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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,…

计算与语言 · 计算机科学 2025-11-17 Fengxu Yang , Weitong Chen , Jack D. Evans

Recent studies have uncovered the potential of Large Language Models (LLMs) in addressing complex sequential decision-making tasks through the provision of high-level instructions. However, LLM-based agents lack specialization in tackling…

人工智能 · 计算机科学 2024-05-28 Zihao Zhou , Bin Hu , Chenyang Zhao , Pu Zhang , Bin Liu

The emergence of large language model (LLM)-based agents has significantly advanced the development of autonomous machine learning (ML) engineering. However, the dominant prompt-based paradigm exhibits limitations: smaller models lack the…

计算与语言 · 计算机科学 2026-05-04 Zexi Liu , Jingyi Chai , Xinyu Zhu , Shuo Tang , Rui Ye , Bo Zhang , Lei Bai , Siheng Chen

Molecular editing-modifying a given molecule to improve desired properties-is a fundamental task in drug discovery. While LLMs hold the potential to solve this task using natural language to drive the editing, straightforward prompting…

机器学习 · 计算机科学 2026-02-10 Khiem Le , Ting Hua , Nitesh V. Chawla

The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…

生物大分子 · 定量生物学 2024-12-20 He Cao , Zijing Liu , Xingyu Lu , Yuan Yao , Yu Li

Large language models (LLMs) are a class of artificial intelligence models based on deep learning, which have great performance in various tasks, especially in natural language processing (NLP). Large language models typically consist of…

定量方法 · 定量生物学 2025-02-04 Jiajia Liu , Mengyuan Yang , Yankai Yu , Haixia Xu , Tiangang Wang , Kang Li , Xiaobo Zhou

Large Language Models (LLMs) have achieved remarkable capabilities, yet their improvement methods remain fundamentally constrained by human design. We present Self-Developing, a framework that enables LLMs to autonomously discover,…

计算与语言 · 计算机科学 2025-06-11 Yoichi Ishibashi , Taro Yano , Masafumi Oyamada

The pursuit of human-level artificial intelligence (AI) has significantly advanced the development of autonomous agents and Large Language Models (LLMs). LLMs are now widely utilized as decision-making agents for their ability to interpret…

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…

材料科学 · 物理学 2026-04-22 Ryan Jacobs , Maciej P. Polak , Lane E. Schultz , Hamed Mahdavi , Vasant Honavar , Dane Morgan

Large Language Models (LLMs) show promise in biomedicine but lack true causal understanding, relying instead on correlations. This paper envisions causal LLM agents that integrate multimodal data (text, images, genomics, etc.) and perform…

人工智能 · 计算机科学 2025-05-23 Adib Bazgir , Amir Habibdoust Lafmajani , Yuwen Zhang

The recommendation of medication is a vital aspect of intelligent healthcare systems, as it involves prescribing the most suitable drugs based on a patient's specific health needs. Unfortunately, many sophisticated models currently in use…

信息检索 · 计算机科学 2025-01-28 Qidong Liu , Xian Wu , Xiangyu Zhao , Yuanshao Zhu , Zijian Zhang , Feng Tian , Yefeng Zheng

Drug discovery remains a formidable challenge: more than 90 percent of candidate molecules fail in clinical evaluation, and development costs often exceed one billion dollars per approved therapy. Disparate data streams, from genomics and…

人工智能 · 计算机科学 2025-04-28 Kevin Song , Andrew Trotter , Jake Y. Chen

We introduce a novel large language model (LLM)-driven agent framework, which iteratively refines queries and filters contextual evidence by leveraging dynamically evolving knowledge. A defining feature of the system is its decoupling of…

人工智能 · 计算机科学 2025-04-02 Seyoung Song

Large Language Models (LLMs) have made great strides in areas such as language processing and computer vision. Despite the emergence of diverse techniques to improve few-shot learning capacity, current LLMs fall short in handling the…

生物大分子 · 定量生物学 2024-05-14 Xianggen Liu , Yan Guo , Haoran Li , Jin Liu , Shudong Huang , Bowen Ke , Jiancheng Lv

Medical Decision-Making (MDM) is a multi-faceted process that requires clinicians to assess complex multi-modal patient data patient, often collaboratively. Large Language Models (LLMs) promise to streamline this process by synthesizing…

The integration of Large Language Models (LLMs) into engineering workflows presents new opportunities for making computational tools more accessible. Especially where such tools remain underutilized due to technical or expertise barriers,…

人工智能 · 计算机科学 2026-02-19 Yinon Goldshtein , Gal Perelman , Assaf Schuster , Avi Ostfeld

Simulations, although powerful in accurately replicating real-world systems, often remain inaccessible to non-technical users due to their complexity. Conversely, large language models (LLMs) provide intuitive, language-based interactions…

计算与语言 · 计算机科学 2025-05-22 Jacob Kleiman , Kevin Frank , Joseph Voyles , Sindy Campagna

Since the advent of Large Language Models (LLMs), various research based on such models have maintained significant academic attention and impact, especially in AI and robotics. In this paper, we propose a multi-agent framework with LLMs to…

机器人学 · 计算机科学 2025-05-12 Junhong Chen , Ziqi Yang , Haoyuan G Xu , Dandan Zhang , George Mylonas

With recent advancements in natural language processing, Large Language Models (LLMs) have emerged as powerful tools for various real-world applications. Despite their prowess, the intrinsic generative abilities of LLMs may prove…

人工智能 · 计算机科学 2025-12-30 Jingqing Ruan , Yihong Chen , Bin Zhang , Zhiwei Xu , Tianpeng Bao , Guoqing Du , Shiwei Shi , Hangyu Mao , Ziyue Li , Xingyu Zeng , Rui Zhao

Large Language Model (LLM) agents have shown great potential in addressing real-world data science problems. LLM-driven data science agents promise to automate the entire machine learning pipeline, yet their real-world effectiveness remains…