arXiv:2602.10451cs.LGphysics.comp-ph2026-02

用物理规律约束的混合模型,让机器学习更懂复杂系统的多模式行为。

A Multimodal Conditional Mixture Model with Distribution-Level Physics Priors

  • 基于混合密度网络显式建模多模式输出分布
  • 通过物理方程惩罚项确保生成结果符合真实物理规律
  • 适合需要解释性的科学建模场景,如非线性系统与冲击动力学

许多科学与工程系统因潜在状态切换和非唯一物理机制表现出固有的多模态行为。在保持物理一致性与可解释性的前提下,学习完整条件分布仍是挑战。尽管机器学习在多模态生成建模上取得进展,但其与物理约束建模的融合仍不成熟,尤其在数据有限或需保留物理结构时。本文提出一种基于混合密度表示的物理信息多模态条件建模框架。混合密度网络(MDNs)提供多模态条件分布的显式可解释参数化。通过各成分特异性正则化项,对违反控制方程或物理定律的行为施加惩罚。该方法自然支持非唯一性与随机性,同时计算高效且易于条件输入。在多个科学问题中验证:包括非线性动力系统中的分岔现象、随机偏微分方程及原子尺度冲击动力学。与代表性的条件流匹配(CFM)模型对比,结果表明MDN在性能上具有竞争力,且模型更简单、更可解释。

原文摘要 · Abstract (English)

Many scientific and engineering systems exhibit intrinsically multimodal behavior arising from latent regime switching and non-unique physical mechanisms. In such settings, learning the full conditional distribution of admissible outcomes in a physically consistent and interpretable manner remains a challenge. While recent advances in machine learning have enabled powerful multimodal generative modeling, their integration with physics-constrained scientific modeling remains nontrivial, particularly when physical structure must be preserved or data are limited. This work develops a physics-informed multimodal conditional modeling framework based on mixture density representations. Mixture density networks (MDNs) provide an explicit and interpretable parameterization of multimodal conditional distributions. Physical knowledge is embedded through component-specific regularization terms that penalize violations of governing equations or physical laws. This formulation naturally accommodates non-uniqueness and stochasticity while remaining computationally efficient and amenable to conditioning on contextual inputs. The proposed framework is evaluated across a range of scientific problems in which multimodality arises from intrinsic physical mechanisms rather than observational noise, including bifurcation phenomena in nonlinear dynamical systems, stochastic partial differential equations, and atomistic-scale shock dynamics. In addition, the proposed method is compared with a conditional flow matching (CFM) model, a representative state-of-the-art generative modeling approach, demonstrating that MDNs can achieve competitive performance while offering a simpler and more interpretable formulation.

多模态建模物理信息生成模型可解释性

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