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Related papers: Accelerating Scientific Discovery with Autonomous …

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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

Multi-agent systems powered by large language models have demonstrated remarkable capabilities across diverse domains, yet existing automated design approaches seek monolithic solutions that fail to adapt resource allocation based on query…

Artificial Intelligence · Computer Science 2025-10-06 Bo Ma , Hang Li , ZeHua Hu , XiaoFan Gui , LuYao Liu , Simon Liu

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast…

Artificial Intelligence · Computer Science 2024-09-10 Alireza Ghafarollahi , Markus J. Buehler

Researchers are investing substantial effort in developing powerful general-purpose agents, wherein Foundation Models are used as modules within agentic systems (e.g. Chain-of-Thought, Self-Reflection, Toolformer). However, the history of…

Artificial Intelligence · Computer Science 2025-03-04 Shengran Hu , Cong Lu , Jeff Clune

Given the remarkable performance of Large Language Models (LLMs), an important question arises: Can LLMs conduct human-like scientific research and discover new knowledge, and act as an AI scientist? Scientific discovery is an iterative…

Machine Learning · Computer Science 2025-02-24 Tingting Chen , Srinivas Anumasa , Beibei Lin , Vedant Shah , Anirudh Goyal , Dianbo Liu

The advancements of large language models (LLMs) have piqued growing interest in developing LLM-based language agents to automate scientific discovery end-to-end, which has sparked both excitement and skepticism about their true…

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

In this white paper, we present AlphaEvolve, an evolutionary coding agent that substantially enhances capabilities of state-of-the-art LLMs on highly challenging tasks such as tackling open scientific problems or optimizing critical pieces…

Today's AI systems have human-designed, fixed architectures and cannot autonomously and continuously improve themselves. The advance of AI could itself be automated. If done safely, that would accelerate AI development and allow us to reap…

Artificial Intelligence · Computer Science 2026-03-16 Jenny Zhang , Shengran Hu , Cong Lu , Robert Lange , Jeff Clune

Artificial intelligence systems for scientific discovery have demonstrated remarkable potential, yet existing approaches remain largely proprietary and operate in batch-processing modes requiring hours per research cycle, precluding…

Artificial Intelligence · Computer Science 2026-01-28 Lukas Weidener , Marko Brkić , Mihailo Jovanović , Ritvik Singh , Chiara Baccin , Emre Ulgac , Alex Dobrin , Aakaash Meduri

Scientific discovery is poised for rapid advancement through advanced robotics and artificial intelligence. Current scientific practices face substantial limitations as manual experimentation remains time-consuming and resource-intensive,…

Computation and Language · Computer Science 2025-04-04 Pengsong Zhang , Heng Zhang , Huazhe Xu , Renjun Xu , Zhenting Wang , Cong Wang , Animesh Garg , Zhibin Li , Arash Ajoudani , Xinyu Liu

Large Language Model (LLM)-based agents increasingly interact, collaborate, and delegate tasks to one another autonomously with minimal human interaction. Industry guidelines for agentic system governance emphasize the need for users to…

Cryptography and Security · Computer Science 2025-09-01 Georgios Syros , Anshuman Suri , Jacob Ginesin , Cristina Nita-Rotaru , Alina Oprea

Agentic search enables LLMs to solve complex multi-hop questions through iterative reasoning and external search. Despite the effectiveness, these systems often suffer from a critical limitation in practice: agents fail to recognize their…

Artificial Intelligence · Computer Science 2026-05-29 Yunbo Tang , Chengyi Yang , Shiyu Liu , Zhishang Xiang , Zerui Chen , Qinggang Zhang , Jinsong Su

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…

Biological network alignment is currently in a state of disarray, with more than two dozen network alignment tools having been introduced in the past decade, with no clear winner, and other new tools being published almost quarterly. Part…

Molecular Networks · Quantitative Biology 2017-09-06 Dillon P. Kanne , Wayne B. Hayes

As more and more AI agents are used in practice, it is time to think about how to make these agents fully autonomous so that they can (1) learn by themselves continually in a self-motivated and self-initiated manner rather than being…

Artificial Intelligence · Computer Science 2023-04-21 Bing Liu , Sahisnu Mazumder , Eric Robertson , Scott Grigsby

Drug discovery frequently loses momentum when data, expertise, and tools are scattered, slowing design cycles. To shorten this loop we built a hierarchical, tool using agent framework that automates molecular optimisation. A Principal…

Machine Learning · Computer Science 2025-08-06 Atabey Ünlü , Phil Rohr , Ahmet Celebi

With recent advances in frontier multimodal large language models (MLLMs) for data understanding and visual reasoning, the role of LLMs has evolved from passive LLM-as-an-interface to proactive LLM-as-a-judge, enabling deeper integration…

Graphics · Computer Science 2026-04-07 Jianxin Sun , David Lenz , Tom Peterka , Hongfeng Yu

Large Language Model (LLM) based agents are powerful yet fundamentally static after deployment, lacking the ability to autonomously expand capabilities, generate new tools, or evolve their reasoning. This work introduces a hierarchical…

Computation and Language · Computer Science 2026-01-21 Indrajit Kar , Sammy Zonunpuia , Zonunfeli Ralte

Web agents, which couple language models with browsing and tool-use capabilities, show promise as open web assistants. Yet progress is increasingly limited by the lack of scalable, process-level supervision. Existing benchmarks are largely…

Artificial Intelligence · Computer Science 2026-05-29 Tenghao Huang , Kung-Hsiang Huang , Prafulla Kumar Choubey , Yilun Zhou , Muhao Chen , Jonathan May , Chien-Sheng Wu