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Generative artificial intelligence has revolutionized the exploration of chemical space, yet a critical bottleneck remains that a substantial fraction of generated molecules is synthetically inaccessible. Current solutions, such as post-hoc…

Artificial Intelligence · Computer Science 2025-12-24 Junren Li , Luhua Lai

Tool-using large language model (LLM) agents often face a fundamental tension between answer quality and execution cost. Fixed workflows are stable but inflexible, while free-form multi-step reasoning methods such as ReAct may improve task…

Artificial Intelligence · Computer Science 2026-03-23 Boyan Liu , Gongming Zhao , Hongli Xu

Agentic systems powered by Large Language Models (LLMs) have demonstrated remarkable potential in tackling complex, long-horizon tasks. However, their efficacy is fundamentally constrained by static configurations governing agent behaviors,…

Artificial Intelligence · Computer Science 2026-02-24 Jingqi Zhou , Sheng Wang , DeZhao Deng , Junwen Lu , Junwei Su , Qintong Li , Jiahui Gao , Hao Wu , Jiyue Jiang , Lingpeng Kong , Chuan Wu

LLM-based autonomous agents perform well on general reasoning tasks but still struggle to reliably use task structure, key constraints, and prior experience in complex real-world settings. We propose a case-based learning framework that…

Artificial Intelligence · Computer Science 2026-04-15 Zhenyu Ma , Yuyang Song , Chunyi Yang , Jingyi Zhu , Letian Yang , Xukai Jiang

The transition from monolithic large language models (LLMs) to modular, skill-equipped agents represents a fundamental architectural shift in artificial intelligence deployment. While general-purpose models demonstrate remarkable breadth in…

Artificial Intelligence · Computer Science 2026-03-18 Shuzhen Bi , Mengsong Wu , Hao Hao , Keqian Li , Wentao Liu , Siyu Song , Hongbo Zhao , Aimin Zhou

MCP standardizes how LLMs interact with external systems, forming the foundation for general agents. However, existing MCP benchmarks remain narrow in scope: they focus on read-heavy tasks or tasks with limited interaction depth, and fail…

Skill ecosystems for LLM agents have matured rapidly, yet recent benchmarks show that providing agents with more skills does not monotonically improve performance -- focused sets of 2-3 skills outperform comprehensive documentation, and…

Computation and Language · Computer Science 2026-04-21 Tianle Xia , Lingxiang Hu , Yiding Sun , Ming Xu , Lan Xu , Siying Wang , Wei Xu , Jie Jiang

Realistic long-horizon productivity work is strongly conditioned on user-specific computer environments, where much of the work context is stored and organized through directory structures and content-rich artifacts. To scale synthetic data…

Artificial Intelligence · Computer Science 2026-05-01 Tao Ge , Baolin Peng , Hao Cheng , Jianfeng Gao

We introduce QualityFlow, a dynamic agentic workflow for program synthesis. Given the English description of a programming problem and a set of unit tests, the model's goal is to synthesize the correct program that solves the problem and…

Software Engineering · Computer Science 2025-03-26 Yaojie Hu , Qiang Zhou , Qihong Chen , Xiaopeng Li , Linbo Liu , Dejiao Zhang , Amit Kachroo , Talha Oz , Omer Tripp

To survive and thrive in complex environments, humans have evolved sophisticated self-improvement mechanisms through environment exploration, hierarchical abstraction of experiences into reuseable skills, and collaborative construction of…

Artificial Intelligence · Computer Science 2025-04-10 Boyuan Zheng , Michael Y. Fatemi , Xiaolong Jin , Zora Zhiruo Wang , Apurva Gandhi , Yueqi Song , Yu Gu , Jayanth Srinivasa , Gaowen Liu , Graham Neubig , Yu Su

With the rise of large language models (LLMs), LLM agents capable of autonomous reasoning, planning, and executing complex tasks have become a frontier in artificial intelligence. However, how to translate the research on general agents…

Language model (LM) agents have gained significant attention for their ability to autonomously complete tasks through interactions with environments, tools, and APIs. LM agents are primarily built with prompt engineering or supervised…

Artificial Intelligence · Computer Science 2025-07-22 Renxi Wang , Rifo Ahmad Genadi , Bilal El Bouardi , Yongxin Wang , Fajri Koto , Zhengzhong Liu , Timothy Baldwin , Haonan Li

Large language model (LLM)-based agents increasingly rely on tool use to complete real-world tasks. While existing works evaluate the LLMs' tool use capability, they largely focus on the final answers yet overlook the detailed tool usage…

Large Language Models (LLMs) based autonomous agents demonstrate multifaceted capabilities to contribute substantially to economic production. However, existing benchmarks remain focused on single agentic capability, failing to capture…

Artificial Intelligence · Computer Science 2026-04-24 Keyu Li , Junhao Shi , Yang Xiao , Mohan Jiang , Jie Sun , Yunze Wu , Dayuan Fu , Shijie Xia , Xiaojie Cai , Tianze Xu , Weiye Si , Wenjie Li , Dequan Wang , Pengfei Liu

Most LLM-based agent frameworks adopt a top-down philosophy: humans decompose tasks, define workflows, and assign agents to execute each step. While effective on benchmark-style tasks, such systems rely on designer updates and overlook…

Artificial Intelligence · Computer Science 2025-05-26 Jiawei Du , Jinlong Wu , Yuzheng Chen , Yucheng Hu , Bing Li , Joey Tianyi Zhou

The evolution of Large Language Models (LLMs) into autonomous agents necessitates the management of extensive, dynamic contexts. Current benchmarks, however, remain largely static, relying on passive retrieval tasks that fail to simulate…

Computation and Language · Computer Science 2026-02-02 Shicheng Fang , Yuxin Wang , Xiaoran Liu , Jiahao Lu , Chuanyuan Tan , Xinchi Chen , Yining Zheng , Xuanjing Huang , Xipeng Qiu

Large language models (LLMs) excel at solving complex tasks by executing agentic workflows composed of detailed instructions and structured operations. Yet, building general-purpose agents by manually embedding foundation models into…

Artificial Intelligence · Computer Science 2025-08-08 Chia-Tung Ho , Jing Gong , Xufeng Yao , Yunsheng Bai , Abhishek B Akkur , Haoxing Ren

This paper introduces SceneCraft, a Large Language Model (LLM) Agent converting text descriptions into Blender-executable Python scripts which render complex scenes with up to a hundred 3D assets. This process requires complex spatial…

Computer Vision and Pattern Recognition · Computer Science 2024-03-05 Ziniu Hu , Ahmet Iscen , Aashi Jain , Thomas Kipf , Yisong Yue , David A. Ross , Cordelia Schmid , Alireza Fathi

Large Language Models (LLMs) are evolving from text generators into reasoning agents. This transition makes their ability to use external tools a critical capability. However, evaluating this skill presents a significant challenge. Existing…

Computation and Language · Computer Science 2025-10-14 Fei Lei , Yibo Yang , Wenxiu Sun , Dahua Lin

AI agents, empowered by Large Language Models (LLMs) and communication protocols such as MCP and A2A, have rapidly evolved from simple chatbots to autonomous entities capable of executing complex, multi-step tasks, demonstrating great…

Machine Learning · Computer Science 2025-05-26 Erhu Feng , Wenbo Zhou , Zibin Liu , Le Chen , Yunpeng Dong , Cheng Zhang , Yisheng Zhao , Dong Du , Zhichao Hua , Yubin Xia , Haibo Chen
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