In our recently published paper,[1]a typesetting error occurred during the production process.Figure 1 in the published version was incomplete.The processing of molecular dynamics(MD)simulation data into graph-structu...In our recently published paper,[1]a typesetting error occurred during the production process.Figure 1 in the published version was incomplete.The processing of molecular dynamics(MD)simulation data into graph-structured representations in the left bottom panel of thefigure was inadvertently omitted.展开更多
We propose a data-driven framework for rapid prediction of thermal conductivity in solids based on shorttime molecular dynamics(MD)simulations.By converting atomic configurations into graph representations,a graph con...We propose a data-driven framework for rapid prediction of thermal conductivity in solids based on shorttime molecular dynamics(MD)simulations.By converting atomic configurations into graph representations,a graph convolutional network(GCN)is used to extract spatial features,which are then processed by a long short-term memory(LSTM)network to capture the temporal evolution of physical properties.The framework is validated using equilibrium MD simulations of germanium at 1000 K across various system sizes.With sizespecific normalization and optimized hyperparameters,the model accurately predicts the converged thermal conductivity,achieving results consistent with experimental data.Notably,the proposed method significantly reduces computational time by up to 800-fold at large system sizes,which demonstrates its potential to accelerate thermal transport simulations in solid-state systems.展开更多
针对煤矿井下电控系统中DC-DC电源模块电容软故障类型多样、诊断精度不足的问题,提出了一种基于并行时序卷积网络(TCN)与图卷积网络(GCN)的融合模型。以150 W Boost型DC-DC电源为研究对象,采集电路中4个测点的电压信号。该模型通过TCN...针对煤矿井下电控系统中DC-DC电源模块电容软故障类型多样、诊断精度不足的问题,提出了一种基于并行时序卷积网络(TCN)与图卷积网络(GCN)的融合模型。以150 W Boost型DC-DC电源为研究对象,采集电路中4个测点的电压信号。该模型通过TCN捕获长时依赖特征,以GCN刻画测点拓扑关系;二者在特征层拼接,实现时间维与空间结构信息的互补融合。实验结果表明,该模型平均准确率达99.72%;在6 dB、4 dB、2 dB、0 dB信噪比条件下,准确率分别达到99.48%、98.54%、98.17%和93.78%,高于其他模型。该研究为煤矿井下电控设备中电容软故障的智能诊断提供了有效技术路径。展开更多
摘要In our recently published paper,[1]a typesetting error occurred during the production process.Figure 1 in the published version was incomplete.The processing of molecular dynamics(MD)simulation data into graph-structured representations in the left bottom panel of thefigure was inadvertently omitted.
基金supported by the National Natural Science Foundation of China(Grant No.52376063)the High Performance Computing Center,Yangtze Delta Region Academy in Jiaxing,Beijing Institute of Technology。
摘要We propose a data-driven framework for rapid prediction of thermal conductivity in solids based on shorttime molecular dynamics(MD)simulations.By converting atomic configurations into graph representations,a graph convolutional network(GCN)is used to extract spatial features,which are then processed by a long short-term memory(LSTM)network to capture the temporal evolution of physical properties.The framework is validated using equilibrium MD simulations of germanium at 1000 K across various system sizes.With sizespecific normalization and optimized hyperparameters,the model accurately predicts the converged thermal conductivity,achieving results consistent with experimental data.Notably,the proposed method significantly reduces computational time by up to 800-fold at large system sizes,which demonstrates its potential to accelerate thermal transport simulations in solid-state systems.