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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

The pace of scientific research, vital for improving human life, is complex, slow, and needs specialized expertise. Meanwhile, novel, impactful research often stems from both a deep understanding of prior work, and a cross-pollination of…

Computation and Language · Computer Science 2025-02-11 Jinheon Baek , Sujay Kumar Jauhar , Silviu Cucerzan , Sung Ju Hwang

Current large language models require hundreds of billions of parameters yet struggle with domain-specific reasoning and tool coordination in materials science. Here, we present MatBrain, a lightweight collaborative agent system with two…

Artificial Intelligence · Computer Science 2026-04-14 Tongyu Shi , Yutang Li , Zhanyuan Li , Qian Liu , Jie Zhou , Wenhe Xu , Yang Li , Dawei Dai , Rui He , Wenhua Zhou , Jiahong Wang , Xue-Feng Yu

The advent of material databases provides an unprecedented opportunity to uncover predictive descriptors for emergent material properties from vast data space. However, common reliance on high-throughput ab initio data necessarily inherits…

ChatMOF is an autonomous Artificial Intelligence (AI) system that is built to predict and generate metal-organic frameworks (MOFs). By leveraging a large-scale language model (GPT-4 and GPT-3.5-turbo), ChatMOF extracts key details from…

Computation and Language · Computer Science 2023-08-28 Yeonghun Kang , Jihan Kim

Artificial intelligence (AI) is rapidly emerging as an enabling tool for solving various complex materials design problems. This paper aims to review recent advances in AI-driven materials-by-design and their applications to energetic…

Materials Science · Physics 2023-05-12 Joseph B. Choi , Phong C. H. Nguyen , Oishik Sen , H. S. Udaykumar , Stephen Baek

Social and behavioral scientists increasingly aim to study how humans interact, collaborate, and make decisions alongside artificial intelligence. However, the experimental infrastructure for such work remains underdeveloped: (1) few…

Human-Computer Interaction · Computer Science 2025-10-16 Crystal Qian , Vivian Tsai , Michael Behr , Nada Hussein , Léo Laugier , Nithum Thain , Lucas Dixon

The integration of artificial intelligence (AI) into science education is transforming the design and function of learning materials, offering new affordances for personalization, authenticity, and accessibility. This chapter examines how…

Computers and Society · Computer Science 2026-02-25 Xiaoming Zhai , Kent Crippen

Information workers' productivity is significantly influenced by their cognitive states and physiological responses. AI assistants such as ChatGPT, Copilot, and others have become integral components of knowledge-intensive workplaces. These…

Human-Computer Interaction · Computer Science 2026-05-12 Amog Rao , Utkarsh Agarwal , Amol Harsh , Siddharth Siddharth

The automation of scientific discovery represents a critical milestone in Artificial Intelligence (AI) research. However, existing agentic systems for science suffer from two fundamental limitations: rigid, pre-programmed workflows that…

Artificial Intelligence · Computer Science 2025-10-20 Ed Li , Junyu Ren , Xintian Pan , Cat Yan , Chuanhao Li , Dirk Bergemann , Zhuoran Yang

The proliferation of scientific literature presents an increasingly significant challenge for researchers. While Large Language Models (LLMs) offer promise, existing tools often provide verbose summaries that risk replacing, rather than…

Artificial Intelligence · Computer Science 2025-09-26 Paris Koloveas , Serafeim Chatzopoulos , Thanasis Vergoulis , Christos Tryfonopoulos

This work explores the integration of AI custom chatbots in educational settings, with a particular focus on their applicability in the context of mathematics and physics. In view of the increasing deployment of AI tools such as ChatGPT in…

Physics Education · Physics 2024-12-23 Julia Lademann , Jannik Henze , Sebastian Becker-Genschow

In modern engineering practice, human engineers collaborate in specialized teams to design complex products, with each expert completing their respective tasks while communicating and exchanging results and data with one another. While this…

Artificial Intelligence · Computer Science 2025-11-04 Ran Xu , Yupeng Qi , Jingsen Feng , Xu Chu

Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous systems, referred to as agents, that accelerate discovery…

Recruitment interviews are cognitively demanding interactions in which interviewers must simultaneously listen, evaluate candidates, take notes, and formulate follow-up questions. To better understand these challenges, we conducted a…

Human-Computer Interaction · Computer Science 2026-02-25 Zhengtao Xu , Zimo Xia , Zicheng Zhu , Nattapat Boonprakong , Yu-An Chen , Rabih Zbib , Casimiro Pio Carrino , Yi-Chieh Lee

Employing Large Language Models (LLMs) to address mathematical problems is an intriguing research endeavor, considering the abundance of math problems expressed in natural language across numerous science and engineering fields. LLMs, with…

Computation and Language · Computer Science 2024-07-01 Yiran Wu , Feiran Jia , Shaokun Zhang , Hangyu Li , Erkang Zhu , Yue Wang , Yin Tat Lee , Richard Peng , Qingyun Wu , Chi Wang

This review explores the potential of foundation models to advance laboratory automation in the materials and chemical sciences. It emphasizes the dual roles of these models: cognitive functions for experimental planning and data analysis,…

As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery. Large language models (LLMs) are now evolving into LLM-based…

Artificial Intelligence · Computer Science 2026-02-03 Shuo Ren , Can Xie , Pu Jian , Zhenjiang Ren , Chunlin Leng , Jiajun Zhang

Metamaterials, engineered materials with architected structures across multiple length scales, offer unprecedented and tunable mechanical properties that surpass those of conventional materials. However, leveraging advanced machine learning…