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Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Machine Learning · Computer Science 2024-11-18 Mayk Caldas Ramos , Christopher J. Collison , Andrew D. White

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

The unstructured nature of clinical notes within electronic health records often conceals vital patient-related information, making it challenging to access or interpret. To uncover this hidden information, specialized Natural Language…

Scientific publishing lays the foundation of science by disseminating research findings, fostering collaboration, encouraging reproducibility, and ensuring that scientific knowledge is accessible, verifiable, and built upon over time.…

The startling success of ChatGPT and other large language models (LLMs) using transformer-based generative neural network architecture in applications such as natural language processing and image synthesis has many researchers excited…

Artificial Intelligence · Computer Science 2024-11-05 Venkat Venkatasubramanian , Arijit Chakraborty

Large Language Models (LLMs) have demonstrated remarkable capabilities in important tasks such as natural language understanding and language generation, and thus have the potential to make a substantial impact on our society. Such…

Computation and Language · Computer Science 2024-05-24 Zhongwei Wan , Xin Wang , Che Liu , Samiul Alam , Yu Zheng , Jiachen Liu , Zhongnan Qu , Shen Yan , Yi Zhu , Quanlu Zhang , Mosharaf Chowdhury , Mi Zhang

Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods…

Materials Science · Physics 2024-06-21 Shuyi Jia , Chao Zhang , Victor Fung

The explosion of scientific literature has made the efficient and accurate extraction of structured data a critical component for advancing scientific knowledge and supporting evidence-based decision-making. However, existing tools often…

Human-Computer Interaction · Computer Science 2025-11-06 Xingbo Wang , Samantha L. Huey , Rui Sheng , Saurabh Mehta , Fei Wang

The integration of artificial intelligence into various domains is rapidly increasing, with Large Language Models (LLMs) becoming more prevalent in numerous applications. This work is included in an overall project which aims to train an…

Computational Physics · Physics 2025-01-09 Christophe Bajan , Guillaume Lambard

Large language models (LLMs) have significantly transformed the landscape of artificial intelligence by demonstrating their ability in generating human-like text across diverse topics. However, despite their impressive capabilities, LLMs…

Large language models (LLMs) are powerful artificial intelligence (AI) tools transforming how research is conducted. However, their use in research has been met with skepticism, due to concerns about hallucinations, biases and potential…

Artificial Intelligence · Computer Science 2025-07-08 Ruian Ke , Ruy M. Ribeiro

Automated knowledge extraction from scientific literature can potentially accelerate materials discovery. We have investigated an approach for extracting synthesis protocols for reticular materials from scientific literature using large…

Large language models (LLMs) are transforming the landscape of chemistry and materials science. Recent examples of LLM-accelerated experimental research include virtual assistants for parsing synthesis recipes from the literature, or using…

Materials Science · Physics 2024-11-12 Davi M Fébba , Kingsley Egbo , William A. Callahan , Andriy Zakutayev

Background: Conducting Multi Vocal Literature Reviews (MVLRs) is often time and effort-intensive. Researchers must review and filter a large number of unstructured sources, which frequently contain sparse information and are unlikely to be…

Software Engineering · Computer Science 2025-09-17 Santiago Matalonga , Domenico Amalfitano , Jean Carlo Rossa Hauck , Martín Solari , Guilherme H. Travassos

This paper investigates the use of large language models (LLMs) for extracting sample lists of polymer nanocomposites (PNCs) from full-length materials science research papers. The challenge lies in the complex nature of PNC samples, which…

Computation and Language · Computer Science 2024-03-04 Ghazal Khalighinejad , Defne Circi , L. C. Brinson , Bhuwan Dhingra

The inaugural ACM International Conference on AI-powered Software introduced the AIware Challenge, prompting researchers to explore AI-driven tools for optimizing conference programs through constrained optimization. We investigate the use…

Artificial Intelligence · Computer Science 2024-06-13 Deddy Jobson , Yilin Li

The burgeoning field of Large Language Models (LLMs), exemplified by sophisticated models like OpenAI's ChatGPT, represents a significant advancement in artificial intelligence. These models, however, bring forth substantial challenges in…

The adoption of Large Language Models (LLMs) for code generation in data science offers substantial potential for enhancing tasks such as data manipulation, statistical analysis, and visualization. However, the effectiveness of these models…

Software Engineering · Computer Science 2024-11-20 Nathalia Nascimento , Everton Guimaraes , Sai Sanjna Chintakunta , Santhosh Anitha Boominathan

The widespread adoption of Large Language Models (LLMs) and publicly available ChatGPT have marked a significant turning point in the integration of Artificial Intelligence (AI) into people's everyday lives. This study examines the ability…

Computation and Language · Computer Science 2025-10-28 Sandeep Kumar , Tirthankar Ghosal , Vinayak Goyal , Asif Ekbal

Metadata extraction is essential for cataloging and preserving datasets, enabling effective research discovery and reproducibility, especially given the current exponential growth in scientific research. While Masader (Alyafeai et al.,2021)…

Computation and Language · Computer Science 2025-09-19 Zaid Alyafeai , Maged S. Al-Shaibani , Bernard Ghanem
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