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We aim at designing language agents with greater autonomy for crystal materials discovery. While most of existing studies restrict the agents to perform specific tasks within predefined workflows, we aim to automate workflow planning given…

Artificial Intelligence · Computer Science 2025-06-10 Lianhao Zhou , Hongyi Ling , Keqiang Yan , Kaiji Zhao , Xiaoning Qian , Raymundo Arróyave , Xiaofeng Qian , Shuiwang Ji

Coding agents produce rich trajectories while solving software-engineering tasks. To enable agent self-evolution, these trajectories can be distilled into reusable procedural skills that compactly encode experience to guide future behavior.…

Artificial Intelligence · Computer Science 2026-05-26 Yanzhou Li , Yiran Zhang , Xiaoyu Zhang , Xiaoxia Liu , Yang Liu

Large language model (LLM) agents currently depend on predefined tools or early-stage tool generation, limiting their adaptability and scalability to complex scientific tasks. We introduce CASCADE, a self-evolving agentic framework…

Artificial Intelligence · Computer Science 2026-01-29 Xu Huang , Junwu Chen , Yuxing Fei , Zhuohan Li , Philippe Schwaller , Gerbrand Ceder

LLM-powered multi-agent systems can now automate the full research pipeline from ideation to paper writing, but a fundamental question remains: automation for whom? Researchers operate under different resource configurations, hold different…

Artificial Intelligence · Computer Science 2026-05-18 Jinhang Xu , Qiyuan Zhu , Yujun Wu , Zirui Wang , Dongxu Zhang , Marcia Tian , Yiling Duan , Siyuan Li , Jingxuan Wei , Sirui Han , Yike Guo , Odin Zhang , Conghui He , Cheng Tan

The automation of scientific research workflows has emerged as a transformative frontier in artificial intelligence, yet existing autonomous research agents remain largely domain-agnostic, lacking the specialized reasoning, method…

Artificial Intelligence · Computer Science 2026-05-05 Bing Zhou , Xiao Huang , Huan Ning , Qiusheng Wu , Diya Li , Ziyi Zhang

Metasurface inverse design has become central to realizing complex optical functionality, yet translating target responses into executable, solver-compatible workflows still demands specialized expertise in computational electromagnetics…

Artificial Intelligence · Computer Science 2026-04-03 Yi Huang , Bowen Zheng , Yunxi Dong , Hong Tang , Huan Zhao , S. M. Rakibul Hasan Shawon , Hualiang Zhang

Heterogeneous Multi-Embodied Agent Systems involve coordinating multiple embodied agents with diverse capabilities to accomplish tasks in dynamic environments. This process requires the collection, generation, and consumption of massive,…

Artificial Intelligence · Computer Science 2026-03-31 Xujia Li , Xin Li , Junquan Huang , Beirong Cui , Zibin Wu , Lei Chen

True self-evolution requires agents to act as lifelong learners that internalize novel experiences to solve future problems. However, rigorously measuring this foundational capability is hindered by two obstacles: the entanglement of prior…

Computation and Language · Computer Science 2026-05-12 Jiarui Yuan , Tailin Jin , Weize Chen , Zeyuan 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

Reusable skills play a key role in improving LLM-based agents, but existing skill-evolution methods often fail to ensure that evolved skills both cover the knowledge required by the task and remain aligned with the target task. As a result,…

Computation and Language · Computer Science 2026-05-27 Dingzirui Wang , Xuanliang Zhang , Keyan Xu , Qingfu Zhu , Wanxiang Che , Yang Deng

Large Language Models (LLMs) equipped with external tools have demonstrated enhanced performance on complex reasoning tasks. The widespread adoption of this tool-augmented reasoning is hindered by the scarcity of domain-specific tools. For…

Computation and Language · Computer Science 2025-10-10 Murong Yue , Zhiwei Liu , Liangwei Yang , Jianguo Zhang , Zuxin Liu , Haolin Chen , Ziyu Yao , Silvio Savarese , Caiming Xiong , Shelby Heinecke , Huan Wang

Current AI agent frameworks commit early to a single interaction protocol, a fixed tool integration strategy, and static user models, limiting their deployment across diverse interaction paradigms. To address these constraints, we introduce…

Artificial Intelligence · Computer Science 2026-03-25 Alfred Shen , Aaron Shen

The rapid progress of Large Language Models has advanced agentic systems in decision-making, coordination, and task execution. Yet, existing agentic system generation frameworks lack full autonomy, missing from-scratch agent generation,…

Artificial Intelligence · Computer Science 2025-06-19 Yao Zhang , Chenyang Lin , Shijie Tang , Haokun Chen , Shijie Zhou , Yunpu Ma , Volker Tresp

Fully automated self-driving laboratories are promising to enable high-throughput and large-scale scientific discovery by reducing repetitive labour. However, effective automation requires deep integration of laboratory knowledge, which is…

Artificial Intelligence · Computer Science 2025-09-30 Shuxiang Cao , Zijian Zhang , Mohammed Alghadeer , Simone D Fasciati , Michele Piscitelli , Mustafa Bakr , Peter Leek , Alán Aspuru-Guzik

The prevalence of scientific workflows with high computational demands calls for their execution on various distributed computing platforms, including large-scale leadership-class high-performance computing (HPC) clusters. To handle the…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-02-10 Tainã Coleman , Henri Casanova , Ketan Maheshwari , Loïc Pottier , Sean R. Wilkinson , Justin Wozniak , Frédéric Suter , Mallikarjun Shankar , Rafael Ferreira da Silva

Many challenges remain before AI agents can be deployed in real-world environments. However, one virtue of such environments is that they are inherently multi-agent and contain human experts. Using advanced social intelligence in such an…

Machine Learning · Computer Science 2025-08-22 Eric Ye , Ren Tao , Natasha Jaques

The exponential growth of scientific literature poses unprecedented challenges for researchers attempting to synthesize knowledge across rapidly evolving fields. We present \textbf{Agentic AutoSurvey}, a multi-agent framework for automated…

Information Retrieval · Computer Science 2025-09-24 Yixin Liu , Yonghui Wu , Denghui Zhang , Lichao Sun

While the complex reasoning capability of Large Language Models (LLMs) has attracted significant attention, single-agent systems often encounter inherent performance ceilings in complex tasks such as code generation. Multi-agent…

Self-evolving agents present a promising path toward continual adaptation by distilling task interactions into reusable knowledge artifacts. In practice, this paradigm remains hindered by two coupled bottlenecks: data inefficiency, where…

Artificial Intelligence · Computer Science 2026-05-12 Feng Xiong , Zengbin Wang , Yong Wang , Xuecai Hu , Jinghan He , Liang Lin , Yuan Liu , Xiangxiang Chu

Achieving mastery in real world software engineering tasks is fundamentally bottlenecked by the scarcity of large scale, high quality training data. Scaling such data has been limited by the complexity of environment setup, unit test…