L. Catherine Brinson

Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali et al. · cambridge

Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. 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.

E. A. Huerta, Ben Blaiszik, L. Catherine Brinson et al.

A foundational set of findable, accessible, interoperable, and reusable (FAIR) principles were proposed in 2016 as prerequisites for proper data management and stewardship, with the goal of enabling the reusability of scholarly data. The principles were also meant to apply to other digital assets, at a high level, and over time, the FAIR guiding principles have been re-interpreted or extended to include the software, tools, algorithms, and workflows that produce data. FAIR principles are now being adapted in the context of AI models and datasets. Here, we present the perspectives, vision, and experiences of researchers from different countries, disciplines, and backgrounds who are leading the definition and adoption of FAIR principles in their communities of practice, and discuss outcomes that may result from pursuing and incentivizing FAIR AI research. The material for this report builds on the FAIR for AI Workshop held at Argonne National Laboratory on June 7, 2022.

Mary V. Bastawrous, Zhi Chen, Alexander C. Ogren et al.

Manipulating the dispersive characteristics of vibrational waves is beneficial for many applications, e.g., high-precision instruments. architected hierarchical phononic materials have sparked promise tunability of elastodynamic waves and vibrations over multiple frequency ranges. In this article, hierarchical unit-cells are obtained, where features at each length scale result in a band gap within a targeted frequency range. Our novel approach, the ``hierarchical unit-cell template method,'' is an interpretable machine-learning approach that uncovers global unit-cell shape/topology patterns corresponding to predefined band-gap objectives. A scale-separation effect is observed where the coarse-scale band-gap objective is mostly unaffected by the fine-scale features despite the closeness of their length scales, thus enabling an efficient hierarchical algorithm. Moreover, the hierarchical patterns revealed are not predefined or self-similar hierarchies as common in current hierarchical phononic materials. Thus, our approach offers a flexible and efficient method for the exploration of new regions in the hierarchical design space, extracting minimal effective patterns for inverse design in applications targeting multiple frequency ranges.

Yoel Zimmermann, Adib Bazgir, Alexander Al-Feghali et al.

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 34 total projects developed during the second annual Large Language Model Hackathon for Applications in Materials Science and Chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Han Zhang, Anshuman Sabath, Timothy W. Dunn et al.

Contemporary scientometric indicators remain anchored in paradigms and axioms from when academic research was conducted in small scholarly communities. With the global proliferation of scientific research, academia is now organized in large communities with high rates of information incompleteness regarding work impact and individual contributions. This has significant implications for how research output is measured and quality controlled, especially as the rate of academic publishing continues to rise. Exploits of complex systems are typically found at discrete transition points where rules turn on or off, and academia is not immune to this pattern. Exploitative career boosting strategies are a growing problem, largely enabled by misaligned incentives and traditional metrics that force discretization of credit to authors and prior works despite their fundamentally continuous nature. This article introduces Liberata's scientometrics, a share based framework for academic publishing and quality control. In this system, authorship positions are replaced with contribution shares that sum to unity and encode both ordinality and relative contribution distances. These shares can be traded on Liberata's academic marketplaces for quality control services such as peer review and replication, rewarding contributors based on the long term success of the work. Citations are weighted to guard against frivolous referencing and credit inflation, and modular correction factors allow multiple measures of impact. Liberata's metrics are formalized through two fundamental graphs, Shares and References, from which the system constructs academic capital and derives scientometrics capturing impact, risk, collaboration, collusion, value of quality control, and diversification. These metrics represent academic contributions and extend naturally to institutions, regions, time periods, and research fields.

Yoel Zimmermann, Adib Bazgir, Zartashia Afzal et al.

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

Kungang Zhang, Wei Chen, Wing K. Liu et al.

Microstructure of materials is often characterized through image analysis to understand processing-structure-properties linkages. We propose a largely automated framework that integrates unsupervised and supervised learning methods to classify micrographs according to microstructure phase/class and, for multiphase microstructures, segments them into different homogeneous regions. With the advance of manufacturing and imaging techniques, the ultra-high resolution of imaging that reveals the complexity of microstructures and the rapidly increasing quantity of images (i.e., micrographs) enables and necessitates a more powerful and automated framework to extract materials characteristics and knowledge. The framework we propose can be used to gradually build a database of microstructure classes relevant to a particular process or group of materials, which can help in analyzing and discovering/identifying new materials. The framework has three steps: (1) segmentation of multiphase micrographs through a recently developed score-based method so that different microstructure homogeneous regions can be identified in an unsupervised manner; (2) {identification and classification of} homogeneous regions of micrographs through an uncertainty-aware supervised classification network trained using the segmented micrographs from Step $1$ with their identified labels verified via the built-in uncertainty quantification and minimal human inspection; (3) supervised segmentation (more powerful than the segmentation in Step $1$) of multiphase microstructures through a segmentation network trained with micrographs and the results from Steps $1$-$2$ using a form of data augmentation. This framework can iteratively characterize/segment new homogeneous or multiphase materials while expanding the database to enhance performance. The framework is demonstrated on various sets of materials and texture images.

Zhi Chen, Alexander Ogren, Chiara Daraio et al.

Machine learning models can assist with metamaterials design by approximating computationally expensive simulators or solving inverse design problems. However, past work has usually relied on black box deep neural networks, whose reasoning processes are opaque and require enormous datasets that are expensive to obtain. In this work, we develop two novel machine learning approaches to metamaterials discovery that have neither of these disadvantages. These approaches, called shape-frequency features and unit-cell templates, can discover 2D metamaterials with user-specified frequency band gaps. Our approaches provide logical rule-based conditions on metamaterial unit-cells that allow for interpretable reasoning processes, and generalize well across design spaces of different resolutions. The templates also provide design flexibility where users can almost freely design the fine resolution features of a unit-cell without affecting the user's desired band gap.