biostudies-literatureShinkle ELos Alamos National Laboratory10524-10539https://www.ebi.ac.uk/biostudies/studies/S-EPMC11635977biostudies-literatureUnknown20(23)Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target output while removing the degrees of freedom that are less relevant. This reduction in model complexity allows coarse-grained molecular simulations to reach increased spatial and temporal scales compared with corresponding all-atom models. A core challenge in coarse-graining is to construct a force field that represents the interactions in the new representation in a way that preserves the atomistic-level properties. Many approaches to building coarse-grained force fields have limited transferability between different thermodynamic conditions as a result of averaging over internal fluctuations at Journal of chemical theory and computationThermodynamic Transferability in Coarse-Grained Force Fields Using Graph Neural Networks.PMC1163597720230290ERGifford BMatin SBahl RLubbers NCraven GTShinkle EPachalieva AfalseThermodynamic Transferability in Coarse-Grained Force Fields Using Graph Neural Networks.Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target output while removing the degrees of freedom that are less relevant. This reduction in model complexity allows coarse-grained molecular simulations to reach increased spatial and temporal scales compared with corresponding all-atom models. A core challenge in coarse-graining is to construct a force field that represents the interactions in the new representation in a way that preserves the atomistic-level properties. Many approaches to building coarse-grained force fields have limited transferability between different thermodynamic conditions as a result of averaging over internal fluctuations at 2024-01-01T00:00:00Z2024 Dec2025-04-04T01:20:58.287Z2025-04-04T01:20:58.287ZS-EPMC116359773957913110.1021/acs.jctc.4c00788