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Given the remarkable performance of Large Language Models (LLMs), an important question arises: Can LLMs conduct human-like scientific research and discover new knowledge, and act as an AI scientist? Scientific discovery is an iterative…

Machine Learning · Computer Science 2025-02-24 Tingting Chen , Srinivas Anumasa , Beibei Lin , Vedant Shah , Anirudh Goyal , Dianbo Liu

Historically, scientific discovery has been a lengthy and costly process, demanding substantial time and resources from initial conception to final results. To accelerate scientific discovery, reduce research costs, and improve research…

Human-Computer Interaction · Computer Science 2025-06-18 Samuel Schmidgall , Yusheng Su , Ze Wang , Ximeng Sun , Jialian Wu , Xiaodong Yu , Jiang Liu , Michael Moor , Zicheng Liu , Emad Barsoum

The rapid advancement of large language models has fundamentally shifted the bottleneck in AI development from computational power to data availability-with countless valuable datasets remaining hidden across specialized repositories,…

Artificial Intelligence · Computer Science 2025-08-12 Keyu Li , Mohan Jiang , Dayuan Fu , Yunze Wu , Xiangkun Hu , Dequan Wang , Pengfei Liu

Large Language Models (LLMs) have become increasingly capable as tool-using agents, with benchmarks spanning diverse general agentic tasks. Yet rigorous evaluation of scientific tool use remains limited. In chemistry, recent agents can plan…

Artificial Intelligence · Computer Science 2026-05-11 Yuyang Wu , Yue Huang , Shuaike Shen , Xujian Wang , Shuhao Zhang , Qiyao Xue , Weichen Liu , Runtian Gao , Jian Ma , Xiangliang Zhang , Olexandr Isayev

Understanding scientific papers requires more than answering isolated questions or summarizing content. It involves an integrated reasoning process that grounds textual and visual information, interprets experimental evidence, synthesizes…

Information Retrieval · Computer Science 2026-04-29 Yanjun Zhao , Tianxin Wei , Jiaru Zou , Xuying Ning , Yuanchen Bei , Lingjie Chen , Simmi Rana , Wendy H. Yang , Hanghang Tong , Jingrui He

We present Agent-Diff, a novel benchmarking framework for evaluating agentic Large Language Models (LLMs) on real-world productivity software API tasks via code execution. Agentic LLM performance varies due to differences in models,…

Software Engineering · Computer Science 2026-04-29 Hubert M. Pysklo , Artem Zhuravel , Patrick D. Watson

While recent advancements in Large Language Models have significantly advanced dermatological diagnosis, monolithic LLMs frequently struggle with fine-grained, large-scale multi-class diagnostic tasks and rare skin disease diagnosis owing…

Computer Vision and Pattern Recognition · Computer Science 2026-03-30 Zhangtianyi Chen , Yuhao Shen , Florensia Widjaja , Yan Xu , Liyuan Sun , Zijian Wang , Hongyi Chen , Wufei Dai , Juexiao Zhou

As LLM-driven autonomous agents evolve to perform complex, multi-step tasks that require integrating multiple datasets, the problem of discovering relevant data sources becomes a key bottleneck. Beyond the challenge posed by the sheer…

Databases · Computer Science 2026-04-23 Jiani Zhang , Sercan O. Arik , Cosmin Arad , Fatma Ozcan , Alon Halevy

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…

Machine Learning · Computer Science 2024-08-21 Yifei Yang , Runhan Shi , Zuchao Li , Shu Jiang , Bao-Liang Lu , Yang Yang , Hai Zhao

Large language models and autonomous AI agents have evolved rapidly, resulting in a diverse array of evaluation benchmarks, frameworks, and collaboration protocols. Driven by the growing need for standardized evaluation and integration, we…

Artificial Intelligence · Computer Science 2026-03-10 Mohamed Amine Ferrag , Norbert Tihanyi , Merouane Debbah

Agentic AI systems are increasingly capable of performing professional and personal tasks with limited human involvement. However, tracking these developments is difficult because the AI agent ecosystem is complex, rapidly evolving, and…

Computers and Society · Computer Science 2026-05-07 Leon Staufer , Kevin Feng , Kevin Wei , Luke Bailey , Yawen Duan , Mick Yang , A. Pinar Ozisik , Stephen Casper , Noam Kolt

As cosmological simulations and their associated software become increasingly complex, physicists face the challenge of searching through vast amounts of literature and user manuals to extract simulation parameters from dense academic…

Instrumentation and Methods for Astrophysics · Physics 2025-07-21 Xiaowen Zhang , Zhenyu Bi , Patrick Lachance , Xuan Wang , Tiziana Di Matteo , Rupert A. C. Croft

Agentic search such as Deep Research systems-where agents autonomously browse the web, synthesize information, and return comprehensive citation-backed answers-represents a major shift in how users interact with web-scale information. While…

Generating deep research reports requires large-scale information acquisition and the synthesis of insight-driven analysis, posing a significant challenge for current language models. Most existing approaches follow a plan-then-write…

The rapid advancement of artificial intelligence (AI) has demonstrated substantial potential in chemical engineering, yet existing AI systems remain limited in interdisciplinary collaboration and exploration of uncharted problems. To…

Artificial Intelligence · Computer Science 2025-10-03 Zekun Jiang , Chunming Xu , Tianhang Zhou

As Large Language Models (LLMs) become ubiquitous across various scientific domains, their lack of ability to perform complex tasks like running simulations or to make complex decisions limits their utility. LLM-based agents bridge this gap…

Computation and Language · Computer Science 2026-01-21 Anurag Acharya , Timothy Vega , Rizwan A. Ashraf , Anshu Sharma , Derek Parker , Robert Rallo

Scientific workflow systems automate execution -- scheduling, fault tolerance, resource management -- but not the semantic translation that precedes it. Scientists still manually convert research questions into workflow specifications, a…

Artificial Intelligence · Computer Science 2026-04-24 Bartosz Balis , Michal Orzechowski , Piotr Kica , Michal Dygas , Michal Kuszewski

Environmental, social, and governance (ESG) criteria are essential for evaluating corporate sustainability and ethical performance. However, professional ESG analysis is hindered by data fragmentation across unstructured sources, and…

Artificial Intelligence · Computer Science 2026-01-15 Yilei Zhao , Wentao Zhang , Lei Xiao , Yandan Zheng , Mengpu Liu , Wei Yang Bryan Lim

Large Language Model (LLM)-based search agents have shown remarkable capabilities in solving complex tasks by dynamically decomposing problems and addressing them through interleaved reasoning and retrieval. However, this interleaved…

Artificial Intelligence · Computer Science 2025-05-20 Tiannuo Yang , Zebin Yao , Bowen Jin , Lixiao Cui , Yusen Li , Gang Wang , Xiaoguang Liu

Agent-Based Computing is a diverse research domain concerned with the building of intelligent software based on the concept of "agents". In this paper, we use Scientometric analysis to analyze all sub-domains of agent-based computing. Our…

Social and Information Networks · Computer Science 2017-08-22 Muaz A. Niazi , Amir Hussain