Thermodynamic Transferability in Coarse-Grained Force Fields Using Graph Neural Networks

E Shinkle and A Pachalieva and R Bahl and S Matin and B Gifford and GT Craven and N Lubbers, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10524-10539 (2024).

DOI: 10.1021/acs.jctc.4c00788

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 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 yields not only 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.

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