arXiv AI

La Agente \'Optima: Towards Agentic Self-Driving Laboratories

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.

arXiv AI
Aug 25

The Greatness of Science Cannot Be Planned: Agentic Auto-Research is Fuzz Testing

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 AI
Jun 12

Fantastic Scientific Agents and How to Build Them: AgentBuild for Rietveld Refinement

arXiv:2606. 12834v1 Announce Type: new Abstract: As scientific workflows shift from deterministic executables to LLM-based agents, the development practices on offer, such as fine-tuning, reinforcement learning, and prompt-and-go, bury the scientist's judgment.

By Woong Shin, Craig A. Bridges, Marshall T. McDonnell, Rafael Ferreira da Silva
arXiv AI
Jun 9

EvoMaster: A Foundational Evolving Agent Framework for Agentic Science at Scale

arXiv:2604. 17406v3 Announce Type: replace Abstract: The convergence of large language models and agents is catalyzing a new era of scientific discovery: Agentic Science.

By Xinyu Zhu, Yuzhu Cai, Zexi Liu, Cheng Wang, Fengyang Li, Wenkai Jin, Wanxu Liu, Zehao Bing, Bingyang Zheng, Jingyi Chai, Shuo Tang, Rui Ye, Yuwen Du, Xianghe Pang, Yaxin Du, Tingjia Miao, Yuzhi Zhang, Ruoxue Liao, Zhaohan Ding, Linfeng Zhang, Yanfeng Wang, Weinan E, Siheng Chen
arXiv AI
Aug 6

A-SR: Self-Evolving Agentic LLMs for Symbolic Regression via Hierarchical Coordination

arXiv:2608. 04872v1 Announce Type: cross Abstract: Symbolic regression aims to discover closed-form equations from data, but existing LLM-guided methods often rely on a unified proposal loop that compresses heterogeneous search failures into a scalar score and a single prompt.

By Wenxiao Zhao, Dong Liu, Kaiyi Xu, Feng Liu, Zhen Zhao, Fei Ben, Shu Wang, Wenhao Li, Yingnian Wu, Fenghua Ling, Haobo Li, Lei Bai
Hugging Face Trending Papers
Aug 4

Can LLM design high-quality experiments? A Comprehensive and Systematic Benchmark on Autonomous Experimental Design

AI for Research (AI4Research) leverages AI to automate and improve scientific workflows. While experimental design is a critical stage of the research process, prior work has focused primarily on code implementation and execution, overlooking the importance of this stage, and no benchmark exists to evaluate AI's ability to conduct systematic experiment design.

arXiv AI
Jun 6

AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations

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