arXiv:2511.12842physics.comp-phcs.LG2025-11

用小系统模拟数据训练大系统宏观动态模型,突破计算瓶颈。

Scalable learning of macroscopic stochastic dynamics

  • 通过局部片段演化生成大系统训练数据对
  • 在多种系统上实现高精度宏观动态建模
  • 适合材料模拟与复杂系统建模的研究者

复杂物理系统的宏观动力学描述对于理解与调控材料行为至关重要。随着数据和算力的增加,机器学习成为从微观轨迹模拟中构建精确宏观模型的有力替代方案。然而,对于空间扩展系统,直接模拟足够大的微观系统以反映宏观行为仍不可行。本文提出一种框架,仅使用小系统模拟即可学习大规模随机微观系统的宏观动态。该框架采用局部演化策略,在局部区域生成大系统快照的训练数据对,识别与宏观可观测量相关的闭合变量,并设计专用损失函数学习宏观动态。此外,引入分层上采样机制,高效地从小微系统轨迹分布生成大系统快照。我们通过多种随机空间扩展系统(包括随机偏微分方程系统、理想化格点自旋系统及更真实的NbMoTa合金系统)实证了该框架的准确性与鲁棒性。

原文摘要 · Abstract (English)

Macroscopic dynamical descriptions of complex physical systems are crucial for understanding and controlling material behavior. With the growing availability of data and compute, machine learning has become a promising alternative to first-principles methods to build accurate macroscopic models from microscopic trajectory simulations. However, for spatially extended systems, direct simulations of sufficiently large microscopic systems that inform macroscopic behavior is prohibitive. In this work, we propose a framework that learns the macroscopic dynamics of large stochastic microscopic systems using only small-system simulations. Our framework employs a partial evolution scheme to generate training data pairs by evolving large-system snapshots within local patches. We subsequently identify the closure variables associated with the macroscopic observables and learn the macroscopic dynamics using a custom loss. Furthermore, we introduce a hierarchical upsampling scheme that enables efficient generation of large-system snapshots from small-system trajectory distributions. We empirically demonstrate the accuracy and robustness of our framework through a variety of stochastic spatially extended systems, including those described by stochastic partial differential equations, idealised lattice spin systems, and a more realistic NbMoTa alloy system.

宏观建模机器学习材料模拟随机系统

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