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:2607. 29626v1 Announce Type: new Abstract: As LLMs evolve from code completion systems into autonomous scientific agents, evaluating their ability to conduct experiments has become increasingly important.
By Tianyu Huai, Tingshuo Fan, Xinchi Chen, Yining Zheng, Yuxin Wang, Shuang Chen, Jie Zhou, Xuanjing Huang
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
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
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...
arXiv:2606. 25207v1 Announce Type: new Abstract: Hyperparameter Optimization (HPO) is essential for maximizing machine learning model performance, and its core challenge is sample efficiency: finding strong configurations within a limited budget.
By Taicheng Guo, Haomin Zhuang, Kehan Guo, Yujun Zhou, Nitesh V. Chawla, Olaf Wiest, Xiangliang Zhang
arXiv:2607. 11079v1 Announce Type: new Abstract: Existing benchmarks for scientific data analysis evaluate LLMs primarily on code execution or workflow completion, overlooking that scientific analysis serves to support distinct types of scientific claims: hypothesis exploration, statistical inference, mechanistic explanation, each with different assumptions and validity criteria.
By Chuhan Shi, Xiaoquan Ren, Sicheng Song, Haobo Li, Rui Sheng, Yushi Sun
arXiv:2606. 22678v2 Announce Type: replace-cross Abstract: Agentic coding harnesses - such as Agent-Skills, Superpowers, and Agent-Rigor - are increasingly deployed to augment underlying LLMs for real-world software engineering tasks.
By Meher Bhaskar Madiraju, Meher Sai Preetam Madiraju
arXiv:2603. 20253v3 Announce Type: replace-cross Abstract: Evaluating LLM agents for scientific tasks has focused on token costs while ignoring tool-use costs like simulation time and experimental resources.
By Yadi Cao, Sicheng Lai, Jiahe Huang, Yang Zhang, Zach Lawrence, Rohan Bhakta, Izzy F. Thomas, Mingyun Cao, Chung-Hao Tsai, Zihao Zhou, Yidong Zhao, Hao Liu, Alessandro Marinoni, Alexey Arefiev, Rose Yu
The paper introduces MADA, a Large Language Model–powered multi‑agent framework that coordinates specialized agents—Job Management, Geometry, and Inverse Design—to automate complex design workflows on high‑performance computing systems. In the context of Richtmyer–Meshkov Instability suppression for Inertial Confinement Fusion, MADA iteratively refines designs by launching ensemble simulations, generating meshes, and proposing new designs based on simulation outcomes, achieving improved suppression with minimal manual effort. The framework demonstrates how coordinated reasoning, simulation, and specialized tools can be scaled for rapid, automated design exploration.
By Harshitha Menon, Charles F. Jekel, Kevin Korner, M. Giselle Fernandez-Godino, Brian Gunnarson, Nathan K. Brown, Michael Stees, Walter Nissen, Meir H. Shachar, Dane M. Sterbentz, William J. Schill, Yue Hao, Robert Rieben, William Quadros, Steve Owen, Scott Mitchell, Ismael D. Boureima, Jonathan L. Belof
CompMat-Bench is a new benchmark comprising 94 tasks drawn from recent computational materials science studies, designed to evaluate AI agents on realistic research steps without requiring costly simulations during testing. The benchmark pre‑reproduces inputs and outputs to provide ground truth, allowing agents to be graded with fixed rules rather than an LLM judge. It supports both single tasks and multi‑step workflows, with varying levels of methodological guidance, and shows that while agents can achieve high pass rates on individual tasks, performance drops in longer workflows or with reduced guidance, often due to scientific rather than software errors.
By Chenmu Zhang, Levi Felix, Jun-Jie Zhang, Xingfu Li, Xuelian Jiang, Tao Jiang, Subhendu Mishra, Xixi Qin, Boris Yakobson
The paper introduces Strategy Accumulation and Guided Execution (SAGE), a two-stage framework that makes automated fine-tuning of large language models cumulative. In the first stage, a multi-agent pipeline uses Monte Carlo Tree Search to explore training strategies while a Distillation Agent records task-specific insights and cross-task confidence scores into a structured repository. In the second stage, SAGE retrieves relevant experience from this repository to guide training on new tasks, achieving a 12.4‑percentage‑point improvement over a baseline pipeline without accumulated experience on nine unseen tasks.
By Haoran Zhao, Wei Du, Dingwen Yang, Jixuan Huang, Junlin Shang, Lingyong Fang, Ya Guo, Tao Gui, Qi Zhang, Xuanjing Huang