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Related papers: Accelerating Scientific Discovery with Autonomous …

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Large language models (LLMs) are revolutionizing self driving laboratories (SDLs) for materials research, promising unprecedented acceleration of scientific discovery. However, current SDL implementations rely on rigid protocols that fail…

Artificial intelligence research increasingly depends on prolonged cycles of reproduction, debugging, and iterative refinement to achieve State-Of-The-Art (SOTA) performance, creating a growing need for systems that can accelerate the full…

Autonomous materials research systems allow scientists to fail smarter, learn faster, and spend less resources in their studies. As these systems grow in number, capability, and complexity, a new challenge arises - how will they work…

Multiagent Systems · Computer Science 2023-03-21 A. Gilad Kusne , Austin McDannald

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

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and multimodal parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of…

Machine Learning · Computer Science 2024-09-20 Arpan Biswas , Rama Vasudevan , Rohit Pant , Ichiro Takeuchi , Hiroshi Funakubo , Yongtao Liu

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Artificial Intelligence · Computer Science 2025-12-23 Zeyu Xia , Jinzhe Ma , Congjie Zheng , Shufei Zhang , Yuqiang Li , Hang Su , P. Hu , Changshui Zhang , Xingao Gong , Wanli Ouyang , Lei Bai , Dongzhan Zhou , Mao Su

Recent advancements in automatic code generation using large language model (LLM) agent have brought us closer to the future of automated software development. However, existing single-agent approaches face limitations in generating and…

Software Engineering · Computer Science 2024-04-04 Yoichi Ishibashi , Yoshimasa Nishimura

Today's scientific challenges, from climate modeling to Inertial Confinement Fusion design to novel material design, require exploring huge design spaces. In order to enable high-impact scientific discovery, we need to scale up our ability…

Large Language Model (LLM)-based multi-agent systems (MAS) demonstrate remarkable potential for scientific discovery. Existing approaches, however, often automate scientific discovery using predefined workflows that lack rationality…

Machine Learning · Computer Science 2026-02-10 Yingming Pu , Tao Lin , Hongyu Chen

Recent advances in artificial intelligence (AI) agents are pushing AI beyond tools toward autonomous scientific discovery. We discuss two complementary agentic systems for cosmology: \texttt{CMBEvolve}, which targets tasks with explicit…

Instrumentation and Methods for Astrophysics · Physics 2026-05-15 Licong Xu , Thomas Borrett

Self-improving AI systems aim to reduce reliance on human engineering by learning to improve their own learning and problem-solving processes. Existing approaches to self-improvement rely on fixed, handcrafted meta-level mechanisms,…

Artificial Intelligence · Computer Science 2026-03-23 Jenny Zhang , Bingchen Zhao , Wannan Yang , Jakob Foerster , Jeff Clune , Minqi Jiang , Sam Devlin , Tatiana Shavrina

Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a…

Artificial Intelligence · Computer Science 2026-02-04 Zhen Wang , Fan Bai , Zhongyan Luo , Jinyan Su , Kaiser Sun , Xinle Yu , Jieyuan Liu , Kun Zhou , Claire Cardie , Mark Dredze , Eric P. Xing , Zhiting Hu

Retrieval augmented generation (RAG) reduces hallucinations and factual errors in large language models (LLMs) by conditioning generation on retrieved external knowledge. Recent search agents further cast RAG as an autonomous, multi-turn…

Computation and Language · Computer Science 2026-03-05 Jian Li , Yizhang Jin , Dongqi Liu , Hang Ding , Jiafu Wu , Dongsheng Chen , Yunhang Shen , Yulei Qin , Ying Tai , Chengjie Wang , Xiaotong Yuan , Yabiao Wang

Large language models (LLMs) have moved far beyond their initial form as simple chatbots, now carrying out complex reasoning, planning, writing, coding, and research tasks. These skills overlap significantly with those that human scientists…

The automation of chemical research through self-driving laboratories (SDLs) promises to accelerate scientific discovery, yet the reliability and granular performance of the underlying AI agents remain critical, under-examined challenges.…

Artificial Intelligence · Computer Science 2025-10-01 Gihan Panapitiya , Emily Saldanha , Heather Job , Olivia Hess

With software maintenance accounting for 50% of the cost of developing software, enhancing code quality and reliability has become more critical than ever. In response to this challenge, this doctoral research proposal aims to explore…

Software Engineering · Computer Science 2024-06-25 Fernando Vallecillos Ruiz

We present a multi-agent system for automation of scientific research tasks, cmbagent (https://github.com/CMBAgents/cmbagent). The system is formed by about 30 Large Language Model (LLM) agents and implements a Planning & Control strategy…

Large Language Models (LLMs) have advanced artificial intelligence by enabling human-like text generation and natural language understanding. However, their reliance on static training data limits their ability to respond to dynamic,…

Artificial Intelligence · Computer Science 2026-04-02 Aditi Singh , Abul Ehtesham , Saket Kumar , Tala Talaei Khoei , Athanasios V. Vasilakos

Recent progress in Large Language Models (LLMs) has drawn attention to their potential for accelerating drug discovery. However, a central problem remains: translating theoretical ideas into robust implementations in the highly specialized…

Machine Learning · Computer Science 2025-03-06 Sizhe Liu , Yizhou Lu , Siyu Chen , Xiyang Hu , Jieyu Zhao , Yingzhou Lu , Yue Zhao

For groups of autonomous agents to achieve a particular goal, they must engage in coordination and long-horizon reasoning. However, designing reward functions to elicit such behavior is challenging. In this paper, we study how…

Machine Learning · Computer Science 2025-09-16 Chirayu Nimonkar , Shlok Shah , Catherine Ji , Benjamin Eysenbach