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Interpretability versus performance of analytical and neural-network-based permeability prediction models: Exploring separability, monotonicity, and dimensional consistency
University of Gothenburg, Sweden; Chalmers University of Technology, Sweden.
RISE Research Institutes of Sweden, Bioekonomi och hälsa, Livsmedel. University of Gothenburg, Sweden; Chalmers University of Technology, Sweden; AstraZeneca, Sweden.
2025 (Engelska)Ingår i: Physical review. E, ISSN 2470-0045, E-ISSN 2470-0053, Vol. 111, nr 4, artikel-id 045509Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Effective mass transport properties of porous materials, such as permeability, are heavily influenced by their three-dimensional microstructure. There are numerous models developed for the prediction of permeability from microstructural characteristics, ranging from straightforward analytical relationships to high-performing machine learning models based on neural networks. There is an inherent tradeoff between predictive performance and interpretability; analytical models do not provide the best predictive performance but are relatively simple to understand. Neural networks, on the other hand, provide better predictive performance but are harder to interpret. In this paper, we investigate a multitude of models on the performance-versus-interpretability spectrum. Specifically, we use a dataset of 90000 microstructures developed elsewhere and consider the prediction of permeability using the microstructural descriptors porosity, specific surface area, and geodesic tortuosity. At the respective ends of the spectrum, we study analytical, power-law-type models and fully connected neural networks. In between, we study neural networks that are either separable, monotonic, or both separable and monotonic. Establishing monotonic relationships is particularly interesting considering the potential for solving the inverse microstructure design problem using gradient-based methods. In addition, we study versions of these models that are consistent and inconsistent in terms of physical dimension.

Ort, förlag, år, upplaga, sidor
American Physical Society , 2025. Vol. 111, nr 4, artikel-id 045509
Nyckelord [en]
Inverse problems; Microstructure; Interpretability; Monotonicity; Monotonics; Network-based; Neural-networks; Performance; Permeability prediction; Prediction modelling; Predictive performance; Spectra’s; article; human; machine learning; male; nerve cell network; permeability; porosity; prediction; predictive model; surface area; Microporous materials
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Livsmedelsvetenskap
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URN: urn:nbn:se:ri:diva-78599DOI: 10.1103/PhysRevE.111.045509Scopus ID: 2-s2.0-105004182355OAI: oai:DiVA.org:ri-78599DiVA, id: diva2:1965872
Anmärkning

M.R. acknowledges the financial support of the SwedishResearch Council for Sustainable Development (Grant No.2019-01295) and the Swedish Research Council (Grant No.2023-04248). The computations were enabled by resourcesprovided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS), partially funded by theSwedish Research Council (Grant No. 2022-06725).

Tillgänglig från: 2025-06-09 Skapad: 2025-06-09 Senast uppdaterad: 2025-09-23Bibliografiskt granskad

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