让生成模型严格满足物理约束,提升科学建模可靠性
Strictly Constrained Generative Modeling via Split Augmented Langevin Sampling
- 通过变量分裂与对偶优化,逐步强制生成过程满足数学约束
- 在复杂物理系统中显著提升预报精度与守恒量保持能力
- 适用于扩散模型和非凸最优控制等高难度场景
深度生成模型在表征复杂物理系统方面潜力巨大,但其应用受限于生成结果缺乏物理合理性保证。确保已知物理约束被严格遵守,对于科学与工程问题至关重要。本文提出一种基于变分朗之万动力学与拉格朗日对偶的理论框架,设计了约束交替分裂增广朗之万采样(CASAL)算法,通过变量分裂实现约束的渐进式强制。我们在沃尔瑟斯坦空间中分析该算法,并推导出明确的混合时间速率。尽管方法基于朗之万动力学构建,但实证显示其可扩展至扩散模型。在复杂物理系统的扩散型数据同化任务中,强制物理约束显著提升了预测精度并更好保持关键守恒量。此外,我们还展示了CASAL在困难的非凸可行性问题中的潜力。
原文摘要 · Abstract (English)
Deep generative models hold great promise for representing complex physical systems, but their deployment is currently limited by the lack of guarantees on the physical plausibility of the generated outputs. Ensuring that known physical constraints are enforced is therefore critical when applying generative models to scientific and engineering problems. We address this limitation by developing a principled framework for sampling from a target distribution while rigorously satisfying mathematical constraints. Leveraging the variational formulation of Langevin dynamics and Lagrangian duality, we propose Constrained Alternated Split Augmented Langevin (CASAL), a novel primal-dual sampling algorithm that enforces constraints progressively through variable splitting. We analyze our algorithm in Wasserstein space and derive explicit mixing time rates. While the method is developed theoretically for Langevin dynamics, we demonstrate its applicability to diffusion models. We apply our method to diffusion-based data assimilation on a complex physical system, where enforcing physical constraints substantially improves both forecast accuracy and the preservation of critical conserved quantities. We also demonstrate the potential of CASAL for challenging non-convex feasibility problems in optimal control.
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