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Inverse design of spinodoid structures through Bayesian optimization

Activity: Talk or presentation at external institutions/eventsTalk/PresentationContributed

Date

22 Jul 2024

Description

In this contribution, we propose a general framework to inversely designing mesostructures using structure-property linkages. Typically, large datasets are necessary. Experiments alone are prohibitively expensive. Therefore, computational
augmentation is employed to allow for data-driven approaches even in this data scarce regime. In an iterative procedure (1) mesostructures are characterized by descriptors, (2) effective properties are derived from numerical simulations, (3) structureproperty linkages are set up using a Gaussian process, (4) descriptors of new candidate mesostructures are proposed by Bayesian optimization and (5) mesostructures are reconstructed. Steps 2 through 5 are repeated until a desired convergence criterion is reached, e.g., the uncertainty of the structure-property linkage is decreased or a mesostructured with preferable properties is found. This framework is applied and presented at the example of spinodoid structures. Augmenting a small initial data set by in silico reconstructed spinodoid structures and their simulated effective properties allows for deriving improved structure-property linkages and, thus, finding potentially optimal structures or predicting properties.

Conference

Title16th World Congress on Computational Mechanics & 4th Pan American Congress on Computational Mechanics
Abbreviated titleWCCM 2024 / PANACM 2024
Duration21 - 26 July 2024
LocationVancouver Convention Centre
CityVancouver
CountryCanada

Keywords

Keywords

  • Inverse design, Materials design, Architected materials, Bayesian optimization