La Agente ’Optima is an agentic framework that builds and manages Bayesian optimization campaigns for self‑driving laboratories, separating large language model reasoning from campaign execution. It maintains a persistent optimization state, allowing consistent repetitive loops and auditable decisions, and only returns control to the agent when interpretation or revision is needed. In tests on digital discovery tasks and physical platforms, it corrected measurement failures, improved yields, and recommended formulation changes, outperforming human‑directed campaigns in cost and material usage.
By Marcel M\"uller, Jiaru Bai, Willi Gottstein, Abhijoy Mandal, Mohammad Nazeri, Elia Savino, Yanlin Fang, Sujoy Das, Sergio Pablo Garc\'ia Carrillo, Yeonghun Kang, Juan B. P\'erez-S\'anchez, Simone Pilon, Martin Fitzner, Timothy No\"el, Frank Gu, Varinia Bernales, Al\'an Aspuru-Guzik
The article argues that agentic auto‑research should be guided by dense, intermediate signals of epistemic progress rather than by sparse final benchmarks. It compares this approach to fuzz testing, where coverage provides continuous feedback that directs input mutation. The authors propose controlled experiments to test whether such signals improve discovery efficiency and reduce false positives, and demonstrate in a simulated physics setting that an AI agent using feedback‑driven search uncovers a hidden law while optimization‑driven baselines fail.
By Yifeng He, Jicheng Wang, Yinzhe Zhao, Chengyang Shi, Jiachen Liu, Hao Chen
arXiv:2606. 13662v1 Announce Type: new Abstract: LLM-based agents have shown increasing potential in automating scientific discovery.
By Amy Xin, Jiening Siow, Junjie Wang, Zijun Yao, Fanjin Zhang, Jian Song, Lei Hou, Juanzi Li
arXiv:2606. 07718v1 Announce Type: new Abstract: Agentic AI tools offer a promising path to automating software development bottlenecks in scientific research pipelines, particularly for stages that take domain experts days to months to build, where scientists care about correctness and robustness, not implementation details.
By Kai A. Horstmann, Ethan Lin, Alice A. Robie, Jennifer J. Sun, Kristin Branson
arXiv:2606. 12736v1 Announce Type: new Abstract: AI agents are increasingly being developed to accelerate scientific discovery, yet their practical capabilities in real research settings remain poorly understood.
By Tianyu Liu, Allen Xin Wang, Antonia Panescu, Lisa Xinyi Chen, Wenxin Long, Xinyu Wei, Yueqian Jing, Ziyao Zeng, Jihang Chen, Sihan Jiang, Ziqing Wang, Siyi Gu, Siyu Chen, Xinyang Hu, Haoran Shao, Leqi Xu, Wangjie Zheng, Zhiyuan Cao, Ada Fang, Botao Yu, Kunyang Sun, Rex Ying, Arman Cohan, Qingyu Chen, Lingzhou Xue, Kaize Ding, Yuanqi Du, Wengong Jin, Zhuoran Yang, Marinka Zitnik, James Zou, Hua Xu, Hongyu Zhao
The paper introduces AIDE^2, an AI research agent that recursively improves its own code by proposing, benchmarking, and selecting modifications. Over an eight‑day autonomous run, it achieved seven successive improvements—including new search policies and memory mechanisms—that transferred to four held‑out benchmarks in machine learning, algorithm engineering, and weather forecasting. The agent’s best version matched or outperformed a top human‑engineered production research agent and also reduced reward‑hacking rates, despite never optimizing for that metric.
By Dhruv Srikanth, Bingchen Zhao, Dixing Xu, Yuxiang Wu, Zhengyao Jiang
arXiv:2605. 26179v2 Announce Type: replace-cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem.
By Penghui Yang, Zhonghan Zhang, Yue Li, Xinrun Wang, Yanchen Deng, Yuhao Lu, Bijun Tang, Zheng Liu, Bo An
arXiv:2608. 03501v1 Announce Type: new Abstract: AI for Research (AI4Research) leverages AI to automate and improve scientific workflows.
By Zejun Liu, Jian Wu, Ru Peng, Yuliang Ji, Dongyuan Li, Renhe Jiang, Yue Zhang
arXiv:2607. 28990v1 Announce Type: new Abstract: Large language model agents have shown promising capabilities in data-driven scientific discovery tasks, where an agent interacts with an execution environment and produces a statistical claim.
By Yucheng Xu, Keyi Zhang, Yuyang Yu, Min Zhang, Shiyuan Meng, Pei Chu, Zhongying Tu
arXiv:2603. 17216v2 Announce Type: replace Abstract: With the advent of AI agents, automated scientific discovery is becoming an increasingly plausible goal.
By Ziyang Cai, Amir Saeidi, Harkirat Behl
Scientific and engineering progress is fundamentally a long-horizon iterative process: proposing changes, running experiments, measuring outcomes, and continuously refining artifacts. Yet existing benchmarks for frontier models primarily evaluate either single-turn responses or short-horizon agent trajectories, failing to capture the challenges of sustained iterative improvement over extended time horizons.
arXiv:2608. 09855v1 Announce Type: new Abstract: Autonomous research agents can generate experiments faster than researchers can validate them.
By Yifeng He, Jicheng Wang, Yinzhe Zhao, Jiachen Liu, Hao Chen