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In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including…

Computation and Language · Computer Science 2023-12-11 Microsoft Research AI4Science , Microsoft Azure Quantum

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) have emerged as a transformative power in enhancing natural language comprehension, representing a significant stride toward artificial general intelligence. The application of LLMs extends beyond conventional…

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Machine Learning · Computer Science 2025-12-05 Hongchen Wang , Rafael Espinosa Castañeda , Jay R. Werber , Yao Fehlis , Edward Kim , Jason Hattrick-Simpers

Scientific literature understanding is crucial for extracting targeted information and garnering insights, thereby significantly advancing scientific discovery. Despite the remarkable success of Large Language Models (LLMs), they face…

Machine Learning · Computer Science 2025-04-21 Sihang Li , Jin Huang , Jiaxi Zhuang , Yaorui Shi , Xiaochen Cai , Mingjun Xu , Xiang Wang , Linfeng Zhang , Guolin Ke , Hengxing Cai

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

The use of Large Language Models (LLMs) in mathematical reasoning has become a cornerstone of related research, demonstrating the intelligence of these models and enabling potential practical applications through their advanced performance,…

Computation and Language · Computer Science 2024-12-20 Kathrin Seßler , Yao Rong , Emek Gözlüklü , Enkelejda Kasneci

There is a significant potential for coding skills to transition fully to natural language in the future. In this context, large language models (LLMs) have shown impressive natural language processing abilities to generate sophisticated…

Materials Science · Physics 2024-06-25 Prathamesh Satpute , Saurabh Tiwari , Maneet Gupta , Supriyo Ghosh

This project investigates the efficacy of Large Language Models (LLMs) in understanding and extracting scientific knowledge across specific domains and to create a deep learning framework: Knowledge AI. As a part of this framework, we…

Computation and Language · Computer Science 2024-08-12 Balaji Muralidharan , Hayden Beadles , Reza Marzban , Kalyan Sashank Mupparaju

The rapid growth of large language models(LLMs) has emerged as a prominent trend in the field of artificial intelligence. However, current state-of-the-art LLMs are predominantly based on English. They encounter limitations when directly…

Computation and Language · Computer Science 2024-06-28 Wenjing Zhang , Siqi Xiao , Xuejiao Lei , Ning Wang , Huazheng Zhang , Meijuan An , Bikun Yang , Zhaoxiang Liu , Kai Wang , Shiguo Lian

Due to an exponential increase in published research articles, it is impossible for individual scientists to read all publications, even within their own research field. In this work, we investigate the use of large language models (LLMs)…

Large Language Models (LLMs) have garnered considerable interest due to their impressive natural language capabilities, which in conjunction with various emergent properties make them versatile tools in workflows ranging from complex code…

Materials Science · Physics 2024-10-22 Ge Lei , Ronan Docherty , Samuel J. Cooper

With the proliferation of open-sourced Large Language Models (LLMs) and efficient finetuning techniques, we are on the cusp of the emergence of numerous domain-specific LLMs that have been finetuned for expertise across specialized fields…

Computation and Language · Computer Science 2023-06-28 Teo Susnjak

We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90% of sampled structures…

Machine Learning · Computer Science 2025-07-25 Nate Gruver , Anuroop Sriram , Andrea Madotto , Andrew Gordon Wilson , C. Lawrence Zitnick , Zachary Ulissi

Large Language Models (LLMs) exhibit emerging in-context learning abilities through prompt engineering. The recent progress in large-scale generative models has further expanded their use in real-world language applications. However, the…

Computation and Language · Computer Science 2024-04-12 Linyi Yang , Shuibai Zhang , Zhuohao Yu , Guangsheng Bao , Yidong Wang , Jindong Wang , Ruochen Xu , Wei Ye , Xing Xie , Weizhu Chen , Yue Zhang

The exponential growth of text-based data in domains such as healthcare, education, and social sciences has outpaced the capacity of traditional qualitative analysis methods, which are time-intensive and prone to subjectivity. Large…

Large language models (LLMs) have demonstrated immense capabilities in understanding textual data and are increasingly being adopted to help researchers accelerate scientific discovery through knowledge extraction (information retrieval),…

Computer Vision and Pattern Recognition · Computer Science 2025-05-30 Robinson Umeike , Neil Getty , Fangfang Xia , Rick Stevens

Machine learning has revolutionized polymer science by enabling rapid property prediction and generative design. Large language models (LLMs) offer further opportunities in polymer informatics by simplifying workflows that traditionally…

Computational Engineering, Finance, and Science · Computer Science 2026-02-20 Sonakshi Gupta , Akhlak Mahmood , Shivank Shukla , Rampi Ramprasad

Large language models (LLMs) are becoming increasingly better at a wide range of Natural Language Processing tasks (NLP), such as text generation and understanding. Recently, these models have extended their capabilities to coding tasks,…

Machine Learning · Computer Science 2024-10-23 Nishat Raihan , Mohammed Latif Siddiq , Joanna C. S. Santos , Marcos Zampieri

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