汇报标题 (Title)：Machine-Learning Interatomic Potentials for Long-Range Systems（长程系统的机械进建原子间势）
汇报人 (Speaker)：徐振礼 教授（上海交通大学）
汇报功夫 (Time)：2026年5月18日（周一）16:00
汇报地址 (Place)：校本部GJ303
约请人(Inviter)：盛万成
主办部门：理学院数学系
汇报提要：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.
