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:2604. 12198v2 Announce Type: replace-cross Abstract: Autonomous LLM agents now produce complete research artifacts in machine-learning sandboxes, but real computational physics is harder: experiments are first-principles calculations against re-runnable physical ground truth, and meaningful new work almost always builds on a key existing paper.
By Haonan 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
arXiv:2512. 19799v2 Announce Type: replace Abstract: Advances in LLM reasoning and tool use have enabled agentic science, yet frontier theoretical and computational physics remains challenging because research requires deep domain expertise, long-horizon reasoning, and reliable numerical computation.
By Tingjia Miao, Wenkai Jin, Jinxin Tan, Muhua Zhang, Xianghe Pang, Zexi Liu, Yuwen Du, Tian Jin, Tu Guo, Zhengliang Zhang, Jingkun Liu, Yuelin Hu, Jiejun Zhang, Yunjie Huang, Yuhan Wang, Wenbo Li, Yinuo Gao, Shuo Chen, Rui Ye, Yuzhi Zhang, Linfeng Zhang, Kun Chen, Wei Wang, Weinan E, Siheng Chen
arXiv:2606. 31478v1 Announce Type: new Abstract: Autonomous research agents can now draft hypotheses, write code, run experiments, and produce papers, but they remain brittle when experiments fail.
By Jie Ma, Binfei Chu, Jie Gao, Jinlu Zhang, Yiwei Ma, Yi Tan, Jiayi Ji, Xiaoshuai Sun, Rongrong Ji
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...