Metamaterials are artificial materials designed to exhibit effective material parameters that go beyond those found in nature. Composed of unit cells with rich designability that are assembled into multiscale systems, they hold great promise for realizing next-generation devices with exceptional, often exotic, functionalities. However, the vast design space and intricate structure-property relationships pose significant challenges in their design. A compelling paradigm that could bring the full potential of metamaterials to fruition is emerging: data-driven design. In this review, we provide a holistic overview of this rapidly evolving field, emphasizing the general methodology instead of specific domains and deployment contexts. We organize existing research into data-driven modules, encompassing data acquisition, machine learning-based unit cell design, and data-driven multiscale optimization. We further categorize the approaches within each module based on shared principles, analyze and compare strengths and applicability, explore connections between different modules, and identify open research questions and opportunities.
Hengrui Zhang, Wei Wayne Chen, James M. Rondinelli et al.
Growing materials data and data-driven informatics drastically promote the discovery and design of materials. While there are significant advancements in data-driven models, the quality of data resources is less studied despite its huge impact on model performance. In this work, we focus on data bias arising from uneven coverage of materials families in existing knowledge. Observing different diversities among crystal systems in common materials databases, we propose an information entropy-based metric for measuring this bias. To mitigate the bias, we develop an entropy-targeted active learning (ET-AL) framework, which guides the acquisition of new data to improve the diversity of underrepresented crystal systems. We demonstrate the capability of ET-AL for bias mitigation and the resulting improvement in downstream machine learning models. This approach is broadly applicable to data-driven materials discovery, including autonomous data acquisition and dataset trimming to reduce bias, as well as data-driven informatics in other scientific domains.
Inspired by the recent achievements of machine learning in diverse domains, data-driven metamaterials design has emerged as a compelling paradigm that can unlock the potential of multiscale architectures. The model-centric research trend, however, lacks principled frameworks dedicated to data acquisition, whose quality propagates into the downstream tasks. Often built by naive space-filling design in shape descriptor space, metamaterial datasets suffer from property distributions that are either highly imbalanced or at odds with design tasks of interest. To this end, we present t-METASET: an active-learning-based data acquisition framework aiming to guide both diverse and task-aware data generation. Distinctly, we seek a solution to a commonplace yet frequently overlooked scenario at early stages of data-driven design of metamaterials: when a massive (~O(10^4 )) shape-only library has been prepared with no properties evaluated. The key idea is to harness a data-driven shape descriptor learned from generative models, fit a sparse regressor as a start-up agent, and leverage metrics related to diversity to drive data acquisition to areas that help designers fulfill design goals. We validate the proposed framework in three deployment cases, which encompass general use, task-specific use, and tailorable use. Two large-scale mechanical metamaterial datasets are used to demonstrate the efficacy. Applicable to general image-based design representations, t-METASET could boost future advancements in data-driven design.
Wei Wayne Chen, Doksoo Lee, Oluwaseyi Balogun et al.
Deep generative models have demonstrated effectiveness in learning compact and expressive design representations that significantly improve geometric design optimization. However, these models do not consider the uncertainty introduced by manufacturing or fabrication. Past work that quantifies such uncertainty often makes simplifying assumptions on geometric variations, while the "real-world", "free-form" uncertainty and its impact on design performance are difficult to quantify due to the high dimensionality. To address this issue, we propose a Generative Adversarial Network-based Design under Uncertainty Framework (GAN-DUF), which contains a deep generative model that simultaneously learns a compact representation of nominal (ideal) designs and the conditional distribution of fabricated designs given any nominal design. This opens up new possibilities of 1)~building a universal uncertainty quantification model compatible with both shape and topological designs, 2)~modeling free-form geometric uncertainties without the need to make any assumptions on the distribution of geometric variability, and 3)~allowing fast prediction of uncertainties for new nominal designs. We can combine the proposed deep generative model with robust design optimization or reliability-based design optimization for design under uncertainty. We demonstrated the framework on two real-world engineering design examples and showed its capability of finding the solution that possesses better performances after fabrication.
Deep generative models have demonstrated effectiveness in learning compact and expressive design representations that significantly improve geometric design optimization. However, these models do not consider the uncertainty introduced by manufacturing or fabrication. Past work that quantifies such uncertainty often makes simplified assumptions on geometric variations, while the "real-world" uncertainty and its impact on design performance are difficult to quantify due to the high dimensionality. To address this issue, we propose a Generative Adversarial Network-based Design under Uncertainty Framework (GAN-DUF), which contains a deep generative model that simultaneously learns a compact representation of nominal (ideal) designs and the conditional distribution of fabricated designs given any nominal design. We demonstrated the framework on two real-world engineering design examples and showed its capability of finding the solution that possesses better performances after fabrication.