CTGNN: Crystal Transformer Graph Neural Network for Crystal Material Property Prediction
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arXiv
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| Hauptverfasser: | , , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866914802449776640 |
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| author | Du, Zijian Jin, Luozhijie Shu, Le Cen, Yan Xu, Yuanfeng Mei, Yongfeng Zhang, Hao |
| author_facet | Du, Zijian Jin, Luozhijie Shu, Le Cen, Yan Xu, Yuanfeng Mei, Yongfeng Zhang, Hao |
| contents | The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal Transformer Graph Neural Network (CTGNN), which combines the advantages of Transformer model and graph neural networks to address the complexity of structure-properties relation of material data. Compared to the state-of-the-art models, CTGNN incorporates the graph network structure for capturing local atomic interactions and the dual-Transformer structures to model intra-crystal and inter-atomic relationships comprehensively. The benchmark carried on by the proposed CTGNN indicates that CTGNN significantly outperforms existing models like CGCNN and MEGNET in the prediction of formation energy and bandgap properties. Our work highlights the potential of CTGNN to enhance the performance of properties prediction and accelerates the discovery of new materials, particularly for perovskite materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_11502 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | CTGNN: Crystal Transformer Graph Neural Network for Crystal Material Property Prediction Du, Zijian Jin, Luozhijie Shu, Le Cen, Yan Xu, Yuanfeng Mei, Yongfeng Zhang, Hao Materials Science Computational Physics The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal Transformer Graph Neural Network (CTGNN), which combines the advantages of Transformer model and graph neural networks to address the complexity of structure-properties relation of material data. Compared to the state-of-the-art models, CTGNN incorporates the graph network structure for capturing local atomic interactions and the dual-Transformer structures to model intra-crystal and inter-atomic relationships comprehensively. The benchmark carried on by the proposed CTGNN indicates that CTGNN significantly outperforms existing models like CGCNN and MEGNET in the prediction of formation energy and bandgap properties. Our work highlights the potential of CTGNN to enhance the performance of properties prediction and accelerates the discovery of new materials, particularly for perovskite materials. |
| title | CTGNN: Crystal Transformer Graph Neural Network for Crystal Material Property Prediction |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2405.11502 |