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Abstract Multifunctional metamaterials (MMM) bear promise as next‐generation material platforms supporting miniaturization and customization. Despite many proof‐of‐concept demonstrations and the proliferation of deep learning assisted design, grand challenges of inverse design for MMM, especially those involving heterogeneous fields possibly subject to either mutual meta‐atom coupling or long‐range interactions, remain largely under‐explored. To this end, a data‐driven design framework is presented, which streamlines the inverse design of MMMs involving heterogeneous fields. A core enabler is implicit Fourier neural operator (IFNO), which predicts heterogeneous fields distributed across a metamaterial array, thus in general at odds with homogenization assumptions. Additionally, a standard formulation of inverse problem covering a broad class of MMMs is presented, together with gradient‐based multitask concurrent optimization identifying a set of Pareto‐optimal architecture‐stimulus (A‐S) pairs. Fourier multiclass blending is proposed to synthesize inter‐class meta‐atoms anchored on a set of geometric motifs, while enjoying training‐free dimension reduction and built‐it reconstruction. Interlocking the three pillars, the framework is validated for light‐by‐light programmable nanoantenna, whose design involves vast space jointly spanned by quasi‐freeform supercells, maneuverable incident phase distributions, and conflicting figure‐of‐merits (FoM) involving on‐demand localization patterns. Accommodating all the challenges, the framework can propel future advancements of MMM. 

Abstract 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. This review provides a holistic overview of this rapidly evolving field, emphasizing the general methodology instead of specific domains and deployment contexts. Existing research is organized into data‐driven modules, encompassing data acquisition, machine learning‐based unit cell design, and data‐driven multiscale optimization. The approaches are further categorized 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. 

AbstractFor over three decades, the materials tetrahedron has captured the essence of materials science and engineering with its interdependent elements of processing, structure, properties, and performance. As modern computational and statistical techniques usher in a new paradigm of data-intensive scientific research and discovery, the rate at which the field of materials science and engineering capitalizes on these advances hinges on collaboration between numerous stakeholders. Here, we provide a contemporary extension to the classic materials tetrahedron with a dual framework—adapted from the concept of a “digital twin”—which offers a nexus joining materials science and information science. We believe this high-level framework, the materials–information twin tetrahedra (MITT), will provide stakeholders with a platform to contextualize, translate, and direct efforts in the pursuit of propelling materials science and technology forward. Impact statementThis article provides a contemporary reimagination of the classic materials tetrahedron by augmenting it with parallel notions from information science. Since the materials tetrahedron (processing, structure, properties, performance) made its first debut, advances in computational and informational tools have transformed the landscape and outlook of materials research and development. Drawing inspiration from the notion of a digital twin, the materials–information twin tetrahedra (MITT) framework captures a holistic perspective of materials science and engineering in the presence of modern digital tools and infrastructures. This high-level framework incorporates sustainability and FAIR data principles (Findable, Accessible, Interoperable, Reusable)—factors that recognize how systems impact and interact with other systems—in addition to the data and information flows that play a pivotal role in knowledge generation. The goal of the MITT framework is to give stakeholders from academia, industry, and government a communication tool for focusing efforts around the design, development, and deployment of materials in the years ahead. Graphic abstract 

Abstract Graph databases capture richly linked domain knowledge by integrating heterogeneous data and metadata into a unified representation. Here, we present the use of bespoke, interactive data graphics (bar charts, scatter plots, etc.) for visual exploration of a knowledge graph. By modeling a chart as a set of metadata that describes semantic context (SPARQL query) separately from visual context (Vega-Lite specification), we leverage the high-level, declarative nature of the SPARQL and Vega-Lite grammars to concisely specify web-based, interactive data graphics synchronized to a knowledge graph. Resources with dereferenceable URIs (uniform resource identifiers) can employ the hyperlink encoding channel or image marks in Vega-Lite to amplify the information content of a given data graphic, and published charts populate a browsable gallery of the database. We discuss design considerations that arise in relation to portability, persistence, and performance. Altogether, this pairing of SPARQL and Vega-Lite—demonstrated here in the domain of polymer nanocomposite materials science—offers an extensible approach to FAIR (findable, accessible, interoperable, reusable) scientific data visualization within a knowledge graph framework. 

Abstract The data-driven approach is emerging as a promising method for the topological design of the multiscale structure with greater efficiency. However, existing data-driven methods mostly focus on a single class of unit cells without considering multiple classes to accommodate spatially varying desired properties. The key challenge is the lack of inherent ordering or “distance” measure between different classes of unit cells in meeting a range of properties. To overcome this hurdle, we extend the newly developed latent-variable Gaussian process (LVGP) to creating multi-response LVGP (MRLVGP) for the unit cell libraries of metamaterials, taking both qualitative unit cell concepts and quantitative unit cell design variables as mixed-variable inputs. The MRLVGP embeds the mixed variables into a continuous design space based on their collective effect on the responses, providing substantial insights into the interplay between different geometrical classes and unit cell materials. With this model, we can easily obtain a continuous and differentiable transition between different unit cell concepts that can render gradient information for multiscale topology optimization. While the proposed approach has a broader impact on the concurrent topological and material design of engineered systems, we demonstrate its benefits through multiscale topology optimization with aperiodic unit cells. Design examples reveal that considering multiple unit cell types can lead to improved performance due to the consistent load-transferred paths for micro- and macrostructures. 

There is an urgent need for ready access to published data for advances in materials design, and natural language processing (NLP) techniques offer a promising solution for extracting relevant information from scientific publications. In this paper, we present a domain-specific approach utilizing a Transformer-based model, T5, to automate the generation of sample lists in the field of polymer nanocomposites (PNCs). Leveraging large-scale corpora, we employ advanced NLP techniques including named entity recognition and relation extraction to accurately extract sample codes, compositions, group references, and properties from PNC papers. The T5 model demonstrates competitive performance in relation extraction using a TANL framework and an EM-style input sequence. Furthermore, we explore multi-task learning and joint-entity-relation extraction to enhance efficiency and address deployment concerns. Our proposed methodology, from corpora generation to model training, showcases the potential of structured knowledge extraction from publications in PNC research and beyond. 

Advances in materials science require leveraging past findings and data from the vast published literature. While some materials data repositories are being built, they typically rely on newly created data in narrow domains because extracting detailed data and metadata from the enormous wealth of publications is immensely challenging. The advent of large language models (LLMs) presents a new opportunity to rapidly and accurately extract data and insights from the published literature and transform it into structured data formats for easy query and reuse. In this paper, we build on initial strategies for using LLMs for rapid and autonomous data extraction from materials science articles in a format curatable by materials databases. We presented the subdomain of polymer composites as our example use case and demonstrated the success and challenges of LLMs on extracting tabular data. We explored diferent table representations for use with LLMs, fnding that a multimodal model with an image input yielded the most promising results. This model achieved an accuracy score of 0.910 for composition information extraction and an F1 score of 0.863 for property name information extraction. With the most conservative evaluation for the property extraction requiring exact match in all the details, we obtained an F1 score of 0.419. We observed that by allowing varying degrees of fexibility in the evaluation, the score can increase to 0.769. We envision that the results and analysis from this study will promote further research directions in developing information extraction strategies from materials information sources.