arXiv:2508.05831cs.LGcs.NA2025-08

提出线性模型的最优解法,为科学机器学习提供可解释基准。

Optimal Linear Baseline Models for Scientific Machine Learning

  • 基于贝叶斯风险最小化推导线性编码器-解码器的最优映射。
  • 在生物成像、金融分析等数据上验证理论结果,支持秩缺陷场景。
  • 适合需要可解释性的科学建模任务,是神经网络的可靠对比基线。

在科学领域中,核心挑战在于刻画并计算从物理过程到观测信号的映射关系。尽管非线性神经网络已取得显著成果,但其理论不透明,限制了在需高可解释性场景中的应用。相比之下,线性神经网络为理解复杂关系提供了简单而有效的基础。本文构建统一理论框架,通过贝叶斯风险最小化分析线性编码器-解码器架构,推导出前向建模与反演恢复任务的闭式、秩约束线性及仿射线性最优映射。该方法推广了现有范式,可处理数据、前向算子和测量过程中的秩不足问题。我们在生物医学成像、金融因子分析及浅水方程模拟等数据集上进行数值实验,验证了理论的有效性。本工作为科学机器学习中的学习模型提供了稳健的基准,有助于理解和评估深度神经网络性能。

原文摘要 · Abstract (English)

Across scientific domains, a fundamental challenge is to characterize and compute the mappings from underlying physical processes to observed signals and measurements. While nonlinear neural networks have achieved considerable success, they remain theoretically opaque, which hinders adoption in contexts where interpretability is paramount. In contrast, linear neural networks serve as a simple yet effective foundation for gaining insight into these complex relationships. In this work, we develop a unified theoretical framework for analyzing linear encoder-decoder architectures through the lens of Bayes risk minimization for solving data-driven scientific machine learning problems. We derive closed-form, rank-constrained linear and affine linear optimal mappings for forward modeling and inverse recovery tasks. Our results generalize existing formulations by accommodating rank-deficiencies in data, forward operators, and measurement processes. We validate our theoretical results by conducting numerical experiments on datasets from simple biomedical imaging, financial factor analysis, and simulations involving nonlinear fluid dynamics via the shallow water equations. This work provides a robust baseline for understanding and benchmarking learned neural network models for scientific machine learning problems.

科学机器学习线性模型可解释性最优映射

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