Wohlers, Mark W.McGlone, V.A.Frank, EibeHolmes, Geoffrey2026-03-162026-03-162025Wohlers, M., McGlone, V. A., Frank, E., & Holmes, G. (2025). Assessing machine learning models for near-infrared regression by measuring stability towards diffeomorphisms. Chemometrics and Intelligent Laboratory Systems, 264. https://doi.org/10.1016/j.chemolab.2025.1054490169-7439https://hdl.handle.net/10289/18060Near infrared (NIR) spectroscopy is widely used as a tool for non-destructive assessment of fruit quality by applying measured spectra to predict quality parameters such as dry matter and soluble solids content using a suitable regression method. With continued advancements in deep learning, there is potential for improved predictive performance when neural network models are applied instead of partial least-squares regression, but choosing a model remains challenging as performance is sensitive to the model's architecture. Taking inspiration from work done in image classification, we propose model selection by assessing relative stability to diffeomorphic transformations, providing a complementary approach to standard validation methods. This is particularly useful when labelled validation data is limited. Our empirical results on several NIR regression problems indicate that the proposed approach is comparable to the use of independent validation sets. In addition to the choice of deep learning architecture, we also consider the selection of the number of components in partial least-squares regression to demonstrate the method's generality.enAttribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/computer scienceconvolutional neural networksdata augmentationnear0infrared spectroscopyNIRpartial least squares regressionJournal Article10.1016/j.chemolab.2025.1054491873-32393401 Analytical Chemistry34 Chemical Sciences3401 Analytical chemistry