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A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast…

Artificial Intelligence · Computer Science 2024-09-10 Alireza Ghafarollahi , Markus J. Buehler

Scientific reasoning poses an excessive challenge for even the most advanced Large Language Models (LLMs). To make this task more practical and solvable for LLMs, we introduce a new task setting named tool-augmented scientific reasoning.…

Computation and Language · Computer Science 2024-02-22 Yubo Ma , Zhibin Gou , Junheng Hao , Ruochen Xu , Shuohang Wang , Liangming Pan , Yujiu Yang , Yixin Cao , Aixin Sun , Hany Awadalla , Weizhu Chen

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

Scientific reasoning inherently demands integrating sophisticated toolkits to navigate domain-specific knowledge. Yet, current benchmarks largely overlook agents' ability to orchestrate tools for such rigorous workflows. To bridge this gap,…

Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To…

Machine Learning · Computer Science 2025-06-13 Mengsong Wu , YaFei Wang , Yidong Ming , Yuqi An , Yuwei Wan , Wenliang Chen , Binbin Lin , Yuqiang Li , Tong Xie , Dongzhan Zhou

Large Language Models (LLMs) have extended their impact beyond Natural Language Processing, substantially fostering the development of interdisciplinary research. Recently, various LLM-based agents have been developed to assist scientific…

Tool learning is increasingly important for large language models (LLMs) to effectively coordinate and utilize a diverse set of tools in order to solve complex real-world tasks. By selecting and integrating appropriate tools, LLMs extend…

Machine Learning · Computer Science 2026-01-21 Zheng Fang , Wolfgang Mayer , Zeyu Zhang , Jian Wang , Hong-Yu Zhang , Wanli Li , Zaiwen Feng

Tool use has turned large language models (LLMs) into powerful agents that can perform complex multi-step tasks by dynamically utilising external software components. However, these tools must be implemented in advance by human developers,…

Computation and Language · Computer Science 2025-06-02 Georg Wölflein , Dyke Ferber , Daniel Truhn , Ognjen Arandjelović , Jakob Nikolas Kather

Single-cell RNA sequencing (scRNA-seq) data analysis is crucial for biological research, as it enables the precise characterization of cellular heterogeneity. However, manual manipulation of various tools to achieve desired outcomes can be…

Artificial Intelligence · Computer Science 2024-07-16 Yihang Xiao , Jinyi Liu , Yan Zheng , Xiaohan Xie , Jianye Hao , Mingzhi Li , Ruitao Wang , Fei Ni , Yuxiao Li , Jintian Luo , Shaoqing Jiao , Jiajie Peng

The increasing availability of large-scale datasets has fueled rapid progress across many scientific fields, creating unprecedented opportunities for research and discovery while posing significant analytical challenges. Recent advances in…

Artificial Intelligence · Computer Science 2025-12-01 Erzhuo Shao , Yifang Wang , Yifan Qian , Zhenyu Pan , Han Liu , Dashun Wang

To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap…

Artificial Intelligence · Computer Science 2025-05-27 Botao Yu , Frazier N. Baker , Ziru Chen , Garrett Herb , Boyu Gou , Daniel Adu-Ampratwum , Xia Ning , Huan Sun

The exponential growth of global academic output has confronted researchers and AI agents with an unprecedented ``information explosion,'' where fragmented and unstructured knowledge organization impedes deep interdisciplinary integration.…

Artificial Intelligence · Computer Science 2026-05-25 Shuofei Qiao , Yunxiang Wei , Jiazheng Fan , Bin Wu , Busheng Zhang , Mengru Wang , Yuqi Zhu , Ningyu Zhang , Keyan Ding , Qiang Zhang , Huajun Chen

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

Large Language Models (LLMs) increasingly act as function-call agents that invoke external tools to tackle tasks beyond their static knowledge. However, they typically invoke tools one at a time without a global view of task structure. As…

Artificial Intelligence · Computer Science 2026-05-22 Yan Jiang , Hao Zhou , Lizhong GU , Tianlong Li , Ruinan Jin , Wanqi Zhou , Ai Han

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) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials…

Artificial Intelligence · Computer Science 2026-02-10 Isabella A. Stewart , Tarjei Paule Hage , Yu-Chuan Hsu , Markus J. Buehler

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

To fully expedite AI-powered chemical research, high-quality chemical databases are the foundation. Automatic extraction of chemical information from the literature is essential for constructing reaction databases, but it is currently…

Artificial Intelligence · Computer Science 2026-03-09 Yufan Chen , Ching Ting Leung , Bowen Yu , Jianwei Sun , Yong Huang , Linyan Li , Hao Chen , Hanyu Gao

Large Language Models (LLMs) achieve competitive results compared to human experts in medical examinations. However, it remains a challenge to apply LLMs to complex clinical decision-making, which requires a deep understanding of medical…

Recent advances in large language models have enabled AI systems to achieve expert-level performance on domain-specific scientific tasks, yet these systems remain narrow and handcrafted. We introduce SciAgent, a unified multi-agent system…

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