arXiv:2410.23938cs.LGmath.DS2024-10NeurIPS被引 3

只用部分微观受力就能学出宏观动态,大幅降低计算开销。

Learning Macroscopic Dynamics from Partial Microscopic Observations

  • 基于力的稀疏性假设,仅需计算部分坐标的受力。
  • 在多种系统上验证了模型精度高、省力且抗干扰强。
  • 适合需要高效建模复杂系统的材料设计与仿真领域。

系统宏观可观测量在新材料设计等实际应用中备受关注。现有方法依赖微观轨迹模拟,需计算或测量所有微观坐标的受力,对真实系统而言计算成本过高。本文提出一种新方法,仅需对部分微观坐标计算受力即可学习宏观动力学。该方法基于稀疏性假设:每个微观坐标的受力仅依赖少数其他坐标。核心思路是将宏观坐标上的训练过程映射回微观坐标,利用部分受力的随机估计来更新模型参数。我们在理论条件下提供了该方法的合理性证明,并在多种微观系统上验证了其有效性,包括由偏微分方程或分子动力学模拟建模的系统。结果表明,该方法在学习宏观闭合模型时兼具高精度、低计算开销和强鲁棒性。

原文摘要 · Abstract (English)

Macroscopic observables of a system are of keen interest in real applications such as the design of novel materials. Current methods rely on microscopic trajectory simulations, where the forces on all microscopic coordinates need to be computed or measured. However, this can be computationally prohibitive for realistic systems. In this paper, we propose a method to learn macroscopic dynamics requiring only force computations on a subset of the microscopic coordinates. Our method relies on a sparsity assumption: the force on each microscopic coordinate relies only on a small number of other coordinates. The main idea of our approach is to map the training procedure on the macroscopic coordinates back to the microscopic coordinates, on which partial force computations can be used as stochastic estimation to update model parameters. We provide a theoretical justification of this under suitable conditions. We demonstrate the accuracy, force computation efficiency, and robustness of our method on learning macroscopic closure models from a variety of microscopic systems, including those modeled by partial differential equations or molecular dynamics simulations.

宏观建模稀疏性计算效率动力学学习

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