arXiv:2608. 11224v1 Announce Type: new Abstract: Materials research advances through accumulated experience - scripts that work, protocols that are trusted, warnings attached to failed calculations or experiments, and judgement that links a new question to an old result.
By Siyu Liu, Bo Hu, Beilin Ye, He Cao, David J. Srolovitz, Tongqi Wen
arXiv:2607. 17100v1 Announce Type: cross Abstract: An AI research agent can improve the score it sees without finding a modelling change that works on new materials.
By Jingjie Ning, Xiaochuan Li, Shanshan Zhong, Ji Zeng, Guolin Ke
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
arXiv:2607.03863v3 Announce Type: replace
Abstract: Artificial intelligence has advanced scientific discovery, but most AI4Science systems remain fragmented tools that rely on humans to coordinate pr...
By Yining Zheng, Yuxin Wang, Jiahao Lu, Shicheng Fang, Weiyi Wang, Yongzhuo Yang, Bowen Li, Haochen Ma, Chen Hu, Bowen Chen, Yang Wang, Huanhui Chen, Yitong Chen, Jiajun Chen, Zhiyuan Li, Yanlin Li, Zhuo Yang, Qifeng Wu, Jiaying He, Zhijie Jinluo, Xiaohu Xu, Yi Feng, Juncheng Qian, Yizhou Chen, Yang Cheng, Tong Zhu, Tianlei Ying, Hongyu Yu, Hongjun Xiang, Xipeng Qiu
The paper introduces AutoMat, a benchmark designed to test large language model (LLM) coding agents on their ability to reproduce claims from computational materials science. AutoMat presents three challenges: reconstructing underspecified procedures, navigating specialized toolchains, and assessing whether the evidence supports a claim. Experiments show that current LLM agents achieve low success rates, with the best setting reaching only 53%, and failures stem mainly from incomplete procedures, methodological deviations, and execution fragility.
By Ziyang Huang, Yi Cao, Ali K. Shargh, Jing Luo, Ruidong Mei, Mohd Zaki, Zhan Liu, Wyatt Bunstine, William Jurayj, Somdatta Goswami, Tyrel McQueen, Michael Shields, Jaafar El-Awady, Paulette Clancy, Benjamin Van Durme, Nicholas Andrews, William Walden, Daniel Khashabi
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