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
arXiv:2607. 04108v1 Announce Type: new Abstract: Large language models are increasingly used as evolutionary engines for scientific discovery: generate candidates, select winners, feed them back as parents, and repeat.
By Pan Li
arXiv:2606. 17454v1 Announce Type: new Abstract: AI agent performance is not just a modeling problem, it is fundamentally a systems problem.
By Gaurav Gupta, Vatshank Chaturvedi, Jun Huan, Anoop Deoras
The paper introduces RobustBench‑TC, a benchmark that tests tool‑use language agents under 22 real‑world perturbations affecting observations, actions, rewards, and transitions. Experiments on 21 models show that observation noise has minimal impact, while reward‑relevant and transition noise drastically reduce accuracy, and model size alone does not mitigate these gaps. The authors propose ToolRL‑DR, a domain‑randomized reinforcement‑learning recipe that improves robustness, retaining most clean accuracy and narrowing performance gaps even on unseen transition perturbations.
By Xiaolin Zhou, Aojie Yuan, Zheng Luo, Zipeng Ling, Xixiao Pan, Yicheng Gao, Haiyue Zhang, Jiate Li, Shuli Jiang, Prince Zizhuang Wang, Zixuan Zhu, Jinbo Liu, Ryan A. Rossi, Hua Wei, Xiyang Hu
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
arXiv:2607. 07379v1 Announce Type: new Abstract: In agentic scientific machine learning (SciML), large language model (LLM) agents can discover surrogate models and select one by an automated score, typically an error metric.
By Diab W. Abueidda, Bilal Ahmed, Panos Pantidis, Mostafa E. Mobasher
arXiv:2609.38349v1 Announce Type: cross
Abstract: Modern agentic systems combine an AI model with a harness that controls execution and environmental interactions. Harness design strongly affects lon...
By Prithwish Jana, Mononito Goswami, Hao Liu, Xinyu Li, Langlin Huang, Zhehui Huang, Zhishen Huang, Patrick Bl\"obaum, Anoop Deoras, Purak Jain, Nikos Kanakaris, Sahika Genc
arXiv:2609.38309v1 Announce Type: cross
Abstract: The search for physics Beyond the Standard Model (BSM) is generally limited not by the supply of theory descriptions but by the lack of discriminatin...
By Ibrahim Elsharkawy, Victoria Knapp-Perez, Wahid Bhimji, Aishik Ghosh
AgentFold is a multi‑agent framework that treats protein‑folding model design as a closed‑loop search over executable code variants. Starting from the ESMFold codebase, the agents generate hypotheses, modify and debug code, evaluate model variants, and store both successes and failures in structured memory, guided by an MCTS‑style policy that allocates GPU resources. In an engineering‑scale experiment, AgentFold explored about 80 variants using 5,000 GPU‑hours and 170 million LLM tokens, improving the best lDDT score by 7.5% over independent Codex proposals and outperforming a random‑search baseline, while also uncovering empirical design patterns such as the benefits of early, soft, learnable priors.
By Mingquan Liu, Jiangyu Chen, Hanqun Cao, Xujun Zhang, Pengsen Ma, Xiangru Tang, Shuting Jin, Zhuo Yang, Tianfan Fu, Fang Wu, Xiangxiang Zeng
The paper introduces an experimental model‑class revision framework that jointly proposes structural edits to a hypothesis space and diagnostic experiments to test those edits. By coupling a class‑level distinguishability objective with anytime‑valid sequential evidence, the method only revises the model class after the current one is rejected. On 400 controlled dynamical environments, the approach achieves 89.5% exact recovery with 32 experiments, outperforming baselines and transferring well to unseen mechanisms, library insufficiency detection, and other benchmark tasks.
By SiYuan Ma, Albert Gao, Chunzheng Zhu, Xin Yan, Wenlong Zhang, Wenxin Zhang, Luqi Gong, Tianlin Li, Qixin Zhang
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
arXiv:2606. 25039v1 Announce Type: new Abstract: Recovering governing Ordinary Differential Equations (ODEs) from data is a central challenge in modeling dynamical systems across scientific domains.
By Nikhil Abhyankar, Sha Li, Sanchit Kabra, Naren Ramakrishnan, Yulia Gel, Chandan K. Reddy