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Recent advances in agentic AI have enabled increasingly autonomous workflows, but existing systems still face substantial challenges in achieving reliable deployment in real-world scientific research. In this work, we present a safe,…

Artificial Intelligence · Computer Science 2026-04-16 Qibin Liu , Julia Gonski

Building on the conceptual framework presented in our previous work on agentic AI for pharmaceutical research, this paper provides a comprehensive technical analysis of Tippy's multi-agent system implementation for drug discovery laboratory…

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a…

Understanding how two radiology image sets differ is critical for generating clinical insights and for interpreting medical AI systems. We introduce RadDiff, a multimodal agentic system that performs radiologist-style comparative reasoning…

Computer Vision and Pattern Recognition · Computer Science 2026-01-08 Xiaoxian Shen , Yuhui Zhang , Sahithi Ankireddy , Xiaohan Wang , Maya Varma , Henry Guo , Curtis Langlotz , Serena Yeung-Levy

Drug discovery is adapting to novel technologies such as data science, informatics, and artificial intelligence (AI) to accelerate effective treatment development while reducing costs and animal experiments. AI is transforming drug…

Artificial Intelligence · Computer Science 2023-07-14 Catrin Hasselgren , Tudor I. Oprea

Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set of software packages. Herein, FermiLink, a unified and…

This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this second part, we reflect on a selection of exemplary studies. It is increasingly important to articulate what…

Quantitative Methods · Quantitative Biology 2020-04-01 Connor W. Coley , Natalie S. Eyke , Klavs F. Jensen

We describe a framework of hybrid cognition by formulating a hybrid cognitive agent that performs hierarchical active inference across a human and a machine part. We suggest that, in addition to enhancing human cognitive functions with an…

Artificial Intelligence · Computer Science 2018-10-08 André Ofner , Sebastian Stober

Autonomous scientific discovery with large language model (LLM)-based agents has recently made substantial progress, demonstrating the ability to automate end-to-end research workflows. However, existing systems largely rely on…

Computational Engineering, Finance, and Science · Computer Science 2026-01-29 Tengyue Xu , Zhuoyang Qian , Gaoge Liu , Li Ling , Zhentao Zhang , Biao Wu , Shuo Zhang , Ke Lu , Wei Shi , Ziqi Wang , Zheng Feng , Yan Luo , Shu Xu , Yongjin Chen , Zhibo Feng , Zhuo Chen , Bruce Yuan , Harry Wang , Kris Chen

We introduce Orion, a visual agent that integrates vision-based reasoning with tool-augmented execution to achieve powerful, precise, multi-step visual intelligence across images, video, and documents. Unlike traditional vision-language…

Computer Vision and Pattern Recognition · Computer Science 2025-11-21 N Dinesh Reddy , Dylan Snyder , Lona Kiragu , Mirajul Mohin , Shahrear Bin Amin , Sudeep Pillai

Deep Research agents are rapidly emerging as primary consumers of modern retrieval systems. Unlike human users who issue and refine queries without documenting their intermediate thought processes, Deep Research agents generate explicit…

Computation and Language · Computer Science 2026-03-10 Zijian Chen , Xueguang Ma , Shengyao Zhuang , Jimmy Lin , Akari Asai , Victor Zhong

Artificial intelligence (AI) models trained on published scientific findings have been used to invent valuable materials and targeted therapies, but they typically ignore the human scientists who continually alter the landscape of…

Artificial Intelligence · Computer Science 2023-06-05 Jamshid Sourati , James Evans

We present the AI Cosmologist, an agentic system designed to automate cosmological/astronomical data analysis and machine learning research workflows. This implements a complete pipeline from idea generation to experimental evaluation and…

Instrumentation and Methods for Astrophysics · Physics 2025-04-07 Adam Moss

Computational drug repurposing for rare diseases is especially challenging when no prior associations exist between drugs and target diseases. Therefore, knowledge graph completion and message-passing GNNs have little reliable signal to…

Artificial Intelligence · Computer Science 2025-10-17 Lang Qin , Zijian Gan , Xu Cao , Pengcheng Jiang , Yankai Jiang , Jiawei Han , Kaishun Wu , Jintai Chen

Objective: Until now, traditional invasive approaches have been the only means being leveraged to diagnose spinal disorders. Traditional manual diagnostics require a high workload, and diagnostic errors are likely to occur due to the…

Artificial Intelligence · Computer Science 2023-02-08 Seyed Mohammad Sadegh Dashti , Seyedeh Fatemeh Dashti

Automated reasoning is a key technology in the young but rapidly growing field of Explainable Artificial Intelligence (XAI). Explanability helps build trust in artificial intelligence systems beyond their mere predictive accuracy and…

Artificial Intelligence · Computer Science 2026-03-20 Ashlin Iser

The rapid advancements in Generative AI and Large Language Models promise to transform the way research is conducted, potentially offering unprecedented opportunities to augment scholarly workflows. However, effectively integrating AI into…

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

We envision the Full-Body AI Agent as a comprehensive AI system designed to simulate, analyze, and optimize the dynamic processes of the human body across multiple biological levels. By integrating computational models, machine learning…

Tissues and Organs · Quantitative Biology 2025-08-28 Aoqi Wang , Jiajia Liu , Jianguo Wen , Yangyang Luo , Zhiwei Fan , Liren Yang , Xi Hu , Ruihan Luo , Yankai Yu , Sophia Li , Weiling Zhao , Xiaobo Zhou

Aims: Our Gulf War Illness (GWI) study conducts combinatorial screening of many interactive neural and humoral biomarkers in order to establish predictive, diagnostic, and therapeutic targets. We encounter obstacles at every stage of the…

Computers and Society · Computer Science 2021-02-19 Dimitris Floros , Mulugu V. Brahmajothi , Alexandros-Stavros Iliopoulos , Nikos Pitsianis , Xiaobai Sun