Atomistic Line Graph Neural Network for improved materials property predictions
نویسندگان
چکیده
Abstract Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models. While most existing GNN models predictions are based on atomic distance information, they do not explicitly incorporate bond angles, which critical distinguishing many structures. Furthermore, properties known be sensitive slight changes in angles. We present an Atomistic Line Neural Network (ALIGNN), a architecture that performs message passing both the interatomic graph its line corresponding demonstrate angle information can efficiently included, leading improved multiple prediction tasks. ALIGNN predicting 52 solid-state molecular available JARVIS-DFT, Materials project, QM9 databases. outperform some previously reported tasks better or comparable model training speed.
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ژورنال
عنوان ژورنال: npj computational materials
سال: 2021
ISSN: ['2057-3960']
DOI: https://doi.org/10.1038/s41524-021-00650-1