34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery

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.

Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

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.

Identification and classification of exfoliated graphene flakes from microscopy images using a hierarchical deep convolutional neural network

Identification of the mechanically exfoliated graphene flakes and classification of the thickness is important in the nanomanufacturing of next-generation materials and devices that overcome the bottleneck of Moore's Law. Currently, identification and classification of exfoliated graphene flakes are conducted by human via inspecting the optical microscope images. The existing state-of-the-art automatic identification by machine learning is not able to accommodate images with different backgrounds while different backgrounds are unavoidable in experiments. This paper presents a deep learning method to automatically identify and classify the thickness of exfoliated graphene flakes on Si/SiO2 substrates from optical microscope images with various settings and background colors. The presented method uses a hierarchical deep convolutional neural network that is capable of learning new images while preserving the knowledge from previous images. The deep learning model was trained and used to classify exfoliated graphene flakes into monolayer (1L), bi-layer (2L), tri-layer (3L), four-to-six-layer (4-6L), seven-to-ten-layer (7-10L), and bulk categories. Compared with existing machine learning methods, the presented method possesses high accuracy and efficiency as well as robustness to the backgrounds and resolutions of images. The results indicated that our deep learning model has accuracy as high as 99% in identifying and classifying exfoliated graphene flakes. This research will shed light on scaled-up manufacturing and characterization of graphene for advanced materials and devices.