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Agentic discovery has shown that LLM-driven search can find novel algorithms, designs, and code under benchmark conditions. Translating the paradigm to multi-system data backends surfaces a harder problem: the search space is heterogeneous,…

Artificial Intelligence · Computer Science 2026-05-27 Shanshan Ye , Duo Lu

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

Distributed scientific workflows increasingly span heterogeneous compute clusters, edge resources, and geo-distributed data repositories. In these environments, a centralized orchestrator is an architectural bottleneck -- introducing a…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-03-23 Komal Thareja , Krishnan Raghavan , Anirban Mandal , Ewa Deelman

AI agents are rapidly expanding in both capability and population: they now write code, operate computers across platforms, manage cloud infrastructure, and make purchasing decisions, while open-source frameworks such as OpenClaw are…

Computers and Society · Computer Science 2026-03-31 Xiaohang Nie , Zihan Guo , Kezhuo Yang , Zhichong Zheng , Bochen Ge , Shuai Pan , Zeyi Chen , Youling Xiang , Yu Zhang , Weiwen Liu , Yuanjian Zhou , Weinan Zhang

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

This paper introduces Investigate-Consolidate-Exploit (ICE), a novel strategy for enhancing the adaptability and flexibility of AI agents through inter-task self-evolution. Unlike existing methods focused on intra-task learning, ICE…

Computation and Language · Computer Science 2024-01-26 Cheng Qian , Shihao Liang , Yujia Qin , Yining Ye , Xin Cong , Yankai Lin , Yesai Wu , Zhiyuan Liu , Maosong Sun

Multi-agent large language model frameworks are promising for complex multi step reasoning, yet existing systems remain weak for scientific and knowledge intensive domains due to static prompts and agent roles, rigid workflows, and…

Artificial Intelligence · Computer Science 2026-03-04 Yichao Feng , Haoran Luo , Zhenghong Lin , Yiqun Sun , Pengfei Wei , Lawrence B. Hsieh , Anh Tuan Luu

The transition from optical identification of 2D quantum materials to practical device fabrication requires dynamic reasoning beyond the detection accuracy. While recent domain-specific Multimodal Large Language Models (MLLMs) successfully…

Computer Vision and Pattern Recognition · Computer Science 2026-03-19 Sankalp Pandey , Xuan-Bac Nguyen , Hoang-Quan Nguyen , Tim Faltermeier , Nicholas Borys , Hugh Churchill , Khoa Luu

Building and deploying machine learning solutions in healthcare remains expensive and labor-intensive due to fragmented preprocessing workflows, model compatibility issues, and stringent data privacy constraints. In this work, we introduce…

Artificial Intelligence · Computer Science 2025-07-25 Soorya Ram Shimgekar , Shayan Vassef , Abhay Goyal , Navin Kumar , Koustuv Saha

Scientific publication compresses a branching, iterative research process into a linear narrative, discarding the majority of what was discovered along the way. This compilation imposes two structural costs: a Storytelling Tax, where failed…

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 the rapid development of Large Language Models (LLMs), AI agents have demonstrated increasing proficiency in scientific tasks, ranging from hypothesis generation and experimental design to manuscript writing. Such agent systems are…

Autonomous experiments (AEs) are transforming how scientific research is conducted by integrating artificial intelligence with automated experimental platforms. Current AEs primarily focus on the optimization of a predefined target; while…

Machine Learning · Computer Science 2025-08-29 Ralph Bulanadi , Jawad Chowdhury , Funakubo Hiroshi , Maxim Ziatdinov , Rama Vasudevan , Arpan Biswas , Yongtao Liu

Current embodied intelligent systems still face a substantial gap between high-level reasoning and low-level physical execution in open-world environments. Although Vision-Language-Action (VLA) models provide strong perception and intuitive…

Computer Vision and Pattern Recognition · Computer Science 2026-04-20 Dongjie Huo , Haoyun Liu , Guoqing Liu , Dekang Qi , Zhiming Sun , Maoguo Gao , Jianxin He , Yandan Yang , Xinyuan Chang , Feng Xiong , Xing Wei , Zhiheng Ma , Mu Xu

Recent advancements in Large Language Models (LLMs) and related technologies such as Retrieval-Augmented Generation (RAG) and Diagram of Thought (DoT) have enabled the creation of autonomous intelligent systems capable of performing cluster…

Artificial Intelligence · Computer Science 2024-11-11 Honghao Shi , Longkai Cheng , Wenli Wu , Yuhang Wang , Xuan Liu , Shaokai Nie , Weixv Wang , Xuebin Min , Chunlei Men , Yonghua Lin

Autonomous AI is no longer a hard-to-reach concept, it enables the agents to move beyond executing tasks to independently addressing complex problems, adapting to change while handling the uncertainty of the environment. However, what makes…

Neurons and Cognition · Quantitative Biology 2025-05-12 Zinan Liu , Haoran Li , Jingyi Lu , Gaoyuan Ma , Xu Hong , Giovanni Iacca , Arvind Kumar , Shaojun Tang , Lin Wang

Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials…

Artificial Intelligence · Computer Science 2026-02-10 Isabella A. Stewart , Tarjei Paule Hage , Yu-Chuan Hsu , Markus J. Buehler

Human-AI scientific collaboration has evolved from tool-user relationships into co-evolutionary partnerships. When AlphaFold improved protein structure prediction, researchers engaged with an epistemic partner that transformed their…

Human-Computer Interaction · Computer Science 2025-10-13 Xule Lin

We introduce a multicrossmodal LLM-agent framework motivated by the growing volume and diversity of materials-science data ranging from high-resolution microscopy and dynamic simulation videos to tabular experiment logs and sprawling…

Materials Science · Physics 2025-05-22 Adib Bazgir , Rama chandra Praneeth Madugula , Yuwen Zhang

The rapid advancement of artificial intelligence (AI) has demonstrated substantial potential in chemical engineering, yet existing AI systems remain limited in interdisciplinary collaboration and exploration of uncharted problems. To…

Artificial Intelligence · Computer Science 2025-10-03 Zekun Jiang , Chunming Xu , Tianhang Zhou
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