1. Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks
- Author
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Shinkle, Emily, Pachalieva, Aleksandra, Bahl, Riti, Matin, Sakib, Gifford, Brendan, Craven, Galen T., and Lubbers, Nicholas
- Subjects
Physics - Chemical Physics ,Computer Science - Machine Learning - Abstract
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 to 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 a specific thermodynamic state point. Here, we use a graph-convolutional neural network architecture, the Hierarchically Interacting Particle Neural Network with Tensor Sensitivity (HIP-NN-TS), to develop a highly automated training pipeline for coarse grained force fields which allows for studying the transferability of coarse-grained models based on the force-matching approach. We show that this approach not only yields highly accurate force fields, but also that these force fields are more transferable through a variety of thermodynamic conditions. These results illustrate the potential of machine learning techniques such as graph neural networks to improve the construction of transferable coarse-grained force fields., Comment: 31 pages, 6 figures + TOC figure + SI (15 pages, 3 figures)
- Published
- 2024