用约束高斯过程回归,从光散射数据精准反演颗粒尺寸分布。
Determination of Particle-Size Distributions from Light-Scattering Measurement Using Constrained Gaussian Process Regression
- 引入约束高斯过程先验,结合伪测量与拉格朗日乘子处理物理限制。
- 通过谱展开实现低秩近似,计算效率提升且保持精度。
- 适合需要稳定、光滑、物理解释性强结果的反问题研究者。
本文提出一种基于约束高斯过程回归的新方法,用于从光学散射测量中稳健估计颗粒尺寸分布。颗粒尺寸分布的反演通常被建模为第一类弗雷德霍姆积分方程,属于病态逆问题,易受测量噪声和数据有限性影响。为此,我们采用高斯过程先验进行正则化,并通过两种方式将归一化约束融入高斯过程:一是利用伪测量施加约束,二是通过拉格朗日乘子在等价优化问题中实现。为提升计算效率,采用拉普拉斯算子特征函数对协方差核进行谱展开,获得计算可行的低秩表示,同时不损失精度。此外,我们探讨了两种互补的超参数估计策略:一种基于最大化无约束对数边缘似然的数据驱动方法,另一种则考虑物理约束。数值实验表明,所提出的约束高斯过程回归框架能准确重建颗粒尺寸分布,生成数值稳定、平滑且具有物理解释性的结果。该方法为解决逆散射问题及相关病态积分方程提供了原理严谨且高效的解决方案。
原文摘要 · Abstract (English)
In this work, we propose a novel methodology for robustly estimating particle size distributions from optical scattering measurements using constrained Gaussian process regression. The estimation of particle size distributions is commonly formulated as a Fredholm integral equation of the first kind, an ill-posed inverse problem characterized by instability due to measurement noise and limited data. To address this, we use a Gaussian process prior to regularize the solution and integrate a normalization constraint into the Gaussian process via two approaches: by constraining the Gaussian process using a pseudo-measurement and by using Lagrange multipliers in the equivalent optimization problem. To improve computational efficiency, we employ a spectral expansion of the covariance kernel using eigenfunctions of the Laplace operator, resulting in a computationally tractable low-rank representation without sacrificing accuracy. Additionally, we investigate two complementary strategies for hyperparameter estimation: a data-driven approach based on maximizing the unconstrained log marginal likelihood, and an alternative approach where the physical constraints are taken into account. Numerical experiments demonstrate that the proposed constrained Gaussian process regression framework accurately reconstructs particle size distributions, producing numerically stable, smooth, and physically interpretable results. This methodology provides a principled and efficient solution for addressing inverse scattering problems and related ill-posed integral equations.
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