让机器学习无序微观系统的宏观演化,提升预测精度与鲁棒性。
Learning Permutation-invariant Macroscopic Dynamics

- 用排列不变编码器学习无序粒子系统的低维隐状态
- 联合学习可观测量的宏观动力学与隐状态演化
- 适用于粒子系统、流体混合、聚合物拉伸等多种场景
高维微观系统宏观动力学的准确建模在科学领域具有广泛意义。现有数据驱动方法通常通过自编码器学习低维隐状态,但假设输入中微观自由度有固定顺序。然而在粒子系统等场景中,微观状态本质上是无序的。为此,本文提出一种排列不变的自编码框架:采用排列不变编码器,并设计解码器重建观测点处的质量分布,而非逐样本重构。同时联合学习可观测量的宏观动力学与隐状态演化。实验表明该方法在多种微观系统中均具有效性和鲁棒性,包括交互粒子系统的能量演化、Lennard-Jones流体的混合动力学,以及延展力场中聚合物运动视频的拉伸动力学建模。
原文摘要 · Abstract (English)
Accurately modeling the macroscopic dynamics of high-dimensional microscopic systems is of broad interest across the sciences. Many data-driven approaches learn a low-dimensional latent state through an autoencoder trained for pointwise input reconstruction. These methods typically assume a fixed ordering of microscopic degrees of freedom in the input. However, in many settings, such as particle systems, the microscopic state is inherently unordered. This motivates an autoencoder framework that learns permutation-invariant latent representations. To this end, we adopt a permutation-invariant encoder and design the decoder to reconstruct the mass distribution centered at the observed points rather than per-sample reconstruction. We then jointly learn the macroscopic dynamics of the observables together with the latent states. We demonstrate the effectiveness and robustness of the proposed method across a range of microscopic settings, including learning the energy dynamics in interacting particle systems, predicting mixing dynamics in Lennard-Jones fluids, and modeling the stretching dynamics from video data of polymers moving in an elongational force field.
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