Machine learning for the generative design of mechanical metamaterials

Abstract

Mechanical metamaterials - engineered materials whose behavior is defined by their internal structure rather than their base material - have received great attention for the unusual properties they can exhibit. However, while the forward problem of predicting the mechanical behavior of a given metamaterial can be reliably done through simulation or experiments, the inverse problem - designing metamaterials with specific properties - remains difficult, especially for heterogeneous metamaterials composed of multiple unit cells. This dissertation explores the use of generative machine learning to address this inverse design problem. The first part of the work investigates how inverse and generative models can be conditioned to produce unit cells with prescribed mechanical properties and how they can be used to generate multiple valid solutions for the same target. This is examined using a curved-beam metamaterial, which allows a compact geometric representation without complex design restrictions. The effect these restrictions have on the generative models is investigated in the second part. For this, a number of generative models - Variational Autoencoders, Generative Adversarial Networks, and Diffusion Models - are evaluated on a kirigami metamaterial where dependencies between the cuts cause intricate design constraints. The final part covers the challenges that arise when generative models are applied to heterogeneous metamaterials, in which multiple unit cells are combined to create spatially varying mechanical properties. The results show that the applicability of generative models for the design of metamaterials strongly depends on the choice of geometric parameterization. Generative models make assumptions about their input data that generally hold for images, but can be invalid for metamaterials when complex dependencies between the input parameters exist. B-splines can provide a representation without those dependencies and are therefore well suited to be paired up with generative models. Furthermore, it is also important how these geometrical parameters are sampled to create the training data for the generative models, as this sampling also affects the distribution of the properties in the training data. Overall, while generative machine learning models prove effective for the inverse design of mechanical metamaterials their successful application requires careful parameterization and selection of the training data.