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arXiv 提交日期: 2026-05-04
📄 Abstract - CNNs for Vis-NIR Chemometrics: From Contradiction to Conditional Design

Near-infrared (NIR; a.k.a.\ NIRS) deep-learning studies in chemometrics increasingly report mutually inconsistent conclusions regarding convolutional neural network (CNN) design, including small versus large kernels, shallow versus deep architectures, raw spectra versus preprocessing, and single-domain training versus transfer learning. As a result, the same architecture can appear superior in one study and inferior in another, creating a practical impasse for chemometric practitioners. In this review, we argue that these contradictions are not evidence of irreconcilable methods but a structurally expected consequence of uncontrolled moderating variables. Specifically, we trace recurring disagreements to (i) the indirect nature of Vis--NIR measurement in water-dominated matrices, (ii) mismatch between effective receptive field (ERF) and the width of informative spectral structure, and (iii) validation design (including split strategy, hyperparameter tuning budget, and exposure to deployment-like shifts) acting as a hidden hyperparameter that can dominate model ranking. Building on evidence from published chemometrics and spectroscopy studies, we propose a conditional design framework that links architecture and preprocessing choices to spectral physics, dataset regime, and intended deployment scenario. Overall, the proposed perspective moves DL Chemometrics from template-driven architecture selection toward reproducible, physics-aware, and deployment-aligned model comparison.

顶级标签: machine learning systems
详细标签: convolutional neural networks chemometrics near-infrared spectroscopy model design deep learning 或 搜索:

面向可见-近红外化学计量学的卷积神经网络:从矛盾到条件化设计 / CNNs for Vis-NIR Chemometrics: From Contradiction to Conditional Design


1️⃣ 一句话总结

这篇综述指出,在近红外光谱分析中,关于卷积神经网络设计(如核大小、网络深度、数据预处理等)的研究结论相互矛盾,但并非方法本身有问题,而是因为忽略了光谱物理特性、有效感受野与光谱结构匹配以及验证策略等关键调节变量,因此提出了一种根据光谱特性和应用场景灵活选择模型的条件化设计框架。

源自 arXiv: 2605.02636