022.982757