arXiv:2506.06558cs.LGcs.NE2025-06中稿 · ICLR被引 2

用随机特征替代梯度优化,让物理系统神经网络训练快150到600倍。

Rapid training of Hamiltonian graph networks using random features

  • 用随机特征直接构造参数,跳过传统迭代优化过程。
  • 在含10000粒子的多体系统上训练速度提升150-600倍,精度相当。
  • 小系统训练后可零样本泛化至4096节点,适合复杂物理建模。

数据驱动建模中保持物理对称性与约束仍是核心挑战。将物理定律融入图神经网络,可实现复杂多体动力学的合理建模,并获得准确且排列不变的模型。然而,使用迭代梯度下降优化器(如Adam、RMSProp、LBFGS)训练图神经网络通常耗时较长,尤其在大规模复杂系统中。我们对比15种不同优化器,发现通过用随机特征构建参数替代迭代优化,哈密顿图网络(HGN)可实现150–600倍加速,同时保持相近精度。方法在多种模拟中表现稳健,包括高达10,000粒子、不同几何结构的多体质量弹簧系统和分子动力学系统,且保持排列、旋转和平移不变性。该方法经NeurIPS 2022数据集与基准测试赛道验证,展现出高度通用性。即使仅在8节点系统上训练,模型也能零样本泛化至4096节点系统,无需重新训练。本工作挑战了迭代梯度下降在物理系统神经网络训练中的主导地位。

原文摘要 · Abstract (English)

Learning dynamical systems that respect physical symmetries and constraints remains a fundamental challenge in data-driven modeling. Integrating physical laws with graph neural networks facilitates principled modeling of complex N-body dynamics and yields accurate and permutation-invariant models. However, training graph neural networks with iterative, gradient-descent-based optimization algorithms (e.g., Adam, RMSProp, LBFGS) often leads to slow training, especially for large, complex systems. In comparison to 15 different optimizers, we demonstrate that Hamiltonian Graph Networks (HGN) can be trained 150-600x faster - but with comparable accuracy - by replacing iterative optimization with random feature-based parameter construction. We show robust performance in diverse simulations, including N-body mass-spring and molecular dynamics systems in up to dimensions and 10,000 particles with different geometries, while retaining essential physical invariances with respect to permutation, rotation, and translation. Our proposed approach is benchmarked using a NeurIPS 2022 Datasets and Benchmarks Track publication to further demonstrate its versatility. We reveal that even when trained on minimal 8-node systems, the model can generalize in a zero-shot manner to systems as large as 4096 nodes without retraining. Our work challenges the dominance of iterative gradient-descent-based optimization algorithms for training neural network models for physical systems.

图神经网络物理建模加速训练零样本泛化

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。