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Scientific research proceeds through iterative cycles of hypothesis generation, experiment design, execution, and revision. AI agents can automate parts of this process, but existing approaches typically follow a single research trajectory…

Artificial Intelligence · Computer Science 2026-05-28 Shanghua Gao , Ada Fang , Marinka Zitnik

Autonomous scientific research is significantly advanced thanks to the development of AI agents. One key step in this process is finding the right scientific literature, whether to explore existing knowledge for a research problem, or to…

Proteins are dynamic molecular machines whose biological functions, spanning enzymatic catalysis, signal transduction, and structural adaptation, are intrinsically linked to their motions. Designing proteins with targeted dynamic…

Biomolecules · Quantitative Biology 2025-02-17 Bo Ni , Markus J. Buehler

Autonomous scientific research, capable of independently conducting complex experiments and serving non-specialists, represents a long-held aspiration. Achieving it requires a fundamental paradigm shift driven by artificial intelligence…

Artificial Intelligence · Computer Science 2025-07-04 Mingyu Wu , Zhaoguo Wang , Jiabin Wang , Zhiyuan Dong , Jingkai Yang , Qingting Li , Tianyu Huang , Lei Zhao , Mingqiang Li , Fei Wang , Chunhai Fan , Haibo 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

Advances in artificial intelligence (AI) promise autonomous discovery, yet most systems still resurface knowledge latent in their training data. We present Sparks, a multi-modal multi-agent AI model that executes the entire discovery cycle…

Artificial Intelligence · Computer Science 2025-04-29 Alireza Ghafarollahi , Markus J. Buehler

We envision "AI scientists" as systems capable of skeptical learning and reasoning that empower biomedical research through collaborative agents that integrate AI models and biomedical tools with experimental platforms. Rather than taking…

Molecular self-organization driven by concerted many-body interactions produces the ordered structures that define both inanimate and living matter. Understanding the physical mechanisms that govern the formation of molecular complexes and…

Chemical Physics · Physics 2023-07-21 Hendrik Jung , Roberto Covino , A Arjun , Peter G. Bolhuis , Gerhard Hummer

Plant phenotyping increasingly relies on (semi-)automated image-based analysis workflows to improve its accuracy and scalability. However, many existing solutions remain overly complex, difficult to reimplement and maintain, and pose high…

Automating science laboratories enables faster, safer, more accurate, and more reproducible execution of protocols, accelerating the discovery and testing of new materials, drugs, and more. However, setting up and running autonomous labs…

Artificial Intelligence · Computer Science 2026-05-19 Angelos Angelopoulos , James F. Cahoon , Ron Alterovitz

The rise of powerful large language models (LLMs) has spurred a new trend in building LLM-based autonomous agents for solving complex tasks, especially multi-agent systems. Despite the remarkable progress, we notice that existing works are…

Artificial Intelligence · Computer Science 2025-03-11 Siyu Yuan , Kaitao Song , Jiangjie Chen , Xu Tan , Dongsheng Li , Deqing Yang

This technical brief introduces Deep Agent, an advanced autonomous AI system designed to manage complex multi-phase tasks through a novel hierarchical task management architecture. The system's foundation is built on our Hierarchical Task…

Artificial Intelligence · Computer Science 2025-02-12 Amy Yu , Erik Lebedev , Lincoln Everett , Xiaoxin Chen , Terry Chen

Autonomous agents powered by large language models (LLMs) have the potential to significantly enhance human productivity by reasoning, using tools, and executing complex tasks in diverse environments. However, current approaches to…

Recent advances in deep-research systems have demonstrated the potential for AI agents to autonomously discover and synthesize knowledge from external sources. In this paper, we introduce WebResearcher, a novel framework for building such…

The integration of Agentic AI into scientific discovery marks a new frontier in research automation. These AI systems, capable of reasoning, planning, and autonomous decision-making, are transforming how scientists perform literature…

Computation and Language · Computer Science 2025-03-13 Mourad Gridach , Jay Nanavati , Khaldoun Zine El Abidine , Lenon Mendes , Christina Mack

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

Self-driving labs are transforming drug discovery by enabling automated, AI-guided experimentation, but they face challenges in orchestrating complex workflows, integrating diverse instruments and AI models, and managing data efficiently.…

Software Engineering · Computer Science 2025-04-02 Yao Fehlis , Paul Mandel , Charles Crain , Betty Liu , David Fuller

The rapid growth of AI agent ecosystems is transforming how complex tasks are delegated and executed, creating a new challenge of identifying suitable agents for a given task. Unlike traditional tools, agent capabilities are often…

Artificial Intelligence · Computer Science 2026-04-27 Bin Wu , Arastun Mammadli , Xiaoyu Zhang , Emine Yilmaz

The global demand for sustainable protein sources has accelerated the need for intelligent tools that can rapidly process and synthesise domain-specific scientific knowledge. In this study, we present a proof-of-concept multi-agent…

Artificial Intelligence · Computer Science 2025-06-26 Alexander D. Kalian , Jaewook Lee , Stefan P. Johannesson , Lennart Otte , Christer Hogstrand , Miao Guo

Scientific progress in Earth science depends on integrating data across the planet's interconnected spheres. However, the accelerating volume and fragmentation of multi-sphere knowledge and data have surpassed human analytical capacity.…