用高斯函数拟合长程相互作用,让机器学习势函数更准更快。
Machine-Learning Interatomic Potentials for Long-Range Systems
- 用高斯叠加网络融合短程与长程相互作用
- 通过傅里叶卷积实现近似线性复杂度的长程计算
- 适用于多种长程系统,适合大规模分子模拟
机器学习原子间势函数已成为分子模拟中革命性的力场模型,在极低计算成本下达到量子力学精度,可实现大尺度系统长时间模拟。然而,现有方法多关注局部环境建模,忽略关键的长程相互作用。本文提出一种轻量级、通用的高斯叠加神经网络(SOG-Net),将长程相互作用融入机器学习力场。SOG-Net采用潜在变量学习网络,无缝连接短程与长程分量,并结合高效傅里叶卷积层引入长程效应。通过在不同卷积层学习高斯叠加系数,SOG-Net自适应捕捉多种长程衰减行为,同时利用非均匀快速傅里叶变换,保持训练与模拟中的近似线性计算复杂度。该方法在多种长程系统中均表现出良好效果。
原文摘要 · Abstract (English)
Machine-learning interatomic potentials have emerged as a revolutionary class of force-field models in molecular simulations, delivering quantum-mechanical accuracy at a fraction of the computational cost and enabling the simulation of large-scale systems over extended timescales. However, they often focus on modeling local environments, neglecting crucial long-range interactions. We propose a Sum-of-Gaussians Neural Network (SOG-Net), a lightweight and versatile framework for integrating long-range interactions into machine learning force field. The SOG-Net employs a latent-variable learning network that seamlessly bridges short-range and long-range components, coupled with an efficient Fourier convolution layer that incorporates long-range effects. By learning sum-of-Gaussians multipliers across different convolution layers, the SOG-Net adaptively captures diverse long-range decay behaviors while maintaining close-to-linear computational complexity during training and simulation via non-uniform fast Fourier transforms. The method is demonstrated effective for a broad range of long-range systems.
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