arXiv:2504.08766cond-mat.softcs.LG2025-04被引 14

用机器学习解决颗粒材料仿真的计算难题,推动工业数字孪生发展

Towards scientific machine learning for granular material simulations -- challenges and opportunities

  • 提出七类颗粒材料跨尺度行为挑战,界定研究边界
  • 融合图神经网络与神经算子,实现高维数据高效建模
  • 提供可落地的机器学习流程,适合仿真与工业应用者参考

颗粒材料的微观机制(如颗粒间及颗粒-流体相互作用)决定其宏观行为。尽管颗粒尺度模拟能揭示这些交互细节,但计算成本常难以承受。由颗粒材料与机器学习领域研究人员共同参与的洛伦兹中心研讨会,梳理了机器学习在离散颗粒介质中的最新进展。本文基于研讨成果,定义颗粒材料并识别出跨越气态、液态到固态等多尺度、多物理态下的七项核心挑战。解决这些挑战对构建可靠高效的颗粒系统数字孪生至关重要。为向颗粒材料界展示机器学习潜力,本文综述了经典与新兴的机器/深度学习方法:包括用于路径依赖本构关系的序列学习模型、用于高维数据表示的编码器-解码器结构、图神经网络及神经算子新进展;还探讨了降阶建模与概率学习技术,以应对物理与数据驱动模型带来的不确定性。文章提出统一数据结构与建模流程的工作流,指导机器学习代理模型的选择、训练与部署。最后通过两个代表性案例,分别针对固态与液态颗粒材料,演示该工作流的实际应用。

原文摘要 · Abstract (English)

Micro-scale mechanisms, such as inter-particle and particle-fluid interactions, govern the behaviour of granular systems. While particle-scale simulations provide detailed insights into these interactions, their computational cost is often prohibitive. Attended by researchers from both the granular materials (GM) and machine learning (ML) communities, a recent Lorentz Center Workshop on "Machine Learning for Discrete Granular Media" brought the ML community up to date with GM challenges. This position paper emerged from the workshop discussions. We define granular materials and identify seven key challenges that characterise their distinctive behaviour across various scales and regimes, ranging from gas-like to fluid-like and solid-like. Addressing these challenges is essential for developing robust and efficient digital twins for granular systems in various industrial applications. To showcase the potential of ML to the GM community, we present classical and emerging machine/deep learning techniques that have been, or could be, applied to granular materials. We reviewed sequence-based learning models for path-dependent constitutive behaviour, followed by encoder-decoder type models for representing high-dimensional data. We then explore graph neural networks and recent advances in neural operator learning. Lastly, we discuss model-order reduction and probabilistic learning techniques for high-dimensional parameterised systems, which are crucial for quantifying uncertainties arising from physics-based and data-driven models. We present a workflow aimed at unifying data structures and modelling pipelines and guiding readers through the selection, training, and deployment of ML surrogates for granular material simulations. Finally, we illustrate the workflow's practical use with two representative examples, focusing on granular materials in solid-like and fluid-like regimes.

颗粒材料机器学习数字孪生仿真加速

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