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Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Machine Learning · Computer Science 2026-05-15 Andrew Y. Zhou , Sharvaree Vadgama , Sumanth Varambally , Peter Eckmann , Michael K. Gilson , Rose Yu

The convergence of large language models and agents is catalyzing a new era of scientific discovery: Agentic Science. While the scientific method is inherently iterative, existing agent frameworks are predominantly static, narrowly scoped,…

This paper presents a benchmark self-evolving framework to dynamically evaluate rapidly advancing Large Language Models (LLMs), aiming for a more accurate assessment of their capabilities and limitations. We utilize a multi-agent system to…

Computation and Language · Computer Science 2024-02-20 Siyuan Wang , Zhuohan Long , Zhihao Fan , Zhongyu Wei , Xuanjing Huang

Large language model agents often exhibit complementary strengths, making routing a promising approach for multi-agent question answering. However, existing routing methods remain limited in two important ways: they typically optimize over…

Computation and Language · Computer Science 2026-04-08 Jiatan Huang , Zheyuan Zhang , Kaiwen Shi , Yanfang Ye , Chuxu Zhang

Autonomous agents based on Large Language Models (LLMs) are increasingly being utilized in complex software systems. However, reliability remains a significant challenge due to unpredictable failures such as hallucinations, execution…

Software Engineering · Computer Science 2026-05-11 Cheonsu Jeong , Younggun Shin

We introduce CollabToolBuilder, a flexible multiagent LLM framework with expert-in-the-loop (HITL) guidance that iteratively learns to create tools for a target goal, aligning with human intent and process, while minimizing time for…

Artificial Intelligence · Computer Science 2025-12-02 Daull Xavier , Patrice Bellot , Emmanuel Bruno , Vincent Martin , Elisabeth Murisasco

Outcome-driven reinforcement learning has advanced reasoning in large language models (LLMs), but prevailing tool-augmented approaches train a single, monolithic policy that interleaves thoughts and tool calls under full context; this…

Artificial Intelligence · Computer Science 2025-10-08 Zhuofeng Li , Haoxiang Zhang , Seungju Han , Sheng Liu , Jianwen Xie , Yu Zhang , Yejin Choi , James Zou , Pan Lu

Recent benchmarks for Large Language Model (LLM) agents mainly evaluate reasoning, planning, and execution. However, memory is also essential for agents, as it enables them to store, update, and retrieve information over time. This ability…

Computation and Language · Computer Science 2026-05-19 Yuyao Wang , Zhongjian Zhang , Mo Chi , Kaichi Yu , Yuhan Li , Miao Peng , Bing Tong , Chen Zhang , Yan Zhou , Jia Li

Language models (LMs) perform well on standardized coding benchmarks but struggle with real-world software engineering tasks such as resolving GitHub issues in SWE-Bench, especially when model parameters are less than 100B. While smaller…

Computation and Language · Computer Science 2025-05-30 Guangtao Zeng , Maohao Shen , Delin Chen , Zhenting Qi , Subhro Das , Dan Gutfreund , David Cox , Gregory Wornell , Wei Lu , Zhang-Wei Hong , Chuang Gan

Tool-augmented large language model (LLM) agents can orchestrate specialist classifiers, segmentation models, and visual question-answering modules to interpret chest X-rays. However, these agents still solve each case in isolation: they…

Artificial Intelligence · Computer Science 2026-04-17 Weixiang Shen , Bailiang Jian , Jun Li , Che Liu , Johannes Moll , Xiaobin Hu , Daniel Rueckert , Hongwei Bran Li , Jiazhen Pan

Embodied agents are expected to operate persistently in dynamic physical environments, continuously acquiring new capabilities over time. Existing approaches to improving agent performance often rely on modifying the agent itself -- through…

Robotics · Computer Science 2026-05-22 Xue Qin , Simin Luan , John See , Cong Yang , Zhijun Li

Tool learning enables large language models (LLMs) to interact with external tools and APIs, greatly expanding the application scope of LLMs. However, due to the dynamic nature of external environments, these tools and APIs may become…

Computation and Language · Computer Science 2025-03-03 Guoxin Chen , Zhong Zhang , Xin Cong , Fangda Guo , Yesai Wu , Yankai Lin , Wenzheng Feng , Yasheng Wang

Large language model (LLM) agents are moving beyond prompting alone. ChatGPT marked the rise of general-purpose LLM assistants, DeepSeek showed that on-policy reinforcement learning with verifiable rewards can improve reasoning and tool…

Nowadays, Large Language Models (LLMs) have shown exceptional performance in sequential recommendations, and the adoption of LLM-based recommender systems (LLMRec) is becoming increasingly widespread in existing e-commerce platforms.…

Information Retrieval · Computer Science 2025-11-21 Hao Liu , Le Wu , Min Hou , Han Wu , Kun Zhang , Xin Li , Si Wei

Autonomous agents based on large language models (LLMs) are rapidly evolving to handle multi-turn tasks, but ensuring their trustworthiness remains a critical challenge. A fundamental pillar of this trustworthiness is calibration, which…

Computation and Language · Computer Science 2026-01-13 Weihao Xuan , Qingcheng Zeng , Heli Qi , Yunze Xiao , Junjue Wang , Naoto Yokoya

LLM-powered Multi-Agent Systems (MAS) have emerged as an effective approach towards collaborative intelligence, and have attracted wide research interests. Among them, ``self-evolving'' MAS, treated as a more flexible and powerful technical…

Multiagent Systems · Computer Science 2026-02-25 Xingjian Wu , Xvyuan Liu , Junkai Lu , Siyuan Wang , Xiangfei Qiu , Yang Shu , Jilin Hu , Chenjuan Guo , Bin Yang

Large language models (LLMs), have shown strong potential in scientific discovery, yet existing methods still face substantial challenges in the design of research workflows and multi-role collaboration mechanisms. To mitigate these issues,…

Artificial Intelligence · Computer Science 2026-05-26 Xiaoyu Xiong , Yuqi Ren , Deyi Xiong

Natural Language to MongoDB Query Language (NL2MQL) is essential for democratizing access to modern document-centric databases. Unlike Text-to-SQL, NL2MQL faces unique challenges from MQL's procedural aggregation pipelines, deeply nested…

Databases · Computer Science 2026-04-16 Mingwei Ye , Jiaxi Zhuang , Mingjun Xu , Linfeng Zhang , Guolin Ke , Hengxing Cai

Traditional self-adaptive systems automatically reconfigure existing components in response to changing requirements, but provide limited support for the generation of novel functionalities. The software generation capabilities of large…

Software Engineering · Computer Science 2026-04-21 Md Asif Iqbal Fahim , Oluwadamilola Adebayo , Alessio Ferrari

The recent trend of using Large Language Models (LLMs) as tool agents in real-world applications underscores the necessity for comprehensive evaluations of their capabilities, particularly in complex scenarios involving planning, creating,…

Computation and Language · Computer Science 2024-06-04 Shijue Huang , Wanjun Zhong , Jianqiao Lu , Qi Zhu , Jiahui Gao , Weiwen Liu , Yutai Hou , Xingshan Zeng , Yasheng Wang , Lifeng Shang , Xin Jiang , Ruifeng Xu , Qun Liu