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Interpretable machine learning for multiscale thermal conductivity modeling in polymer nanocomposites with uncertainty quantification
Umeå University, Faculty of Science and Technology, Department of Applied Physics and Electronics.ORCID iD: 0000-0002-7171-1219
2024 (English)Conference paper, Oral presentation only (Refereed)
Abstract [en]

We introduce a novel approach that combines interpretable quantitative stochastic machine learning with multiscale analysis to predict the macroscopic thermal conductivity of graphene-enhanced polymer nanocomposites. Our method effectively addresses uncertainties in input parameters across meso and macro scales within a bottom-up modeling framework. By integrating Representative Volume Elements (RVE) with traditional Finite Element Modeling (FEM), we calculate the effective thermal conductivity through homogenization. We further enhance predictive modeling by employing the XGBoost regression tree method. To clarify the influence of input variables on model outcomes, we incorporate SHapley Additive exPlanations (SHAP) and Local Interpretable Model-agnostic Explanations (LIME). Additionally, sensitivity analyses are conducted to assess the impact of design parameters on material properties. This comprehensive approach improves both global and local interpretability, clarifying feature interactions in data-driven and physical models. It reduces the reliance on extensive analytical modeling and simulations, enhancing prediction accuracy and significantly lowering computational costs. Our method holds significant promise for the design of new composite materials optimized for thermal management.

Place, publisher, year, edition, pages
2024.
National Category
Composite Science and Engineering
Research subject
Solid Mechanics
Identifiers
URN: urn:nbn:se:umu:diva-237254OAI: oai:DiVA.org:umu-237254DiVA, id: diva2:1949905
Conference
International Conference on Data-Driven Computing and Machine Learning in Engineering 2024 (DACOMA2024), Nanjing, Jiangsu Province, China, October 12-14, 2024
Funder
The Kempe FoundationsJ. Gust. Richert stiftelseThe Royal Swedish Academy of Agriculture and Forestry (KSLA)Swedish Energy AgencySwedish Research Council FormasAvailable from: 2025-04-03 Created: 2025-04-03 Last updated: 2025-09-26Bibliographically approved

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Liu, Bokai

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CiteExportLink to record
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Citation style
  • apa
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Output format
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