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 ...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-field 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 the reconstructed network,based on the attention scores,underscores the GATmodel’s ability in learning network structural representations.This work not only validates the efficacy 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.展开更多
基金support from the National Natural Science Foundation of China(52273019)Fundamental Research Funds for the Central Universities(044420250076)+2 种基金General Program of National Natural Science Foundation of Liao Ning Province(2025-MS-105)Scientific Research Funds Project of Liaoning Provincial Department of Education(LJKZ0034)Beijing Natural Science Foundation(4242040).
文摘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-field 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 the reconstructed network,based on the attention scores,underscores the GATmodel’s ability in learning network structural representations.This work not only validates the efficacy 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.
