Graph neural network for predicting the effective properties of polycrystalline materials: A comprehensive analysis

Computational Materials Science(2023)

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摘要
•Generated a large dataset of over 5000 polygrain microstructures and properties.•Developed a graph neural network (GNN) model with a property prediction error <1.4%•The optimized GNN model outperforms linear regression and two baseline CNN models.•Identified critical and unwanted input features via sequential forward selection.•Demonstrated excellent transfer learning performance of the pretrained GNN model.
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关键词
graph neural network,polycrystalline materials,neural network
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