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The rapid advancement of scientific progress requires innovative tools that can accelerate knowledge discovery. Although recent AI methods, particularly large language models (LLMs), have shown promise in tasks such as hypothesis generation…

Artificial Intelligence · Computer Science 2025-05-28 Haoyang Su , Renqi Chen , Shixiang Tang , Zhenfei Yin , Xinzhe Zheng , Jinzhe Li , Biqing Qi , Qi Wu , Hui Li , Wanli Ouyang , Philip Torr , Bowen Zhou , Nanqing Dong

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

Autonomous, goal-driven agents powered by LLMs have recently emerged as promising tools for solving challenging problems without the need for task-specific finetuned models that can be expensive to procure. Currently, the design and…

Large language models (LLMs) have sparked growing interest in machine learning research agents that can autonomously propose ideas and conduct experiments. However, existing benchmarks predominantly adopt an engineering-oriented…

Computation and Language · Computer Science 2026-02-26 Qiran Zou , Hou Hei Lam , Wenhao Zhao , Yiming Tang , Tingting Chen , Samson Yu , Tianyi Zhang , Chang Liu , Xiangyang Ji , Dianbo Liu

Large language models (LLMs) are increasingly used as simulated participants in social science experiments, but their behavior is often unstable and highly sensitive to design choices. Prior evaluations frequently conflate base-model…

Artificial Intelligence · Computer Science 2026-02-03 Xuan Liu , Haoyang Shang , Zizhang Liu , Xinyan Liu , Yunze Xiao , Yiwen Tu , Haojian Jin

The remarkable capabilities of Large Language Model (LLM)-driven agents have enabled sophisticated systems to tackle complex, multi-step tasks, but their escalating costs threaten scalability and accessibility. This work presents the first…

LLM-based agents represent a paradigm shift in AI, enabling autonomous systems to plan, reason, and use tools while interacting with dynamic environments. This paper provides the first comprehensive survey of evaluation methods for these…

Artificial Intelligence · Computer Science 2026-04-24 Asaf Yehudai , Lilach Eden , Alan Li , Guy Uziel , Yilun Zhao , Roy Bar-Haim , Arman Cohan , Michal Shmueli-Scheuer

Recent advances in large language models (LLMs) have sparked growing interest in building fully autonomous agents. However, fully autonomous LLM-based agents still face significant challenges, including limited reliability due to…

Artificial intelligence (AI) is used in numerous fields of science, yet the initial research questions and targets are still almost always provided by human researchers. AI-generated creative ideas in science are rare and often vague, so…

Artificial Intelligence · Computer Science 2025-11-18 Sören Arlt , Xuemei Gu , Mario Krenn

Deep research systems powered by LLM agents have transformed complex information seeking by automating the iterative retrieval, filtering, and synthesis of insights from massive-scale web sources. However, existing systems predominantly…

Information Retrieval · Computer Science 2026-03-16 Bo Pan , Lunke Pan , Yitao Zhou , Qi Jiang , Zhen Wen , Minfeng Zhu , Wei Chen

Large language models (LLMs) and their associated agent-based frameworks have significantly advanced automated information extraction, a critical component of modern recommender systems. While these multitask frameworks are widely used in…

Information Retrieval · Computer Science 2025-07-28 Blaž Škrlj , Benoît Guilleminot , Andraž Tori

Pre-trained on massive amounts of code and text data, large language models (LLMs) have demonstrated remarkable achievements in performing code generation tasks. With additional execution-based feedback, these models can act as agents with…

Computation and Language · Computer Science 2024-11-14 Jierui Li , Hung Le , Yingbo Zhou , Caiming Xiong , Silvio Savarese , Doyen Sahoo

Large language models (LLMs) offer significant promise as a knowledge source for task learning. Prompt engineering has been shown to be effective for eliciting knowledge from an LLM, but alone it is insufficient for acquiring relevant,…

Artificial Intelligence · Computer Science 2024-02-21 James R. Kirk , Robert E. Wray , Peter Lindes , John E. Laird

Purpose: This paper introduces the concept of "Agentic Publication," a novel LLM-driven framework designed to complement traditional scientific publishing by transforming papers into interactive knowledge systems that address challenges…

Artificial Intelligence · Computer Science 2026-05-06 Roberto Pugliese , George Kourousias , Francesco Venier , Grazia Garlatti Costa

Large Language Model (LLM) Agents, often trained with Reinforcement Learning (RL), are constrained by a dependency on human-curated data, limiting scalability and tethering AI to human knowledge. Existing self-evolution frameworks offer an…

Machine Learning · Computer Science 2025-11-21 Peng Xia , Kaide Zeng , Jiaqi Liu , Can Qin , Fang Wu , Yiyang Zhou , Caiming Xiong , Huaxiu Yao

AI tools and agents are reshaping how researchers work, from proving theorems to training neural networks. Yet for many, it remains unclear how these tools fit into everyday research practice. This paper is a practical guide to AI-assisted…

Machine Learning · Computer Science 2026-03-18 Max Zimmer , Nico Pelleriti , Christophe Roux , Sebastian Pokutta

Traditional social science research often requires designing complex experiments across vast methodological spaces and depends on real human participants, making it labor-intensive, costly, and difficult to scale. Here we present…

Artificial Intelligence · Computer Science 2026-04-03 Lei Wang , Yuanzi Li , Jinchao Wu , Heyang Gao , Xiaohe Bo , Xu Chen , Ji-Rong Wen

The rise of large language models (LLMs) has sparked a surge of interest in agents, leading to the rapid growth of agent frameworks. Agent frameworks are software toolkits and libraries that provide standardized components, abstractions,…

Software Engineering · Computer Science 2025-12-02 Yanlin Wang , Xinyi Xu , Jiachi Chen , Tingting Bi , Wenchao Gu , Zibin Zheng

System Instructions (SIs), or system prompts, are pivotal for guiding Large Language Models (LLMs) but manual crafting is resource-intensive and often suboptimal. Existing automated methods frequently generate non-human-readable "soft…

Artificial Intelligence · Computer Science 2025-07-08 Jeshwanth Challagundla

Assistive agents should not only take actions on behalf of a human, but also step out of the way and cede control when there are important decisions to be made. However, current methods for building assistive agents, whether via mimicking…

Artificial Intelligence · Computer Science 2025-10-17 Evan Ellis , Vivek Myers , Jens Tuyls , Sergey Levine , Anca Dragan , Benjamin Eysenbach