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Large Language Model (LLM)-based search agents have shown remarkable capabilities in solving complex tasks by dynamically decomposing problems and addressing them through interleaved reasoning and retrieval. However, this interleaved…

Artificial Intelligence · Computer Science 2025-05-20 Tiannuo Yang , Zebin Yao , Bowen Jin , Lixiao Cui , Yusen Li , Gang Wang , Xiaoguang Liu

The promise of autonomous scientific discovery (ASD) hinges not only on answering questions, but also on knowing which questions to ask. Most recent works in ASD explore the use of large language models (LLMs) in goal-driven settings,…

Long-term memory is essential for LLM agents that operate across multiple sessions, yet existing memory systems treat retrieval infrastructure as fixed: stored content evolves while scoring functions, fusion strategies, and…

Machine Learning · Computer Science 2026-05-15 Jiaqi Liu , Xinyu Ye , Peng Xia , Zeyu Zheng , Cihang Xie , Mingyu Ding , Huaxiu Yao

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback…

Machine Learning · Computer Science 2024-05-17 Pingchuan Ma , Tsun-Hsuan Wang , Minghao Guo , Zhiqing Sun , Joshua B. Tenenbaum , Daniela Rus , Chuang Gan , Wojciech Matusik

Progress in scientific discovery is rarely the result of a single "Eureka" moment, but is rather the product of hundreds of scientists incrementally working together toward a common goal. While existing agent workflows are capable of…

Artificial Intelligence · Computer Science 2025-03-25 Samuel Schmidgall , Michael Moor

Making deep learning recommendation model (DLRM) training and inference fast and efficient is important. However, this presents three key system challenges - model architecture diversity, kernel primitive diversity, and hardware generation…

Evolutionary algorithms excel in solving complex optimization problems, especially those with multiple objectives. However, their stochastic nature can sometimes hinder rapid convergence to the global optima, particularly in scenarios…

Neural and Evolutionary Computing · Computer Science 2024-05-10 Zeyi Wang , Songbai Liu , Jianyong Chen , Kay Chen Tan

Designing effective reward functions is crucial to training reinforcement learning (RL) algorithms. However, this design is non-trivial, even for domain experts, due to the subjective nature of certain tasks that are hard to quantify…

Neural and Evolutionary Computing · Computer Science 2025-05-26 Rishi Hazra , Alkis Sygkounas , Andreas Persson , Amy Loutfi , Pedro Zuidberg Dos Martires

While large language model (LLM) agents have demonstrated impressive problem-solving capabilities, they typically operate as static systems, lacking the ability to evolve through lifelong interaction. Existing attempts to bridge this gap…

Machine Learning · Computer Science 2026-02-03 Hongzhuo Yu , Fei Zhu , Guo-Sen Xie , Ling Shao

This paper introduces the first \emph{self-evolving} logic synthesis framework, which leverages Large Language Model (LLM) agents to autonomously improve the source code of \textsc{ABC}, the widely adopted logic synthesis system. Our…

Hardware Architecture · Computer Science 2026-04-17 Cunxi Yu , Haoxing Ren

Autonomous science agents built on large language models (LLMs) are increasingly used to generate hypotheses, design experiments, and produce reports. However, prior work mainly targets open-ended scientific problems with subjective outputs…

Computation and Language · Computer Science 2026-03-24 Tianshu Zhang , Huan Sun

Frontier scientific reasoning is rapidly emerging as a key foundation for advancing AI agents in automated scientific discovery. Deep research agents offer a promising approach to this challenge. These models develop robust problem-solving…

Artificial Intelligence · Computer Science 2026-05-27 Tianshi Zheng , Rui Wang , Xiyun Li , Kelvin Kiu Wai Tam , Newt Nguyen Kim Hue Nam , Wei Fan , Yangqiu Song , Tianqing Fang

Pre-trained large language models (LLMs) exhibit powerful capabilities for generating natural text. Evolutionary algorithms (EAs) can discover diverse solutions to complex real-world problems. Motivated by the common collective and…

Neural and Evolutionary Computing · Computer Science 2025-03-10 Chao Wang , Jiaxuan Zhao , Licheng Jiao , Lingling Li , Fang Liu , Shuyuan Yang

With the rapid growth of scientific literature, scientific question answering (SciQA) has become increasingly critical for exploring and utilizing scientific knowledge. Retrieval-Augmented Generation (RAG) enhances LLMs by incorporating…

Computation and Language · Computer Science 2026-01-26 Haotian Chen , Qingqing Long , Siyu Pu , Xiao Luo , Wei Ju , Meng Xiao , Yuanchun Zhou , Jianghua Zhao , Xuezhi Wang

Large language model (LLM)-based systems are increasingly deployed to conduct scientific research autonomously, yet whether their reasoning adheres to the epistemic norms that make scientific inquiry self-correcting is poorly understood.…

Large language models (LLMs) integrated with autonomous agents hold significant potential for advancing scientific discovery through automated reasoning and task execution. However, applying LLM agents to drug discovery is still constrained…

Artificial Intelligence · Computer Science 2025-07-29 Kun Li , Zhennan Wu , Shoupeng Wang , Jia Wu , Shirui Pan , Wenbin Hu

Autonomous agents can adapt their behaviour to changing environments, but remain bound to requirements, goals, and capabilities fixed at design time, preventing genuine software evolution. This paper introduces self-evolving software…

Software Engineering · Computer Science 2026-05-01 Marco Robol , Paolo Giorgini

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

Discovering improved policy optimization algorithms for language models remains a costly manual process requiring repeated mechanism-level modification and validation. Unlike simple combinatorial code search, this problem requires searching…

Computation and Language · Computer Science 2026-03-26 Sirui Xia , Yikai Zhang , Aili Chen , Siye Wu , Siyu Yuan , Yanghua Xiao

The increasing adoption of Large Language Models (LLMs) has enabled AI scientists to perform complex end-to-end scientific discovery tasks requiring coordination of specialized roles, including idea generation and experimental execution.…

Computation and Language · Computer Science 2026-03-10 Yougang Lyu , Xi Zhang , Xinhao Yi , Yuyue Zhao , Shuyu Guo , Wenxiang Hu , Jan Piotrowski , Jakub Kaliski , Jacopo Urbani , Zaiqiao Meng , Lun Zhou , Xiaohui Yan
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