arXiv:2603.22810cs.LG2026-03

提出高效稳定的图神经网络,用于高精度原子间势能模拟。

Universal and efficient graph neural networks with dynamic attention for machine learning interatomic potentials

  • 采用动态注意力机制实现几何感知的消息传递
  • 在多类体系上保持高精度且计算成本显著低于主流模型
  • 适合需要长期稳定模拟的大规模原子系统研究

分子动力学模拟的核心在于原子间势能。传统经验势精度不足,而第一性原理方法计算开销过大。机器学习原子间势(MLIPs)可在近量子精度下实现线性成本,但现有模型仍面临效率与稳定性挑战。本文提出机器学习先进神经网络(MLANet),一种高效且鲁棒的图神经网络框架。MLANet引入双路径动态注意力机制实现几何感知的消息传递,并采用多视角池化策略构建全面的系统表征。该设计在保持高精度原子环境建模的同时,实现卓越的计算效率,使高保真模拟更易获取。在涵盖有机分子(如QM7、MD17)、周期性无机材料(如含锂晶体)、二维材料(如双层石墨烯、黑磷)、表面催化反应(如甲酸分解)及带电体系等多种数据集上测试,MLANet在预测精度上保持竞争力,计算成本显著低于主流等变模型,并支持稳定的长时间分子动力学模拟。MLANet为大规模、高精度原子模拟提供了一个高效实用工具。

原文摘要 · Abstract (English)

The core of molecular dynamics simulation fundamentally lies in the interatomic potential. Traditional empirical potentials lack accuracy, while first-principles methods are computationally prohibitive. Machine learning interatomic potentials (MLIPs) promise near-quantum accuracy at linear cost, but existing models still face challenges in efficiency and stability. We presents Machine Learning Advances Neural Network (MLANet), an efficient and robust graph neural network framework. MLANet introduces a dual-path dynamic attention mechanism for geometry-aware message passing and a multi-perspective pooling strategy to construct comprehensive system representations. This design enables highly accurate modeling of atomic environments while achieving exceptional computational efficiency, making high-fidelity simulations more accessible. Tested across a wide range of datasets spanning diverse systems, including organic molecules (e.g., QM7, MD17), periodic inorganic materials (e.g., Li-containing crystals), two-dimensional materials (e.g., bilayer graphene, black phosphorus), surface catalytic reactions (e.g., formate decomposition), and charged systems, MLANet maintains competitive prediction accuracy while its computational cost is markedly lower than mainstream equivariant models, and it enables stable long-time molecular dynamics simulations. MLANet provides an efficient and practical tool for large-scale, high-accuracy atomic simulations.

图神经网络分子动力学原子势能高效建模

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