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Scientific discovery increasingly entails long-horizon exploration of complex hypothesis spaces, yet most existing approaches emphasize final performance while offering limited insight into how scientific exploration unfolds over time,…

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

Recent progress in autonomous code generation has fueled excitement around AI agents capable of accelerating scientific discovery by running experiments. However, there is currently no benchmark that evaluates whether such agents can…

Artificial Intelligence · Computer Science 2025-06-25 Gyeongwon James Kim , Alex Wilf , Louis-Philippe Morency , Daniel Fried

Large Language Models are increasingly deployed as autonomous agents for complex real-world tasks, yet existing systems often focus on isolated improvements without a unifying design for robustness and adaptability. We propose a generalist…

The pharmaceutical industry faces unprecedented challenges in drug discovery, with traditional approaches struggling to meet modern therapeutic development demands. This paper introduces a novel AI framework, Tippy, that transforms…

As large models evolve from conversational assistants into autonomous agents, challenges increasingly arise from long-horizon decision making, tool use, and real environment interaction. Existing agenticinfrastructure remain fragmented…

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

The rapid advancement of large language models has fundamentally shifted the bottleneck in AI development from computational power to data availability-with countless valuable datasets remaining hidden across specialized repositories,…

Artificial Intelligence · Computer Science 2025-08-12 Keyu Li , Mohan Jiang , Dayuan Fu , Yunze Wu , Xiangkun Hu , Dequan Wang , Pengfei Liu

AI agents are increasingly used to solve complex, multi-step tasks, but existing multi-agent frameworks remain brittle as workflows grow in scale and depth. Small errors at intermediate stages can propagate through agent interactions, while…

Artificial Intelligence · Computer Science 2026-05-26 Andy Xu , Yu-Wing Tai

Deep learning models have driven significant progress in predicting protein function and interactions at the protein level. While these advancements have been invaluable for many biological applications such as enzyme engineering and…

Machine Learning · Computer Science 2025-05-20 Yang Tan , Wenrui Gou , Bozitao Zhong , Liang Hong , Huiqun Yu , Bingxin Zhou

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

This paper envisions a transformative paradigm in software engineering, where Artificial Intelligence, embodied in fully autonomous agents, becomes the primary driver of the core software development activities. We introduce a new class of…

Software Engineering · Computer Science 2025-12-03 Hoa Khanh Dam , Geeta Mahala , Rashina Hoda , Xi Zheng , Cristina Conati

Existing online benchmarks for mobile GUI agents remain largely app-centric and task-homogeneous, failing to reflect the diversity and instability of real-world mobile usage. To this end, we introduce VenusBench-Mobile, a challenging online…

Human-Computer Interaction · Computer Science 2026-04-09 Yichen Gong , Zhuohan Cai , Sunhao Dai , Yuqi Zhou , Zhangxuan Gu , Changhua Meng , Shuheng Shen

We introduce the STATION, an open-world multi-agent environment for autonomous scientific discovery. The Station simulates a complete scientific ecosystem, where agents can engage in long scientific journeys that include reading papers from…

Artificial Intelligence · Computer Science 2025-12-02 Stephen Chung , Wenyu Du

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

Automating scientific discovery in complex, experiment-driven domains requires more than iterative mutation of programs; it demands structured hypothesis management, environment interaction, and principled reflection. We present OR-Agent, a…

Artificial Intelligence · Computer Science 2026-02-26 Qi Liu , Ruochen Hao , Can Li , Wanjing Ma

Modern scientific research relies on large-scale data, complex workflows, and specialized tools, which existing LLMs and tool-based agents struggle to handle due to limitations in long-horizon planning, robust goal maintenance, and…

Artificial Intelligence · Computer Science 2026-02-11 NexusAgent Team

With AI agents increasingly deployed as long-running systems, it becomes essential to autonomously construct and continuously evolve customized software to enable interaction within dynamic environments. Yet, existing benchmarks evaluate…

Artificial Intelligence (AI) is redefining the frontiers of scientific domains, ranging from drug discovery to meteorological modeling, yet its integration within industrial manufacturing remains nascent and fraught with operational…

Computational Engineering, Finance, and Science · Computer Science 2025-11-18 Yingjie Shi , Yiru Gong , Yiqun Su , Suya Xiong , Jiale Han , Runtian Miao

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…

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