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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

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

Scientific research is being reshaped by AI systems that move beyond isolated assistance toward longer-horizon workflows spanning literature grounding, hypothesis generation, experimentation, validation, reporting, and revision. This shift…

Despite long-standing efforts in accelerating scientific discovery with AI, building AI co-scientists remains challenging due to limited high-quality data for training and evaluation. To tackle this data scarcity issue, we present AutoSDT,…

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

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

Autonomous science agents built on large language models (LLMs) are increasingly used to generate hypotheses, design experiments, and produce reports. However, prior work mainly targets open-ended scientific problems with subjective outputs…

Computation and Language · Computer Science 2026-03-24 Tianshu Zhang , Huan Sun

Neuroscience data are highly fragmented across labs, formats, and experimental paradigms, and reuse often requires substantial manual effort. A persistent roadblock to data reuse and integration is the need to decipher bespoke and diverse…

Machine Learning · Computer Science 2026-05-15 Ling-Qi Zhang , Kristin Branson

Scientific Machine Learning (SciML) integrates data-driven inference with physical modeling to solve complex problems in science and engineering. However, the design of SciML architectures, loss formulations, and training strategies remains…

Artificial Intelligence · Computer Science 2026-02-17 Qile Jiang , George Karniadakis

Data preparation, which aims to transform heterogeneous and noisy raw tables into analysis-ready data, remains a major bottleneck in data science. Recent approaches leverage large language models (LLMs) to automate data preparation from…

Databases · Computer Science 2026-02-10 Meihao Fan , Ju Fan , Yuxin Zhang , Shaolei Zhang , Xiaoyong Du , Jie Song , Peng Li , Fuxin Jiang , Tieying Zhang , Jianjun Chen

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…

Scientific discovery is a complex cognitive process that has driven human knowledge and technological progress for centuries. While artificial intelligence (AI) has made significant advances in automating aspects of scientific reasoning,…

Machine Learning · Computer Science 2024-12-24 Chandan K Reddy , Parshin Shojaee

Agentic systems, in which diverse agents cooperate to tackle challenging problems, are exploding in popularity in the AI community. However, existing agentic frameworks take a relatively narrow view of agents, apply a centralized model, and…

Multiagent Systems · Computer Science 2026-01-30 Alok Kamatar , J. Gregory Pauloski , Yadu Babuji , Ryan Chard , Mansi Sakarvadia , Daniel Babnigg , Kyle Chard , Ian Foster

Artificial intelligence has demonstrated remarkable capability in predicting scientific properties, yet scientific discovery remains an inherently physical, long-horizon pursuit governed by experimental cycles. Most current computational…

Artificial Intelligence · Computer Science 2026-03-23 Xiang Zhuang , Chenyi Zhou , Kehua Feng , Zhihui Zhu , Yunfan Gao , Yijie Zhong , Yichi Zhang , Junjie Huang , Keyan Ding , Lei Bai , Haofen Wang , Qiang Zhang , Huajun Chen

Mobile agentic AI is extending autonomous capabilities to resource-constrained platforms such as edge robots and unmanned aerial vehicles (UAVs), where strict size, weight, power, and cost (SWAP-C) constraints and intermittent wireless…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-03-09 Guangyuan Liu , Changyuan Zhao , Yinqiu Liu , Dusit Niyato , Biplab Sikdar

While AI innovation accelerates rapidly, the intellectual process behind breakthroughs -- how researchers identify gaps, synthesize prior work, and generate insights -- remains poorly understood. The lack of structured data on scientific…

Artificial Intelligence · Computer Science 2026-01-09 Jiachen Liu , Maestro Harmon , Zechen Zhang

Self-driving laboratories (SDLs) close the loop between experiment design, automated execution, and data-driven decision making, and they provide a demanding testbed for agentic AI under expensive actions, noisy and delayed feedback, strict…

Artificial Intelligence · Computer Science 2026-01-27 Xuanzhou Chen , Audrey Wang , Stanley Yin , Hanyang Jiang , Dong Zhang

Artificial intelligence is undergoing a profound transition from a computational instrument to an autonomous originator of scientific knowledge. This emerging paradigm, the AI scientist, is architected to emulate the complete scientific…

Artificial Intelligence · Computer Science 2026-01-21 Guiyao Tie , Pan Zhou , Lichao Sun

With the advent of large multimodal language models, science is now at a threshold of an AI-based technological transformation. An emerging ecosystem of models and tools aims to support researchers throughout the scientific lifecycle,…

Automated scientific discovery with large language models is transforming the research lifecycle from ideation to experimentation, yet existing agents struggle to autonomously process raw data collected from scientific experiments. We…

Artificial Intelligence · Computer Science 2026-04-29 Ke Lin , Yilin Lu , Shreyas Bhat , Xuehang Guo , Junier Oliva , Qingyun Wang