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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

Artificial intelligence is transforming molecular and materials science, but its growing computational and data demands raise critical sustainability challenges. In this Perspective, we examine resource considerations across the AI-driven…

Despite the dramatic progress in Large Language Model (LLM) development, LLMs often provide seemingly plausible but not factual information, often referred to as hallucinations. Retrieval-augmented LLMs provide a non-parametric approach to…

Computation and Language · Computer Science 2023-11-09 Sai Munikoti , Anurag Acharya , Sridevi Wagle , Sameera Horawalavithana

Large language models (LLMs) offer new opportunities for automated data extraction and property prediction across materials science, yet their use in superconductivity research remains limited. Here we construct a large experimental…

Materials Science · Physics 2025-12-12 Suman Itani , Yibo Zhang , Ranjit Itani , Jiadong Zang

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…

Scientific data are widely dispersed across research articles and are often reported inconsistently across text, tables, and figures, making manual data extraction and aggregation slow and error-prone. We present a prompt-driven,…

Artificial Intelligence · Computer Science 2026-04-10 Koushik Rameshbabu , Jing Luo , Ali Shargh , Khalid A. El-Awady , Jaafar A. El-Awady

Recent regulatory initiatives like the European AI Act and relevant voices in the Machine Learning (ML) community stress the need to describe datasets along several key dimensions for trustworthy AI, such as the provenance processes and…

Digital Libraries · Computer Science 2024-05-27 Joan Giner-Miguelez , Abel Gómez , Jordi Cabot

Objective: This study aims to summarize the usage of Large Language Models (LLMs) in the process of creating a scientific review. We look at the range of stages in a review that can be automated and assess the current state-of-the-art…

Digital Libraries · Computer Science 2025-05-16 Dmitry Scherbakov , Nina Hubig , Vinita Jansari , Alexander Bakumenko , Leslie A. Lenert

We introduce a multicrossmodal LLM-agent framework motivated by the growing volume and diversity of materials-science data ranging from high-resolution microscopy and dynamic simulation videos to tabular experiment logs and sprawling…

Materials Science · Physics 2025-05-22 Adib Bazgir , Rama chandra Praneeth Madugula , Yuwen Zhang

Accurate and comprehensive material databases extracted from research papers are crucial for materials science and engineering, but their development requires significant human effort. With large language models (LLMs) transforming the way…

The vast and complex materials design space demands innovative strategies to integrate multidisciplinary scientific knowledge and optimize materials discovery. While large language models (LLMs) have demonstrated promising reasoning and…

Artificial Intelligence · Computer Science 2025-02-28 Tiffany J. Callahan , Nathaniel H. Park , Sara Capponi

Active learning (AL) plays a critical role in materials science, enabling applications such as the construction of machine-learning interatomic potentials for atomistic simulations and the operation of self-driving laboratories. Despite its…

Materials Science · Physics 2026-01-12 Akhil S. Nair , Lucas Foppa

The development of synthesis procedures remains a fundamental challenge in materials discovery, with procedural knowledge scattered across decades of scientific literature in unstructured formats that are challenging for systematic…

The rapid expansion of space activities has led to an unprecedented accumulation of technical documentation, operational guidelines, and scientific literature, creating challenges for timely decision-making in space operations. Effective…

Information Retrieval · Computer Science 2026-05-28 Ruben Belo , Marta Guimarães , Cláudia Soares

Recent advancements in natural language processing, particularly with large language models (LLMs), are transforming how scientists engage with the literature. While the adoption of LLMs is increasing, concerns remain regarding potential…

Computation and Language · Computer Science 2025-10-23 Jian Zhang

Current multimodal large language models (MLLMs) are mainly focused on the understanding and processing of perceptual modalities such as images and videos, while their capability for scientific data understanding remains insufficient. To…

Artificial Intelligence · Computer Science 2026-05-14 Yanjie Li , Lina Yu , Weijun Li , Min Wu , Liping Zhang , Jingyi Liu , Yusong Deng , Mingzhu Wan , Xin Ning

The advent of Large Language Models (LLMs) and generative AI is fundamentally transforming information retrieval and processing on the Internet, bringing both great potential and significant concerns regarding content authenticity and…

Information Retrieval · Computer Science 2026-02-12 Michele Garetto , Alessandro Cornacchia , Franco Galante , Emilio Leonardi , Alessandro Nordio , Alberto Tarable

Within the past few decades we have witnessed digital revolution, which moved scholarly communication to electronic media and also resulted in a substantial increase in its volume. Nowadays keeping track with the latest scientific…

Digital Libraries · Computer Science 2017-10-30 Dominika Tkaczyk

Large Language Models (LLMs) have become increasingly capable of interacting with external tools, granting access to specialized knowledge beyond their training data - critical in dynamic, knowledge-intensive domains such as Chemistry and…

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