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Poster

Neural P$^3$M: A Long-Range Interaction Modeling Enhancer for Geometric GNNs

Yusong Wang · Chaoran Cheng · Shaoning Li · Yuxuan Ren · Bin Shao · Ge Liu · Pheng-Ann Heng · Nanning Zheng

East Exhibit Hall A-C #3704
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Fri 13 Dec 4:30 p.m. PST — 7:30 p.m. PST

Abstract: 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. Codes are available at https://github.com/OnlyLoveKFC/Neural_P3M.

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