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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2409.17622 |
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| _version_ | 1866914957825671168 |
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| author | Wang, Yusong Cheng, Chaoran Li, Shaoning Ren, Yuxuan Shao, Bin Liu, Ge Heng, Pheng-Ann Zheng, Nanning |
| author_facet | Wang, Yusong Cheng, Chaoran Li, Shaoning Ren, Yuxuan Shao, Bin Liu, Ge Heng, Pheng-Ann Zheng, Nanning |
| contents | Geometric graph neural networks (GNNs) have emerged as powerful tools for modeling molecular geometry. However, they encounter limitations in effectively capturing long-range interactions in large molecular systems. To address this challenge, we introduce Neural P$^3$M, a versatile enhancer of geometric GNNs to expand the scope of their capabilities by incorporating mesh points alongside atoms and reimaging traditional mathematical operations in a trainable manner. Neural P$^3$M exhibits flexibility across a wide range of molecular systems and demonstrates remarkable accuracy in predicting energies and forces, outperforming on benchmarks such as the MD22 dataset. It also achieves an average improvement of 22% on the OE62 dataset while integrating with various architectures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_17622 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Neural P$^3$M: A Long-Range Interaction Modeling Enhancer for Geometric GNNs Wang, Yusong Cheng, Chaoran Li, Shaoning Ren, Yuxuan Shao, Bin Liu, Ge Heng, Pheng-Ann Zheng, Nanning Machine Learning Artificial Intelligence Geometric graph neural networks (GNNs) have emerged as powerful tools for modeling molecular geometry. However, they encounter limitations in effectively capturing long-range interactions in large molecular systems. To address this challenge, we introduce Neural P$^3$M, a versatile enhancer of geometric GNNs to expand the scope of their capabilities by incorporating mesh points alongside atoms and reimaging traditional mathematical operations in a trainable manner. Neural P$^3$M exhibits flexibility across a wide range of molecular systems and demonstrates remarkable accuracy in predicting energies and forces, outperforming on benchmarks such as the MD22 dataset. It also achieves an average improvement of 22% on the OE62 dataset while integrating with various architectures. |
| title | Neural P$^3$M: A Long-Range Interaction Modeling Enhancer for Geometric GNNs |
| topic | Machine Learning Artificial Intelligence |
| url | https://arxiv.org/abs/2409.17622 |