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Large language models (LLMs) have large potential for molecular optimization, as they can gather external chemistry tools and enable collaborative interactions to iteratively refine molecular candidates. However, this potential remains…

Artificial Intelligence · Computer Science 2025-05-28 Hyomin Kim , Yunhui Jang , Sungsoo Ahn

Large Language Models (LLMs) have revolutionized recommendation agents by providing superior reasoning and flexible decision-making capabilities. However, existing methods mainly follow a passive information acquisition paradigm, where…

Information Retrieval · Computer Science 2026-03-11 Haobo Zhang , Yutao Zhu , Kelong Mao , Tianhao Li , Zhicheng Dou

Textual data annotation, the process of labeling or tagging text with relevant information, is typically costly, time-consuming, and labor-intensive. While large language models (LLMs) have demonstrated their potential as direct…

Computation and Language · Computer Science 2025-08-12 Yu-Min Tseng , Wei-Lin Chen , Chung-Chi Chen , Hsin-Hsi Chen

Recent advances in Large Language Models (LLMs) demonstrate that chain-of-thought prompting and deep reasoning substantially enhance performance on complex tasks, and multi-agent systems can further improve accuracy by enabling model…

Artificial Intelligence · Computer Science 2025-10-16 Zehui Ling , Deshu Chen , Yichi Zhang , Yuchen Liu , Xigui Li , Xin Guo , Yuan Cheng

Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling…

Computation and Language · Computer Science 2025-01-14 Xiangru Tang , Tianyu Hu , Muyang Ye , Yanjun Shao , Xunjian Yin , Siru Ouyang , Wangchunshu Zhou , Pan Lu , Zhuosheng Zhang , Yilun Zhao , Arman Cohan , Mark Gerstein

Identifying and articulating limitations is essential for transparent and rigorous scientific research. However, zero-shot large language models (LLMs) approach often produce superficial or general limitation statements (e.g., dataset bias…

Computation and Language · Computer Science 2026-03-17 Ibrahim Al Azher , Zhishuai Guo , Hamed Alhoori

Code generation aims to produce code that fulfills requirements written in natural languages automatically. Large language Models (LLMs) like ChatGPT have demonstrated promising effectiveness in this area. Nonetheless, these LLMs often fail…

Software Engineering · Computer Science 2025-01-15 Ruwei Pan , Hongyu Zhang , Chao Liu

Large Language Models (LLMs) have shown incredible potential in code generation tasks, and recent research in prompt engineering have enhanced LLMs' understanding of textual information. However, ensuring the accuracy of generated code…

Software Engineering · Computer Science 2024-10-04 Haolin Jin , Zechao Sun , Huaming Chen

Large language model (LLM)-based agents are increasingly employed to interact with external environments (e.g., games, APIs, world models) to solve user-provided tasks. However, current frameworks often lack the ability to collaborate…

Computation and Language · Computer Science 2025-04-22 Vardhan Dongre , Xiaocheng Yang , Emre Can Acikgoz , Suvodip Dey , Gokhan Tur , Dilek Hakkani-Tür

With the rise of artificial intelligence (AI), applying large language models (LLMs) to mathematical problem-solving has attracted increasing attention. Most existing approaches attempt to improve Operations Research (OR) optimization…

Artificial Intelligence · Computer Science 2025-08-04 Bowen Zhang , Pengcheng Luo , Genke Yang , Boon-Hee Soong , Chau Yuen

Explaining observed phenomena through symbolic, interpretable formulas is a fundamental goal of science. Recently, large language models (LLMs) have emerged as promising tools for symbolic equation discovery, owing to their broad domain…

Artificial Intelligence · Computer Science 2026-02-26 Jianke Yang , Ohm Venkatachalam , Mohammad Kianezhad , Sharvaree Vadgama , Rose Yu

Remarkable performance of large language models (LLMs) in a variety of tasks brings forth many opportunities as well as challenges of utilizing them in production settings. Towards practical adoption of LLMs, multi-agent systems hold great…

Computation and Language · Computer Science 2024-02-05 Pouya Pezeshkpour , Eser Kandogan , Nikita Bhutani , Sajjadur Rahman , Tom Mitchell , Estevam Hruschka

The rapid development of the Large Language Model (LLM) presents huge opportunities for 6G communications, e.g., network optimization and management by allowing users to input task requirements to LLMs by nature language. However, directly…

Artificial Intelligence · Computer Science 2023-12-14 Feibo Jiang , Li Dong , Yubo Peng , Kezhi Wang , Kun Yang , Cunhua Pan , Dusit Niyato , Octavia A. Dobre

In response to the growing complexity and volume of scientific literature, this paper introduces the LLMs4Synthesis framework, designed to enhance the capabilities of Large Language Models (LLMs) in generating high-quality scientific…

Computation and Language · Computer Science 2024-09-30 Hamed Babaei Giglou , Jennifer D'Souza , Sören Auer

Benchmarks for large language models (LLMs) have predominantly assessed short-horizon, localized reasoning. Existing long-horizon suites (e.g. SWE-bench) rely on manually curated issues, so expanding or tuning difficulty demands expensive…

Machine Learning · Computer Science 2025-06-03 Kaivalya Hariharan , Uzay Girit , Atticus Wang , Jacob Andreas

Mathematical modeling is a cornerstone of scientific discovery and engineering practice, enabling the translation of real-world problems into formal systems across domains such as physics, biology, and economics. Unlike mathematical…

Artificial Intelligence · Computer Science 2025-05-21 Fan Liu , Zherui Yang , Cancheng Liu , Tianrui Song , Xiaofeng Gao , Hao Liu

Transformer-based large language models are rapidly advancing in the field of machine learning research, with applications spanning natural language, biology, chemistry, and computer programming. Extreme scaling and reinforcement learning…

Chemical Physics · Physics 2023-04-12 Daniil A. Boiko , Robert MacKnight , Gabe Gomes

Large Language Models (LLMs) have shown remarkable reasoning capabilities in mathematical and scientific tasks. To enhance complex reasoning, multi-agent systems have been proposed to harness the collective intelligence of LLM agents.…

Artificial Intelligence · Computer Science 2025-10-22 Zhenyu Bi , Meng Lu , Yang Li , Swastik Roy , Weijie Guan , Morteza Ziyadi , Xuan Wang

Scientific Large Language Models (Sci-LLMs) are transforming how knowledge is represented, integrated, and applied in scientific research, yet their progress is shaped by the complex nature of scientific data. This survey presents a…

Computation and Language · Computer Science 2025-10-21 Ming Hu , Chenglong Ma , Wei Li , Wanghan Xu , Jiamin Wu , Jucheng Hu , Tianbin Li , Guohang Zhuang , Jiaqi Liu , Yingzhou Lu , Ying Chen , Chaoyang Zhang , Cheng Tan , Jie Ying , Guocheng Wu , Shujian Gao , Pengcheng Chen , Jiashi Lin , Haitao Wu , Lulu Chen , Fengxiang Wang , Yuanyuan Zhang , Xiangyu Zhao , Feilong Tang , Encheng Su , Junzhi Ning , Xinyao Liu , Ye Du , Changkai Ji , Pengfei Jiang , Cheng Tang , Ziyan Huang , Jiyao Liu , Jiaqi Wei , Yuejin Yang , Xiang Zhang , Guangshuai Wang , Yue Yang , Huihui Xu , Ziyang Chen , Yizhou Wang , Chen Tang , Jianyu Wu , Yuchen Ren , Siyuan Yan , Zhonghua Wang , Zhongxing Xu , Shiyan Su , Shangquan Sun , Runkai Zhao , Zhisheng Zhang , Dingkang Yang , Jinjie Wei , Jiaqi Wang , Jiahao Xu , Jiangtao Yan , Wenhao Tang , Hongze Zhu , Yu Liu , Fudi Wang , Yiqing Shen , Yuanfeng Ji , Yanzhou Su , Tong Xie , Hongming Shan , Chun-Mei Feng , Zhi Hou , Diping Song , Lihao Liu , Yanyan Huang , Lequan Yu , Bin Fu , Shujun Wang , Xiaomeng Li , Xiaowei Hu , Yun Gu , Ben Fei , Benyou Wang , Yuewen Cao , Minjie Shen , Jie Xu , Haodong Duan , Fang Yan , Hongxia Hao , Jielan Li , Jiajun Du , Yanbo Wang , Imran Razzak , Zhongying Deng , Chi Zhang , Lijun Wu , Conghui He , Zhaohui Lu , Jinhai Huang , Wenqi Shao , Yihao Liu , Siqi Luo , Yi Xin , Xiaohong Liu , Fenghua Ling , Yuqiang Li , Aoran Wang , Siqi Sun , Qihao Zheng , Nanqing Dong , Tianfan Fu , Dongzhan Zhou , Yan Lu , Wenlong Zhang , Jin Ye , Jianfei Cai , Yirong Chen , Wanli Ouyang , Yu Qiao , Zongyuan Ge , Shixiang Tang , Junjun He , Chunfeng Song , Lei Bai , Bowen Zhou

Large language models (LLMs) are increasingly used for qualitative data analysis (QDA), yet their outputs often miss the depth and nuance of human analysis. We argue this gap reflects a missing credibility practice from human QDA: peer…

Artificial Intelligence · Computer Science 2026-05-26 Zhimin Lin , Kun Cheng , Fan Bai , Jie Gao