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Large Language Models (LLMs) are increasingly utilized for large-scale extraction and organization of unstructured data owing to their exceptional Natural Language Processing (NLP) capabilities. Empowering materials design, vast amounts of…

Digital Libraries · Computer Science 2025-12-11 Wenkai Ning , Musen Li , Jeffrey R. Reimers , Rika Kobayashi

The emergence of Multimodal Large Language Models (MLLMs) that integrate vision and language modalities has unlocked new potentials for scientific reasoning, outperforming prior benchmarks in both natural language and coding domains.…

Computational Engineering, Finance, and Science · Computer Science 2025-05-27 Sifan Wu , Huan Zhang , Yizhan Li , Farshid Effaty , Amirreza Ataei , Bang Liu

We present MaterialFigBench, a benchmark dataset designed to evaluate the ability of multimodal large language models (LLMs) to solve university-level materials science problems that require accurate interpretation of figures. Unlike…

Computation and Language · Computer Science 2026-03-13 Michiko Yoshitake , Yuta Suzuki , Ryo Igarashi , Yoshitaka Ushiku , Keisuke Nagato

Material selection is a crucial step in conceptual design due to its significant impact on the functionality, aesthetics, manufacturability, and sustainability impact of the final product. This study investigates the use of Large Language…

Computation and Language · Computer Science 2024-05-08 Daniele Grandi , Yash Patawari Jain , Allin Groom , Brandon Cramer , Christopher McComb

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

Computation and Language · Computer Science 2025-11-17 Fengxu Yang , Weitong Chen , Jack D. Evans

We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on…

Materials Science · Physics 2026-04-22 Ryan Jacobs , Maciej P. Polak , Lane E. Schultz , Hamed Mahdavi , Vasant Honavar , Dane Morgan

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these…

Materials Science · Physics 2023-11-03 Ziyi Chen , Fankai Xie , Meng Wan , Yang Yuan , Miao Liu , Zongguo Wang , Sheng Meng , Yangang Wang

Large Language Models (LLMs) have demonstrated strong performance across various natural language processing tasks, yet their proficiency in mathematical reasoning remains a key challenge. Addressing the gap between natural and mathematical…

Artificial Intelligence · Computer Science 2025-02-18 Xuhan Huang , Qingning Shen , Yan Hu , Anningzhe Gao , Benyou Wang

Evaluating Large Language Models (LLMs) is one of the most critical aspects of building a performant compound AI system. Since the output from LLMs propagate to downstream steps, identifying LLM errors is crucial to system performance. A…

Large language models (LLMs) have been touted to enable increased productivity in many areas of today's work life. Scientific research as an area of work is no exception: the potential of LLM-based tools to assist in the daily work of…

Software Engineering · Computer Science 2024-04-24 Mohamed Nejjar , Luca Zacharias , Fabian Stiehle , Ingo Weber

A Large Language Model (LLM) represents a cutting-edge artificial intelligence model that generates coherent content, including grammatically precise sentences, human-like paragraphs, and syntactically accurate code snippets. LLMs can play…

Software Engineering · Computer Science 2023-12-11 Robson Santos , Italo Santos , Cleyton Magalhaes , Ronnie de Souza Santos

Pre-trained large language models (LLMs) have recently emerged as a breakthrough technology in natural language processing and artificial intelligence, with the ability to handle large-scale datasets and exhibit remarkable performance…

Software Engineering · Computer Science 2024-03-05 Junjie Wang , Yuchao Huang , Chunyang Chen , Zhe Liu , Song Wang , Qing Wang

Mathematical reasoning is essential for problem-solving in education, science, and industry, serving as a crucial benchmark for evaluating artificial intelligence systems. As Large Language Models (LLMs) improve their reasoning…

Computation and Language · Computer Science 2026-05-20 Husnain Amjad , Raja Khurram Shahzad , Aamir Shahzad , Mehwish Fatima

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to…

Computation and Language · Computer Science 2023-12-29 Taicheng Guo , Kehan Guo , Bozhao Nan , Zhenwen Liang , Zhichun Guo , Nitesh V. Chawla , Olaf Wiest , Xiangliang Zhang

Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchmarks mainly focus on perceptual or knowledge-based tasks,…

In light of the rapidly evolving capabilities of large language models (LLMs), it becomes imperative to develop rigorous domain-specific evaluation benchmarks to accurately assess their capabilities. In response to this need, this paper…

Computation and Language · Computer Science 2023-12-01 Shitou Zhang , Zuchao Li , Xingshen Liu , Liming Yang , Ping Wang

While Large Language Models (LLMs) demonstrate impressive performance in mathematics, existing math benchmarks come with significant limitations. Many focus on problems with fixed ground-truth answers, and are often saturated due to problem…

Artificial Intelligence · Computer Science 2025-10-02 Mislav Balunović , Jasper Dekoninck , Nikola Jovanović , Ivo Petrov , Martin Vechev

Large Language Models (LLMs) have the potential to revolutionize scientific research, yet their robustness and reliability in domain-specific applications remain insufficiently explored. In this study, we evaluate the performance and…

Computation and Language · Computer Science 2025-08-15 Hongchen Wang , Kangming Li , Scott Ramsay , Yao Fehlis , Edward Kim , Jason Hattrick-Simpers

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

Machine Learning · Computer Science 2024-03-11 Zhiqiang Zhong , Kuangyu Zhou , Davide Mottin

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise…