arXiv:2604.23606cs.LGmath-ph2026-04

从轨迹数据中同时推断哈密顿系统的结构与动态,适用于复杂非均质系统。

Hamiltonian Graph Inference Networks: Joint structure discovery and dynamics prediction for lattice Hamiltonian systems from trajectory data

论文配图:Hamiltonian Graph Inference Networks: Joint structure discovery and dynamics prediction for lattice Hamiltonian systems from trajectory data
图 1 · 摘自论文原文
  • 用可学习的邻接矩阵和哈密顿方程损失联合建模交互结构与动力学
  • 在三个基准上将能量与轨迹预测误差降低6至13个数量级
  • 能解析非均质节点的物理子图,适合研究复杂多体系统

格点哈密顿系统在凝聚态物理、非线性光学和生物物理中广泛应用,但仅从状态轨迹数据学习其动力学面临两大挑战:交互拓扑未知,且节点动力学是否均质未知。现有基于图的方法或假设图结构已知,或仅对可分离哈密顿量与同质节点动态有效。本文提出哈密顿图推断网络(HGIN),仅凭状态数据即可联合恢复交互图并预测长期轨迹,适用于可分离与不可分离哈密顿量,以及异质节点动力学。HGIN将结构学习模块(可学习加权邻接矩阵,受哈密顿方程损失约束)与轨迹预测模块结合,后者通过k-means聚类将边划分为物理上不同的子图,并为每个子图分配独立编码器,突破传统GNN的参数共享瓶颈。在三个基准测试中——含长程相互作用的Klein-Gordon格子及两个离散非线性薛定谔格子(同质与异质)——HGIN相较基线方法将长期能量预测误差与轨迹预测误差降低6至13个数量级。通过对哈密顿损失的对称性分析进一步表明,学习到的权重编码了底层势能的奇偶性,实现了系统交互结构的可解释读出。

原文摘要 · Abstract (English)

Lattice Hamiltonian systems underpin models across condensed matter, nonlinear optics, and biophysics, yet learning their dynamics from data is obstructed by two unknowns: the interaction topology and whether node dynamics are homogeneous. Existing graph-based approaches either assume the graph is given or, as in $α$-separable graph Hamiltonian network, infer it only for separable Hamiltonians with homogeneous node dynamics. We introduce the Hamiltonian Graph Inference Network (HGIN), which jointly recovers the interaction graph and predicts long-time trajectories from state data alone, for both separable and non-separable Hamiltonians and under heterogeneous node dynamics. HGIN couples a structure-learning module -- a learnable weighted adjacency matrix trained under a Hamilton's-equations loss -- with a trajectory-prediction module that partitions edges into physically distinct subgraphs via $k$-means clustering, assigning each subgraph its own encoder and thereby breaking the parameter-sharing bottleneck of conventional GNNs. On three benchmarks -- a Klein--Gordon lattice with long-range interactions and two discrete nonlinear Schrödinger lattices (homogeneous and heterogeneous) -- HGIN reduces long-time energy prediction error and trajectory prediction error by six to thirteen orders of magnitude relative to baselines. A symmetry argument on the Hamiltonian loss further shows that the learned weights encode the parity of the underlying pair potential, yielding an interpretable readout of the system's interaction structure.

图神经网络哈密顿系统结构推断动力学预测

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