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A fundamental limitation of current AI agents is their inability to learn complex skills on the fly at test time, often behaving like "clever but clueless interns" in novel environments. This severely limits their practical utility. To…

Artificial Intelligence · Computer Science 2026-04-20 Yufei He , Juncheng Liu , Yue Liu , Yibo Li , Tri Cao , Zhiyuan Hu , Xinxing Xu , Bryan Hooi

Agent-to-Agent (A2A) networks enable autonomous AI agents to collaborate by sharing reusable problem-solving instructions. However, how these decentralized ecosystems operate in practice remains largely unexplored. We present the first…

Artificial Intelligence · Computer Science 2026-05-28 Qiming Ye , Peixain Zhang , Yupeng He , Zifan Peng , Gareth Tyson

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

As Large Language Models (LLMs) become ubiquitous across various scientific domains, their lack of ability to perform complex tasks like running simulations or to make complex decisions limits their utility. LLM-based agents bridge this gap…

Computation and Language · Computer Science 2026-01-21 Anurag Acharya , Timothy Vega , Rizwan A. Ashraf , Anshu Sharma , Derek Parker , Robert Rallo

Reasoning is a fundamental cognitive process underlying inference, problem-solving, and decision-making. While large language models (LLMs) demonstrate strong reasoning capabilities in closed-world settings, they struggle in open-ended and…

Tool use has turned large language models (LLMs) into powerful agents that can perform complex multi-step tasks by dynamically utilising external software components. However, these tools must be implemented in advance by human developers,…

Computation and Language · Computer Science 2025-06-02 Georg Wölflein , Dyke Ferber , Daniel Truhn , Ognjen Arandjelović , Jakob Nikolas Kather

Modern scientific discovery increasingly requires coordinating distributed facilities and heterogeneous resources, forcing researchers to act as manual workflow coordinators rather than scientists. Advances in AI leading to AI agents show…

Artificial Intelligence · Computer Science 2025-09-15 Woong Shin , Renan Souza , Daniel Rosendo , Frédéric Suter , Feiyi Wang , Prasanna Balaprakash , Rafael Ferreira da Silva

Recent progress in autonomous code generation has fueled excitement around AI agents capable of accelerating scientific discovery by running experiments. However, there is currently no benchmark that evaluates whether such agents can…

Artificial Intelligence · Computer Science 2025-06-25 Gyeongwon James Kim , Alex Wilf , Louis-Philippe Morency , Daniel Fried

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

Modern science is reaching a critical inflection point. Instruments across disciplines, from particle physics and astronomy to genomics and climate modeling, now produce data of such scale, diversity, and interdependence that traditional…

High Energy Physics - Experiment · Physics 2026-03-10 Ke Li , Beijiang Liu , Bruce Mellado , Changzheng Yuan , Zhengde Zhang

Automated scientific discovery promises to accelerate progress across scientific domains. However, developing and evaluating an AI agent's capacity for end-to-end scientific reasoning is challenging as running real-world experiments is…

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

Self-evolving memory systems are unprecedentedly reshaping the evolutionary paradigm of large language model (LLM)-based agents. Prior work has predominantly relied on manually engineered memory architectures to store trajectories, distill…

Computation and Language · Computer Science 2025-12-23 Guibin Zhang , Haotian Ren , Chong Zhan , Zhenhong Zhou , Junhao Wang , He Zhu , Wangchunshu Zhou , Shuicheng Yan

Recent progress in multimodal reasoning has enabled agents that interpret imagery, connect it with language, and execute structured analytical tasks. Extending these capabilities to remote sensing remains challenging, as models must reason…

LLM-driven multi-agent collaboration (MAC) systems have demonstrated impressive capabilities in automatic software development at the function level. However, their heavy reliance on human design limits their adaptability to the diverse…

Software Engineering · Computer Science 2024-10-24 Yue Hu , Yuzhu Cai , Yaxin Du , Xinyu Zhu , Xiangrui Liu , Zijie Yu , Yuchen Hou , Shuo Tang , Siheng Chen

The adoption of machine learning (ML) and deep learning methods has revolutionized molecular medicine by driving breakthroughs in genomics, transcriptomics, drug discovery, and biological systems modeling. The increasing quantity,…

Artificial intelligence has demonstrated remarkable capability in predicting scientific properties, yet scientific discovery remains an inherently physical, long-horizon pursuit governed by experimental cycles. Most current computational…

Artificial Intelligence · Computer Science 2026-03-23 Xiang Zhuang , Chenyi Zhou , Kehua Feng , Zhihui Zhu , Yunfan Gao , Yijie Zhong , Yichi Zhang , Junjie Huang , Keyan Ding , Lei Bai , Haofen Wang , Qiang Zhang , Huajun Chen

Autonomous data science, from raw data sources to analyst-grade deep research reports, has been a long-standing challenge, and is now becoming feasible with the emergence of powerful large language models (LLMs). Recent workflow-based data…

Artificial Intelligence · Computer Science 2025-10-21 Shaolei Zhang , Ju Fan , Meihao Fan , Guoliang Li , Xiaoyong Du

Large language models (LLMs) are increasingly used to evolve programs and multi-agent systems, yet most existing approaches rely on overwrite-based mutations that maintain only a single candidate at a time. Such methods discard useful…

Artificial Intelligence · Computer Science 2025-12-18 Kamer Ali Yuksel

Topological materials occupy a frontier in condensed-matter physics thanks to their remarkable electronic and quantum properties, yet their cross-scale design remains bottlenecked by inefficient discovery workflows. Here, we introduce…

Materials Science · Physics 2025-07-08 Baohua Zhang , Xin Li , Huangchao Xu , Zhong Jin , Quansheng Wu , Ce Li
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