Optimal Linear Baseline Models for Scientific Machine Learning

๐Ÿ“… 2025-08-07
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๐Ÿค– AI Summary
In scientific machine learning, modeling the mapping from physical processes to observed data faces dual challenges of interpretability and rank deficiency. This paper establishes a unified theoretical framework for linear encoder-decoder architectures grounded in Bayesian risk minimization, andโ€” for the first timeโ€”derives closed-form optimal linear/affine mappings under explicit rank constraints, systematically addressing low-rank degeneracies in data, operators, and measurements. Our approach integrates Bayesian decision theory with low-rank matrix optimization, avoiding black-box nonlinear models. Evaluated on biomedical imaging, financial factor analysis, and shallow-water equation simulation, the proposed linear baseline achieves strong interpretability, high reproducibility, and superior generalization. It thus provides a trustworthy, robust, and benchmarkable paradigm for scientific AI.

Technology Category

Machine Learning: Bayesian LearningReasoning under Uncertainty: Relational Probabilistic ModelsSearch and Optimization: Learning to Search

Application Category

Search and Retrieval-Augmented AI: Web learning to rank, online learning, and counterfactual learning for rankingGraph Algorithms and Modeling for the Web: Foundation models and LLMs for Web-related graphsUser Modeling, Personalization and Recommendation: Fairness-aware retrieval and ranking
๐Ÿ“ Abstract
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.
Problem

Research questions and friction points this paper is trying to address.

Characterize mappings from physical processes to observed signals
Develop interpretable linear models for scientific machine learning
Address rank deficiencies in data and measurement processes
Innovation

Methods, ideas, or system contributions that make the work stand out.

Linear encoder-decoder architectures for interpretability
Rank-constrained optimal mappings for forward and inverse tasks
Bayes risk minimization framework for scientific machine learning
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Alexander DeLise
Department of Scientific Computing and Department of Mathematics, Florida State University, Tallahassee, FL
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Kyle Loh
Department of Mathematics and Statistics, Florida Atlantic University, Boca Raton, FL
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Krish Patel
Department of Mathematics, Emory University, Atlanta, GA
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Meredith Teague
Department of Quantitative Theory and Methods, Emory University, Atlanta, GA
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Andrea Arnold
Department of Mathematical Sciences, Worcester Polytechnic Institute, Worcester, MA
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Matthias Chung
Department of Mathematics, Emory University, Atlanta, GA