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. 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:2608. 05266v1 Announce Type: new Abstract: Large language model agents are increasingly being developed to control a wide range of scientific characterization tools including microscopes and synchrotron beamlines.
By Nathan S Johnson, Ian Abshire
arXiv:2608. 06811v1 Announce Type: cross Abstract: Resolving a real software issue with a large language model (LLM) agent is a long repair episode, often tens to hundreds of steps spanning exploration, hypothesis, implementation, and verification.
By Jiahao Zhang, Yifan Zhang, Yu Huang
arXiv:2606. 26722v1 Announce Type: new Abstract: The automation of scientific discovery has reached an inflection point.
By Xianrui Zeng, Pengfei Liu, Yirui Zang, Yang Shen, Fei Yu, Chunlei Yu, Minghao Liu, Yang Du
arXiv:2608.31076v1 Announce Type: cross
Abstract: Autonomous scientific research agents are increasingly applied to end-to-end scientific workflows, including literature review, data analysis, experi...
By Xuehai Wang, Haowei Qin, Tongxin Liu, Junkai Li, Buqiang Xu, Jintian Zhang, Yijun Chen, Zirui Xue, Shumin Deng
arXiv:2607. 15079v1 Announce Type: new Abstract: Understanding the brain increasingly depends on integrating evidence across scales, modalities, and disciplines.
By Haoxuan Li, Tianci Gao, Jianhe Li, Yang Fan, Runze Shi, Weiran Wang, Tianxiang Zhao, Zezhao Wu, Xiaoyang Jiang, Qihui Zhang, Jia Li, Xiao Xiao, Kai Du, Xiaoxuan Jia, Chao Xie, Lu Mi
arXiv:2607. 25145v1 Announce Type: cross Abstract: We implement an agentic AI workflow built around a large language model (LLM) agent for autonomous experiments with nitrogen-vacancy (NV) centers in diamond.
By Takuya Isogawa, Ryotaro Okabe, Nutdech Phadetsuwannukun, Mingda Li, Paola Cappellaro
arXiv:2608. 09696v1 Announce Type: new Abstract: Predicting the answer to interventional ``what if'' questions --- the outcome of an action never taken --- requires a \emph{mechanistic}, causal model, not a curve fit; and learning such a model requires \emph{experiments}, because passive data leaves its mechanisms unidentified.
By Kevin Murphy
Autonomous scientific research agents are increasingly applied to end-to-end scientific workflows, including literature review, data analysis, experimentation, and report generation. However, open-end...
The paper introduces eXplainable DFT (XDFT), a self‑evolving computational agent that transforms experiment‑simulation mismatches into executable searches for physical mechanisms. XDFT formalizes candidate mechanisms as hypotheses, tests them against experimental data, and refines its search strategy through a learning loop. In a benchmark of 112 cases where standard calculations predicted a metal but experiments found a semiconductor, XDFT resolved 105 cases with evidence‑supported mechanisms, and its top‑ranked hypotheses improved dramatically over initial expert priors.
By Yue Li, Penghui Yang, Yushan Xiao, Zhonghan Zhang, Jianguo Huang, Yuhao Lu, Cuntai Guan, Bo An, Bijun Tang, Zheng Liu