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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

With the advancement of the Materials Genome Initiative, high-throughput computation has become central to accelerating materials discovery. However, conventional first-principles workflows are cumbersome and error-prone. Existing…

Materials Science · Physics 2026-04-08 Lianduan Zeng , Xiao Zhou , Xueru Zheng , Ning Gao , Lei Liu , Yunxuan Cao , Hongjian Chen , Zhongyang Wang , Tongxiang Fan

Most LLM-driven GIS assistants solve narrow single-step tasks tightly coupled to proprietary platforms such as ArcGIS or QGIS, limiting their use for the multi-step, cross-format pipelines that define professional geospatial analysis. We…

Software Engineering · Computer Science 2026-05-05 Jinzhen Han , JinByeong Lee , Yuri Shim , Jisung Kim , Jae-Joon Lee

Translating statistical methods into reliable software is a persistent bottleneck in quantitative research. Existing AI code-generation tools produce code quickly but cannot guarantee faithful implementation -- a critical requirement for…

Software Engineering · Computer Science 2026-04-07 Tianzhu Qin , Yiqing Xu

Time series analysis underpins forecasting, monitoring, and decision making in domains such as finance and weather, where solving a task often requires both numerical accuracy and contextual reasoning. Recent progress has moved from…

Artificial Intelligence · Computer Science 2026-05-12 Hangchen Liu , Dongyuan Li , Renhe Jiang , Jiewen Deng , Weiwei Ye , Yoshihide Sekimoto

The rapidly growing demand for high-quality data in Large Language Models (LLMs) has intensified the need for scalable, reliable, and semantically rich data preparation pipelines. However, current practices remain dominated by ad-hoc…

Computational drug discovery, particularly the complex workflows of drug molecule screening and optimization, requires orchestrating dozens of specialized tools in multi-step workflows, yet current AI agents struggle to maintain robust…

Large language model (LLM) agents are increasingly used for complex tasks, yet deployed agents often remain static, failing to adapt as user needs evolve. This creates a tension between the need for continuous service and the necessity of…

Machine Learning · Computer Science 2026-03-19 Peng Xia , Jianwen Chen , Xinyu Yang , Haoqin Tu , Jiaqi Liu , Kaiwen Xiong , Siwei Han , Shi Qiu , Haonian Ji , Yuyin Zhou , Zeyu Zheng , Cihang Xie , Huaxiu Yao

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based…

Materials Science · Physics 2025-12-17 Siyu Liu , Bo Hu , Beilin Ye , Jiamin Xu , David J. Srolovitz , Tongqi Wen

Automating scientific discovery requires more than generating papers from ideas. Real research is iterative: hypotheses are challenged from multiple perspectives, experiments fail and inform the next attempt, and lessons accumulate across…

The emergence of specialized large language models (LLMs) has shown promise in addressing complex tasks for materials science. Many LLMs, however, often struggle with distinct complexities of material science tasks, such as materials…

Computation and Language · Computer Science 2024-09-04 Huan Zhang , Yu Song , Ziyu Hou , Santiago Miret , Bang Liu

Large language models (LLMs) have evolved AI assistants into autonomous reasoning engines that maintain context, invoke tools, and pursue long-horizon tasks. This has spurred Agent Operating Systems (Agent OS) as kernel-like layers for…

Human-Computer Interaction · Computer Science 2026-05-18 Heyuan Huang , Yeyi Guan , Jihong Wang , Mingzhi Wang , Jiamu Zhou , Xiangmou Qu , Jiaxin Yin , Xin Liao , Xingyu Lou , Jun Wang

LLM-based multi-agent systems (MASs) are transforming personal productivity by autonomously executing complex, cross-platform tasks. Frameworks such as OpenClaw demonstrate the potential of locally deployed agents integrated with personal…

Cryptography and Security · Computer Science 2026-04-01 Haoyu Wang , Zibo Xiao , Yedi Zhang , Christopher M. Poskitt , Jun Sun

The rapid evolution of artificial intelligence, particularly large language models, presents unprecedented opportunities for materials science research. We proposed and developed an AI materials scientist named MatPilot, which has shown…

Physics and Society · Physics 2024-11-14 Ziqi Ni , Yahao Li , Kaijia Hu , Kunyuan Han , Ming Xu , Xingyu Chen , Fengqi Liu , Yicong Ye , Shuxin Bai

In daily life, there are many scenarios that people need to tackle data-related tasks, such as filling out forms, analyzing Excel files, and visualize data report. However, the tools available for these tasks often fragment, requiring users…

Databases · Computer Science 2026-04-28 Huahang Li , Wentao Hu , Zhuoyue Wan , Chen Jason Zhang , Haoyang Li , Xiaoyong Wei

Large language models are increasingly deployed as autonomous coding agents and have achieved remarkably strong performance on software engineering benchmarks. However, it is unclear whether such success transfers to computational…

Large language models (LLMs) have demonstrated remarkable potential in solving complex tasks across diverse domains, typically by employing agentic workflows that follow detailed instructions and operational sequences. However, constructing…

The automation of chemical research through self-driving laboratories (SDLs) promises to accelerate scientific discovery, yet the reliability and granular performance of the underlying AI agents remain critical, under-examined challenges.…

Artificial Intelligence · Computer Science 2025-10-01 Gihan Panapitiya , Emily Saldanha , Heather Job , Olivia Hess

Translating algorithms from high-level languages like MATLAB to hardware description languages (HDLs) is a resource-intensive but necessary step for deployment on FPGAs and ASICs. While large language models (LLMs) offer a path to…

Software Engineering · Computer Science 2025-12-18 Henry Gray , Tom Yotam , Octavian Udrea

The combination of LLM agents with external tools enables models to solve complex tasks beyond their knowledge base. Human-designed tools are inflexible and restricted to solutions within the scope of pre-existing tools created by experts.…

Artificial Intelligence · Computer Science 2025-11-18 Mohd Ariful Haque , Justin Williams , Sunzida Siddique , Md. Hujaifa Islam , Hasmot Ali , Kishor Datta Gupta , Roy George
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