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Large language model (LLM)-based evolution is a promising approach for open-ended discovery, where progress requires sustained search and knowledge accumulation. Existing methods still rely heavily on fixed heuristics and hard-coded…

Recent advances in large language models have highlighted their potential to automate computational research, particularly reproducing experimental results. However, existing approaches still use fixed sequential agent pipelines with weak…

Computation and Language · Computer Science 2026-04-28 Hanhua Hong , Yizhi LI , Jiaoyan Chen , Sophia Ananiadou , Xiaoli Li , Jung-jae Kim , Chenghua Lin

Long-horizon tasks that require sustained reasoning and multiple tool interactions remain challenging for LLM agents: small errors compound across steps, and even state-of-the-art models often hallucinate or lose coherence. We identify…

Artificial Intelligence · Computer Science 2025-10-13 Guangya Wan , Mingyang Ling , Xiaoqi Ren , Rujun Han , Sheng Li , Zizhao Zhang

Existing LLM agents for computational materials science are constrained by pipeline-bounded architectures tied to specific simulation codes and by dependence on manually written tool functions that grow with task scope. We present MatClaw,…

Materials Science · Physics 2026-05-25 Chenmu Zhang , Boris I. Yakobson

The advancement of artificial intelligence toward agentic science is currently bottlenecked by the challenge of ultra-long-horizon autonomy, the ability to sustain strategic coherence and iterative correction over experimental cycles…

Artificial Intelligence · Computer Science 2026-03-26 Xinyu Zhu , Yuzhu Cai , Zexi Liu , Bingyang Zheng , Cheng Wang , Rui Ye , Yuzhi Zhang , Linfeng Zhang , Weinan E , Siheng Chen , Yanfeng Wang

The AI agent ecosystem has converged on two protocols: the Model Context Protocol (MCP) for tool invocation and Agent-to-Agent (A2A) for single-principal task delegation. Both assume a single controlling principal, meaning one person or…

Multiagent Systems · Computer Science 2026-04-14 Kaiyang Qian , Xinmin Fang , Zhengxiong Li

Large language models (LLMs) have transformed software development through code generation capabilities, yet their effectiveness for high-performance computing (HPC) remains limited. HPC code requires specialized optimizations for…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-06-26 Asif Rahman , Veljko Cvetkovic , Kathleen Reece , Aidan Walters , Yasir Hassan , Aneesh Tummeti , Bryan Torres , Denise Cooney , Margaret Ellis , Dimitrios S. Nikolopoulos

One of the challenges facing artificial intelligence research today is designing systems capable of utilizing systematic reasoning to generalize to new tasks. The Abstraction and Reasoning Corpus (ARC) measures such a capability through a…

Artificial Intelligence · Computer Science 2021-10-27 Simon Alford , Anshula Gandhi , Akshay Rangamani , Andrzej Banburski , Tony Wang , Sylee Dandekar , John Chin , Tomaso Poggio , Peter Chin

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

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

Agentic AI systems increasingly act through tools, sub-agents, and external services, but governance controls are still commonly attached to prompts, dashboards, or post-hoc documentation. This creates a structural mismatch in regulated…

Software Engineering · Computer Science 2026-05-11 Gaston Besanson

Code generation aims to produce code that fulfills requirements written in natural languages automatically. Large language Models (LLMs) like ChatGPT have demonstrated promising effectiveness in this area. Nonetheless, these LLMs often fail…

Software Engineering · Computer Science 2025-01-15 Ruwei Pan , Hongyu Zhang , Chao Liu

Recent advances in AI-assisted programming have empowered agents to execute complex workflows via command-line interfaces, however, existing benchmarks are limited by short task horizons, data contamination from GitHub scraping, and a lack…

Long-form deep research requires multi-faceted investigations over extended horizons to get a comprehensive report. When handling such complex tasks, existing agents manage context at the subtask level to overcome linear context…

Computation and Language · Computer Science 2026-01-27 Yilong Xu , Zhi Zheng , Xiang Long , Yujun Cai , Yiwei Wang

Proactive agents that anticipate user needs and autonomously execute tasks hold great promise as digital assistants, yet the lack of realistic user simulation frameworks hinders their development. Existing approaches model apps as flat…

Artificial Intelligence · Computer Science 2026-04-02 Deepak Nathani , Cheng Zhang , Chang Huan , Jiaming Shan , Yinfei Yang , Alkesh Patel , Zhe Gan , William Yang Wang , Michael Saxon , Xin Eric Wang

Personalized search demands the ability to model users' evolving, multi-dimensional information needs; a challenge for systems constrained by static profiles or monolithic retrieval pipelines. We present SPARK (Search Personalization via…

Artificial Intelligence · Computer Science 2026-05-26 Gaurab Chhetri , Subasish Das , Tausif Islam Chowdhury

Inductive program synthesis, or programming by example, requires synthesizing functions from input-output examples that generalize to unseen inputs. While large language model agents have shown promise in programming tasks guided by natural…

Programming Languages · Computer Science 2025-08-11 Anjiang Wei , Tarun Suresh , Jiannan Cao , Naveen Kannan , Yuheng Wu , Kai Yan , Thiago S. F. X. Teixeira , Ke Wang , Alex Aiken

Alignment research focuses on making individual AI systems reliable. Human institutions achieve reliable collective behaviour differently: they mitigate the risk posed by misaligned individuals through organisational structure. Multi-agent…

Artificial Intelligence · Computer Science 2026-02-17 William Waites

Reinforcement learning has empowered large language models to act as intelligent agents, yet training them for long-horizon tasks remains challenging due to the scarcity of high-quality trajectories, especially under limited resources.…

Machine Learning · Computer Science 2026-01-29 Jinyang Wu , Shuo Yang , Changpeng Yang , Yuhao Shen , Shuai Zhang , Zhengqi Wen , Jianhua Tao

We present \textbf{Deep Researcher Agent}, an open-source framework that enables large language model (LLM) agents to autonomously conduct deep learning experiments around the clock. Unlike existing AI research assistants that focus on…

Artificial Intelligence · Computer Science 2026-04-08 Xiangyue Zhang