Uncertainty Quantification of Bandgaps in Acoustic Metamaterials with Stochastic Geometric Defects and Material Properties

This paper studies the utility of techniques within uncertainty quantification, namely spectral projection and polynomial chaos expansion, in reducing sampling needs for characterizing acoustic metamaterial dispersion band responses given stochastic material properties and geometric defects. A novel method of encoding geometric defects in an interpretable, resolution independent is showcased in the formation of input space probability distributions. Orders of magnitude sampling reductions down to $\sim10^0$ and $\sim10^1$ are achieved in the 1D and 7D input space scenarios respectively while maintaining accurate output space probability distributions through combining Monte Carlo, quadrature rule, and sparse grid sampling with surrogate model fitting.

14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon

Chemistry and materials science are complex. Recently, there have been great successes in addressing this complexity using data-driven or computational techniques. Yet, the necessity of input structured in very specific forms and the fact that there is an ever-growing number of tools creates usability and accessibility challenges. Coupled with the reality that much data in these disciplines is unstructured, the effectiveness of these tools is limited. Motivated by recent works that indicated that large language models (LLMs) might help address some of these issues, we organized a hackathon event on the applications of LLMs in chemistry, materials science, and beyond. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines.

How to See Hidden Patterns in Metamaterials with Interpretable Machine Learning

Metamaterials are composite materials with engineered geometrical micro- and meso-structures that can lead to uncommon physical properties, like negative Poisson's ratio or ultra-low shear resistance. Periodic metamaterials are composed of repeating unit-cells, and geometrical patterns within these unit-cells influence the propagation of elastic or acoustic waves and control dispersion. In this work, we develop a new interpretable, multi-resolution machine learning framework for finding patterns in the unit-cells of materials that reveal their dynamic properties. Specifically, we propose two new interpretable representations of metamaterials, called shape-frequency features and unit-cell templates. Machine learning models built using these feature classes can accurately predict dynamic material properties. These feature representations (particularly the unit-cell templates) have a useful property: they can operate on designs of higher resolutions. By learning key coarse scale patterns that can be reliably transferred to finer resolution design space via the shape-frequency features or unit-cell templates, we can almost freely design the fine resolution features of the unit-cell without changing coarse scale physics. Through this multi-resolution approach, we are able to design materials that possess target frequency ranges in which waves are allowed or disallowed to propagate (frequency bandgaps). Our approach yields major benefits: (1) unlike typical machine learning approaches to materials science, our models are interpretable, (2) our approaches leverage multi-resolution properties, and (3) our approach provides design flexibility.