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: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
arXiv:2606. 18874v1 Announce Type: new Abstract: AI systems can increasingly automate scientific workflows, but the reasoning that links prior evidence, generated ideas, experiments and final claims often remains implicit inside model inference.
By Zijian Wang, Hanqi Li, Ziyue Yang, Zijian Hu, Shenghan Zuo, Yunzhe Zhang, Da Ma, Danyu Luo, Chenrun Wang, Jing Peng, Tiancheng Huang, Sijia Guo, Huayang Wang, Zichen Zhu, Senyu Han, Yilu Cao, Kai Yu, Lu Chen
arXiv:2602. 02905v2 Announce Type: replace Abstract: Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge.
By Zhen Wang, Fan Bai, Zhongyan Luo, Jinyan Su, Kaiser Sun, Xinle Yu, Jieyuan Liu, Kun Zhou, Claire Cardie, Mark Dredze, Zhiting Hu, Eric P. Xing
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:2606. 08234v1 Announce Type: new Abstract: LLM-based scientific agents have shown strong capacity for autonomous research, yet their safety layers remain structurally divorced from core reasoning: they inspect pipeline outputs rather than shaping the deliberation that produces them.
By Tanush Swaminathan, Runmin Jiang, Letian Zhang, Min Xu
arXiv:2603. 20986v2 Announce Type: replace Abstract: Phase-field modeling links thermodynamics and kinetics to microstructural evolution, but multiphysics frameworks such as MOOSE require expertise to construct inputs, manage campaigns, diagnose failures, and validate results.
By Sukriti Manna, Henry Chan, Subramanian K. R. S. Sankaranarayanan
arXiv:2607. 14178v1 Announce Type: new Abstract: Recent advances in Large Language Models have fueled autonomous AI agents capable of tackling complex scientific tasks, yet existing automated research systems remain predominantly focused on empirically driven domains with quantitative benchmarks, leaving theory-driven discovery, particularly in mathematically grounded disciplines requiring rigorous proofs and synthesis of domain knowledge, largely underexplored.
By Yutong He, Daibo Li, Guohong Li, Jiahe Geng, Zhengyang Huang, Can Ren, Zekun Zhang, Yifan Liu, Shuchen Zhu, Hengrui Zhang, Boao Kong, Ming Sun, Shu Li, Chenyi Li, Jiang Hu, Kun Yuan, Zaiwen Wen, Pingwen Zhang
arXiv:2605. 18661v2 Announce Type: replace Abstract: AI-assisted research is crossing a threshold: fully automated systems can now generate research papers for as little as $15, while long-horizon agents can execute experiments, draft manuscripts, and simulate critique with minimal human input.
By Lingdong Kong, Xian Sun, Wei Chow, Linfeng Li, Kevin Qinghong Lin, Xuan Billy Zhang, Song Wang, Rong Li, Qing Wu, Wei Gao, Yingshuo Wang, Shaoyuan Xie, Jiachen Liu, Leigang Qu, Shijie Li, Lai Xing Ng, Benoit R. Cottereau, Ziwei Liu, Tat-Seng Chua, Wei Tsang Ooi
arXiv:2606. 31273v1 Announce Type: new Abstract: AI-assisted research has entered a stage in which the central question is not only whether systems can generate hypotheses, run experiments, or produce manuscripts, but whether their scientific claims are calibrated to the evidence that supports them.
By Hongmin Li