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: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
arXiv:2510. 24891v2 Announce Type: replace-cross Abstract: Large language models (LLMs) have demonstrated significant potential to accelerate scientific discovery as valuable tools for analyzing data, generating hypotheses, and supporting innovative approaches in various scientific fields.
By Jin Huang, Silviu Cucerzan, Sujay Kumar Jauhar, Ryen W. White
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:2511. 22651v2 Announce Type: replace-cross Abstract: Optimization methods have long advanced many fields, yet they struggle when faced with design problems where the search space and design parameters are difficult to define.
By Anthony Carreon, Vansh Sharma, Venkat Raman
arXiv:2608. 16733v1 Announce Type: cross Abstract: Physical design algorithms operate within tightly coupled, multi-stage optimization flows, where stage-local gains may vanish or induce downstream degradation.
By Haixu Liu, Lei Zhou, Yuhao Ren, Yumao Wu, Zhiang Wang
arXiv:2605. 25246v3 Announce Type: replace Abstract: Large language models (LLMs) are increasingly used for optimization modeling and solver-code generation, yet practical operations research and optimization problems often require a harder capability: designing scalable algorithms that exploit problem structure and outperform direct formulation-and-solve baselines.
By Minwei Kong, Chonghe Jiang, Ao Qu, Wenbin Ouyang, Zhaoming Zeng, Xiaotong Guo, Zhekai Li, Junyi Li, Yi Fan, Xinshou Zheng, Xi Jing, Yikai Zhang, Zhiwei Liang, Seonghoo Kim, Runqing Yang, Zijian Zhou, Sirui Li, Han Zheng, Wangyang Ying, Ou Zheng, Chonghuan Wang, Jinglong Zhao, Hanzhang Qin, Cathy Wu, Paul Pu Liang, Jinhua Zhao, Hai Wang
arXiv:2607. 16632v1 Announce Type: cross Abstract: Hardware engineering exposes coding agents to a form of long-horizon work that is difficult to capture with pass-at-k: progress is continuous, tool feedback is delayed and heterogeneous, and a backend failure may require revising RTL rather than tuning another physical-design parameter.
By Peilong Zhou, Zhirong Chen, Cangyuan Li, Haoyu Gao, Kaiyan Chang, Ziming Qu, Ying Wang