Graph attention networks decode conductive network mechanism and accelerate design of polymer nanocomposites
writer：T. Sui, S. Liu, B. Cong, X. Xu, D. Shan, G. Milano, Y. Zhao, S. Xu, J. Mao
keywords：Graph Attention Networks, Conductive Polymer Nanocomposites
source：期刊
specific source：npj Computational Materials
Issue time：2025年
Conductive polymer nanocomposites have emerged as essential materials for wearable devices. In this study, we propose a novel approach that combines graph attention networks (GAT) with an improved global pooling strategy and incremental learning. We train the GAT model on homopolymer/carbon nanotube (CNT) nanocomposite data simulated by hybrid particle-?eld molecular dynamics (hPF-MD) method within the CNT concentration range of 1–8%. We further analyze the conductive network structure by integrating the resistor network approach with the GAT’s attention scores, revealing optimal connectivity at a 7%concentration. The comparative analysis of trained data and thereconstructed network, based on the attention scores, underscores the GAT model’s ability in learning network structural representations. This work not only validates the ef?cacy of the GAT model in property prediction and interpretable network structure analysis of polymer nanocomposites but also lays a cornerstone for the reverse engineering of polymer composites.