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The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature…

Information Retrieval · Computer Science 2025-07-01 Kexin Chen , Yuyang Du , Junyou Li , Hanqun Cao , Menghao Guo , Xilin Dang , Lanqing Li , Jiezhong Qiu , Pheng Ann Heng , Guangyong Chen

From professional research to everyday planning, many tasks are bottlenecked by wide-scale information seeking, which is more repetitive than cognitively complex. With the rapid development of Large Language Models (LLMs), automated search…

Computation and Language · Computer Science 2025-08-29 Ryan Wong , Jiawei Wang , Junjie Zhao , Li Chen , Yan Gao , Long Zhang , Xuan Zhou , Zuo Wang , Kai Xiang , Ge Zhang , Wenhao Huang , Yang Wang , Ke Wang

This paper presents a large language model (LLM) agent named AgentCAT, which extracts and analyzes catalytic reaction data from chemical engineering papers, %and supports natural language based interactive analysis of the extracted data.…

Chemical Physics · Physics 2026-02-24 Wei Yang , Zihao Liu , Tao Tan , Xiao Hu , Hong Xie , Lulu Li Xin Li , Jianyu Han , Defu Lian , Mao Ye

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

Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…

Chemical Physics · Physics 2025-06-11 Thang D. Pham , Aditya Tanikanti , Murat Keçeli

Recent progress in multimodal graph neural networks has demonstrated that augmenting atomic XYZ geometries with textual chemical descriptors can enhance predictive accuracy across a range of electronic and thermodynamic properties. However,…

Multiagent Systems · Computer Science 2025-06-27 Can Polat , Mehmet Tuncel , Mustafa Kurban , Erchin Serpedin , Hasan Kurban

Progress in scientific discovery is rarely the result of a single "Eureka" moment, but is rather the product of hundreds of scientists incrementally working together toward a common goal. While existing agent workflows are capable of…

Artificial Intelligence · Computer Science 2025-03-25 Samuel Schmidgall , Michael Moor

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Artificial Intelligence · Computer Science 2025-12-23 Zeyu Xia , Jinzhe Ma , Congjie Zheng , Shufei Zhang , Yuqiang Li , Hang Su , P. Hu , Changshui Zhang , Xingao Gong , Wanli Ouyang , Lei Bai , Dongzhan Zhou , Mao Su

Advancements in machine learning and artificial intelligence are transforming materials discovery. Yet, the availability of structured experimental data remains a bottleneck. The vast corpus of scientific literature presents a valuable and…

Artificial Intelligence · Computer Science 2023-12-20 Mehrad Ansari , Seyed Mohamad Moosavi

The exponential growth of scientific literature poses unprecedented challenges for researchers attempting to synthesize knowledge across rapidly evolving fields. We present \textbf{Agentic AutoSurvey}, a multi-agent framework for automated…

Information Retrieval · Computer Science 2025-09-24 Yixin Liu , Yonghui Wu , Denghui Zhang , Lichao Sun

The rapid spread of misinformation in the digital era poses significant challenges to public discourse, necessitating robust and scalable fact-checking solutions. Traditional human-led fact-checking methods, while credible, struggle with…

Artificial Intelligence · Computer Science 2025-06-24 Tam Trinh , Manh Nguyen , Truong-Son Hy

Retrieval-Augmented Generation (RAG) enhances large language models (LLMs) by grounding responses with retrieved information. As an emerging paradigm, Agentic RAG further enhances this process by introducing autonomous LLM agents into the…

Information Retrieval · Computer Science 2025-05-26 Yunjia Xi , Jianghao Lin , Menghui Zhu , Yongzhao Xiao , Zhuoying Ou , Jiaqi Liu , Tong Wan , Bo Chen , Weiwen Liu , Yasheng Wang , Ruiming Tang , Weinan Zhang , Yong Yu

Autoresearch offers a flexible paradigm for automating scientific tasks, in which an AI agent proposes, implements, evaluates, and refines candidate solutions against a quantitative objective. Here, we use composition-based…

Materials Science · Physics 2026-05-15 Matteo Cobelli , Stefano Sanvito

The integration of Agentic AI into scientific discovery marks a new frontier in research automation. These AI systems, capable of reasoning, planning, and autonomous decision-making, are transforming how scientists perform literature…

Computation and Language · Computer Science 2025-03-13 Mourad Gridach , Jay Nanavati , Khaldoun Zine El Abidine , Lenon Mendes , Christina Mack

Agentic Web is an emerging paradigm where autonomous agents help users use online information. As the paradigm develops, content providers are also deploying agents to manage their data and serve it through controlled interfaces. This shift…

Multiagent Systems · Computer Science 2026-04-14 Shanshan Zhong , Kate Shen , Chenyan Xiong

Building effective clinical decision support systems requires the synthesis of complex heterogeneous multimodal data. Such modalities include temporal electronic health records data, medical images, radiology reports, and clinical notes.…

Artificial Intelligence · Computer Science 2026-05-12 Baraa Al Jorf , Farah E. Shamout

The delivery of traditional substance education has remained problematic due to challenges in scalability, personalization, and the currency of information in a rapidly evolving substance use landscape. While artificial intelligence (AI)…

Computation and Language · Computer Science 2026-05-04 Kosar Haghani , Zahra Kolagar , Mohammed Atiquzzaman

Corpus distillation for biomedical large language models (LLMs) seeks to address the pressing challenge of insufficient quantity and quality in open-source annotated scientific corpora, which remains a bottleneck for effective LLM training…

Computation and Language · Computer Science 2025-12-19 Meng Xiao , Xunxin Cai , Qingqing Long , Chengrui Wang , Yuanchun Zhou , Hengshu Zhu

Large language model agents are becoming increasingly capable at web-centric tasks such as information retrieval, complex reasoning. These emerging capabilities have given rise to surge research interests in developing LLM agent for…

Computation and Language · Computer Science 2026-04-02 Yu Li , Lehui Li , Lin Chen , Qingmin Liao , Fengli Xu , Yong Li

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
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