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.

The emergence of large language models (LLMs) has accelerated the development of self - driving laboratories (SDLs) for materials research. Despite their transformative potential, current SDL implementations rely on rigid, predefined protocols that limit the ir adaptability to dynamic experimental scenarios across different labs. A significant challenge persists in measuring how effectively AI agents can replicate the adaptive decision - making and experimental intuition of expert scientists. Here, we introduce AILA (Artificially Intelligent Lab Assistant), a framework that automates atomic force microscopy (AFM) through LLM - driven agents. Using AFM as an experimental testbed, we develop AFMBench -- a comprehensive evaluation suite that challenges AI agents based on language models like GPT - 4o and GPT - 3.5 to perform tasks spanning the sc ientific workflow: from experimental design to results analysis. Our systematic assessment shows that state - of - the - art language models struggle even with basic tasks such as documentation retrieval, leading to a significant decline in performance in multi - agent coordination scenarios . Further, we observe that LLMs exhibit a tendency to not adhere to instructions or even divagate to additional tasks beyond the original request, raising serious concerns regarding safety alignment aspects of AI agents for SDLs . Finally, w e demonstrate the application of AILA on increasingly complex experiments open - ended experiments: automated AFM calibration, high - resolution feature detection, and mechanical property measurement . Our findings emphasize the necessity for stringent benchmarking protocols before deploying AI agents as laboratory assistants across scientific disciplines.

Materials discovery and development are critical for addressing global challenges. Yet, the exponential growth in materials science literature comprising vast amounts of textual data has created significant bottlenecks in knowledge extraction, synthesis, and scientific reasoning. Large Language Models (LLMs) offer unprecedented opportunities to accelerate materials research through automated analysis and prediction. Still, their effective deployment requires domain-specific adaptation for understanding and solving domain-relevant tasks. Here, we present LLaMat, a family of foundational models for materials science developed through continued pretraining of LLaMA models on an extensive corpus of materials literature and crystallographic data. Through systematic evaluation, we demonstrate that LLaMat excels in materials-specific NLP and structured information extraction while maintaining general linguistic capabilities. The specialized LLaMat-CIF variant demonstrates unprecedented capabilities in crystal structure generation, predicting stable crystals with high coverage across the periodic table. Intriguingly, despite LLaMA-3's superior performance in comparison to LLaMA-2, we observe that LLaMat-2 demonstrates unexpectedly enhanced domain-specific performance across diverse materials science tasks, including structured information extraction from text and tables, more particularly in crystal structure generation, a potential adaptation rigidity in overtrained LLMs. Altogether, the present work demonstrates the effectiveness of domain adaptation towards developing practically deployable LLM copilots for materials research. Beyond materials science, our findings reveal important considerations for domain adaptation of LLMs, such as model selection, training methodology, and domain-specific performance, which may influence the development of specialized scientific AI systems.

Discovery of new materials has a documented history of propelling human progress for centuries and more. The behaviour of a material is a function of its composition, structure, and properties, which further depend on its processing and testing conditions. Recent developments in deep learning and natural language processing have enabled information extraction at scale from published literature such as peer-reviewed publications, books, and patents. However, this information is spread in multiple formats, such as tables, text, and images, and with little or no uniformity in reporting style giving rise to several machine learning challenges. Here, we discuss, quantify, and document these challenges in automated information extraction (IE) from materials science literature towards the creation of a large materials science knowledge base. Specifically, we focus on IE from text and tables and outline several challenges with examples. We hope the present work inspires researchers to address the challenges in a coherent fashion, providing a fillip to IE towards a materials knowledge base.

Department of Computer Science & Engineering, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India Abstract Information extraction and textual comprehension from materials literature are vital for developing an exhaustive knowledge base that enables accelerated materials discovery. Language models have demonstrated their capability to answer domain-specific questions and retrieve information from knowledge bases. However, there are no benchmark datasets in the materials domain that can evaluate the understanding of the key concepts by these language models. In this work, we curate a dataset of 650 challenging questions from the materials domain that require the knowledge and skills of a materials student who has cleared their undergraduate degree. We classify these questions based on their structure and the materials science domain-based subcategories. Further, we evaluate the performance of GPT-3.5 and GPT-4 models on solving these questions via zero-shot and chain of thought prompting. It is observed that GPT-4 gives the best performance (~62% accuracy) as compared to GPT-3.5. Interestingly, in contrast to the general observation, no significant improvement in accuracy is observed with the chain of thought prompting. To evaluate the limitations, we performed an error analysis, which revealed conceptual errors (~64%) as the major contributor compared to computational errors (~36%) towards the reduced performance of LLMs. We hope that the dataset and analysis performed in this work will promote further research in developing better materials science domain-specific LLMs and strategies for information extraction.

A crucial component in the curation of KB for a scientific domain is information extraction from tables in the domain's published articles -- tables carry important information (often numeric), which must be adequately extracted for a comprehensive machine understanding of an article. Existing table extractors assume prior knowledge of table structure and format, which may not be known in scientific tables. We study a specific and challenging table extraction problem: extracting compositions of materials (e.g., glasses, alloys). We first observe that materials science researchers organize similar compositions in a wide variety of table styles, necessitating an intelligent model for table understanding and composition extraction. Consequently, we define this novel task as a challenge for the ML community and create a training dataset comprising 4,408 distantly supervised tables, along with 1,475 manually annotated dev and test tables. We also present DiSCoMaT, a strong baseline geared towards this specific task, which combines multiple graph neural networks with several task-specific regular expressions, features, and constraints. We show that DiSCoMaT outperforms recent table processing architectures by significant margins.