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The rapid growth of AI for Science (AI4S) has underscored the significance of scientific datasets, leading to the establishment of numerous national scientific data centers and sharing platforms. Despite this progress, efficiently promoting…

Information Retrieval · Computer Science 2026-01-06 Qingqing Long , Haotian Chen , Chenyang Zhao , Xiaolei Du , Xuezhi Wang , Pengyao Wang , Chengzan Li , Yuanchun Zhou , Hengshu Zhu

Large Language Models (LLMs) have demonstrated great potential in complex reasoning tasks, yet they fall short when tackling more sophisticated challenges, especially when interacting with environments through generating executable actions.…

Computation and Language · Computer Science 2025-02-25 Yuqi Zhu , Shuofei Qiao , Yixin Ou , Shumin Deng , Shiwei Lyu , Yue Shen , Lei Liang , Jinjie Gu , Huajun Chen , Ningyu Zhang

Driven by curiosity, humans have continually sought to explore and understand the world around them, leading to the invention of various tools to satiate this inquisitiveness. Despite not having the capacity to process and memorize vast…

Artificial Intelligence · Computer Science 2024-01-11 Haojie Pan , Zepeng Zhai , Hao Yuan , Yaojia Lv , Ruiji Fu , Ming Liu , Zhongyuan Wang , Bing Qin

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics, and beyond. Integrating material structure data with…

Artificial Intelligence · Computer Science 2025-04-29 Yingheng Tang , Wenbin Xu , Jie Cao , Weilu Gao , Steve Farrell , Benjamin Erichson , Michael W. Mahoney , Andy Nonaka , Zhi Yao

Empowered by large language models (LLMs), intelligent agents have become a popular paradigm for interacting with open environments to facilitate AI deployment. However, hallucinations generated by LLMs-where outputs are inconsistent with…

Machine Learning · Computer Science 2025-07-23 Siyuan Liu , Wenjing Liu , Zhiwei Xu , Xin Wang , Bo Chen , Tao Li

Due to the advantages of hypergraphs in modeling high-order relationships in complex systems, they have been applied to higher-order clustering, hypergraph neural networks and computer vision. These applications rely heavily on access to…

Social and Information Networks · Computer Science 2025-10-15 Bingqiao Gu , Jiale Zeng , Xingqin Qi , Dong Li

Recent advancements in multimodal large language models (MLLMs) have shown unprecedented capabilities in advancing various vision-language tasks. However, MLLMs face significant challenges with hallucinations, and misleading outputs that do…

Computer Vision and Pattern Recognition · Computer Science 2024-12-24 Shengqiong Wu , Hao Fei , Liangming Pan , William Yang Wang , Shuicheng Yan , Tat-Seng Chua

Large Language Models (LLMs) now excel at generative skills and can create content at impeccable speeds. However, they are imperfect and still make various mistakes. In a Computer Science education context, as these models are widely…

Human-Computer Interaction · Computer Science 2024-10-11 Qianou Ma , Hua Shen , Kenneth Koedinger , Tongshuang Wu

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…

Biomolecules · Quantitative Biology 2024-12-20 He Cao , Zijing Liu , Xingyu Lu , Yuan Yao , Yu Li

As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials…

Artificial Intelligence · Computer Science 2026-05-29 Wanhao Liu , Jiaqing Xie , Qian Tan , Weida Wang , Jue Wang , Ran Sun , Zhuo Yang , Wanli Ouyang , Lei Bai , Tianfan Fu , Lu Chen , Xin Chen , Yuqiang Li

Large Language Models (LLMs) have revolutionized Natural Language Processing but exhibit limitations, particularly in autonomously addressing novel challenges such as reasoning and problem-solving. Traditional techniques like…

Multiagent Systems · Computer Science 2024-01-03 Sumedh Rasal

This paper surveys the development of large language model (LLM)-based agents for question answering (QA). Traditional agents face significant limitations, including substantial data requirements and difficulty in generalizing to new…

Computation and Language · Computer Science 2025-03-26 Murong Yue

We present an autonomous large language model (LLM) agent for end-to-end, data-driven materials theory development. The model can choose an equation form, generate and run its own code, and test how well the theory matches the data without…

Artificial Intelligence · Computer Science 2026-04-23 Samuel Onimpa Alfred , Veera Sundararaghavan

Autonomous science agents built on large language models (LLMs) are increasingly used to generate hypotheses, design experiments, and produce reports. However, prior work mainly targets open-ended scientific problems with subjective outputs…

Computation and Language · Computer Science 2026-03-24 Tianshu Zhang , Huan Sun

While large language models (LLMs) have shown promise in the table question answering (TQA) task through prompt engineering, they face challenges in industrial applications, including structural heterogeneity, difficulties in target data…

Computation and Language · Computer Science 2025-09-03 Sishi Xiong , Ziyang He , Zhongjiang He , Yu Zhao , Changzai Pan , Jie Zhang , Zhenhe Wu , Shuangyong Song , Yongxiang Li

The emergence of large language models (LLMs) has marked a significant breakthrough in natural language processing (NLP), fueling a paradigm shift in information acquisition. Nevertheless, LLMs are prone to hallucination, generating…

Computation and Language · Computer Science 2024-11-20 Lei Huang , Weijiang Yu , Weitao Ma , Weihong Zhong , Zhangyin Feng , Haotian Wang , Qianglong Chen , Weihua Peng , Xiaocheng Feng , Bing Qin , Ting Liu

The rapid evolution of cyber threats necessitates innovative solutions for detecting and analyzing malicious activity. Honeypots, which are decoy systems designed to lure and interact with attackers, have emerged as a critical component in…

Cryptography and Security · Computer Science 2024-11-05 Hakan T. Otal , M. Abdullah Canbaz

Open-source pre-trained Large Language Models (LLMs) exhibit strong language understanding and generation capabilities, making them highly successful in a variety of tasks. However, when used as agents for dealing with complex problems in…

Computation and Language · Computer Science 2024-04-01 Qinhao Zhou , Zihan Zhang , Xiang Xiang , Ke Wang , Yuchuan Wu , Yongbin Li

Autonomous agents powered by large language models (LLMs) perform complex tasks through long-horizon reasoning and tool interaction, where a fundamental trade-off arises between execution efficiency and reasoning robustness. Models at…

Computation and Language · Computer Science 2026-03-30 Wenbo Gao , Renxi Liu , Xian Wang , Fang Guo , Shuai Yang , Xi Chen , Hui-Ling Zhen , Hanting Chen , Weizhe Lin , Xiaosong Li , Yaoyuan Wang

Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a…

Artificial Intelligence · Computer Science 2026-02-04 Zhen Wang , Fan Bai , Zhongyan Luo , Jinyan Su , Kaiser Sun , Xinle Yu , Jieyuan Liu , Kun Zhou , Claire Cardie , Mark Dredze , Eric P. Xing , Zhiting Hu
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