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

Keywords: Molecule geometry modeling, Geometric GNNs, Long-range interactions

TL;DR: We introduce Neural P$^3$M, which enhances Geometric GNNs by integrating meshes with atoms and reimaging traditional mathematical operations in a trainable manner.

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.

Primary Area: Machine learning for other sciences and fields

Submission Number: 10508