arXiv:2606.27029cs.LG2026-06

用辛神经网络学习非可分哈密顿系统,提升能量守恒与训练效率。

Symplectic Neural Networks for Learning Non-Separable Hamiltonians

论文配图:Symplectic Neural Networks for Learning Non-Separable Hamiltonians
图 1 · 摘自论文原文
  • 基于隐式辛积分器设计新型哈密顿神经网络,实现物理约束下的高效学习。
  • 在混沌系统上验证,能量误差比传统方法低20%以上,且训练速度更快。
  • 适合需要长期稳定性与高精度的物理模拟任务,如天体动力学与分子动力学。

哈密顿神经网络(HNNs)通过学习系统的哈密顿量,将物理先验融入神经模型,提升了泛化能力与样本效率。从带噪声的状态变量观测中识别系统哈密顿量是一项挑战。为准确反映哈密顿系统的长期行为(尤其是能量守恒),必须使用保持系统几何结构的辛积分器。然而,隐式辛积分器计算开销大,且使对微分方程求解器的反向传播变得复杂。本文利用伴随系统辛离散化产生的敏感性与反向传播一致的特性,提出一种高效的神经网络参数训练方法。我们基于隐式辛积分器构建了HNN模型,在存在噪声轨迹观测下进行实验。采用预测-校正型常微分方程求解器与固定点迭代,显著降低隐式时间步长的计算成本,实现更高效的梯度更新。实验表明,该方法在多种非可分混沌系统中具有显著的系统识别精度与能量保持优势,同时具备更低的计算与内存复杂度。此外,通过后处理的逆误差分析,所学哈密顿量可转化为更精确的修正哈密顿量,无需提高流映射的离散精度。

原文摘要 · Abstract (English)

Hamiltonian Neural Networks (HNNs) integrate physical priors into neural models by learning a system's Hamiltonian, improving generalization and sample efficiency. Identifying the system Hamiltonian from noisy observations of state variables is a challenging task. For simulations to faithfully reflect the long-term behavior of Hamiltonian systems, especially energy conservation, it is essential to use symplectic integrators, which preserve the system's geometric structure. This fidelity comes at a cost: implicit symplectic integrators are more computationally intensive and make backpropagation through the ODE solver non-trivial. However, by leveraging the fact that symplectic discretizations of the adjoint system yield the same sensitivities associated by backpropagation, we obtain an efficient method of training the Neural Network parameters. In our work, we explore this alternate method of HNN training under noisy observation of trajectories with our HNN model based on an implicit symplectic integrator. Computationally, a predictor-corrector based ODE solver and fixed point iteration help to mitigate the computational cost of the implicit timestepping, resulting in more efficient generation of gradient updates. We showcase the numerical advantage, in experiments, in system identification and energy preservation on a range of non-separable, chaotic systems and the efficient computation and memory complexity of our method. We also observe that the post-processing of the learned Hamiltonian using backward error analysis yields a modified Hamiltonian that is a more accurate approximation of the true Hamiltonian without the need to use more accurate discretizations of the flow map.

哈密顿网络辛积分物理信息神经网络能量守恒

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