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: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:2605. 27898v2 Announce Type: replace Abstract: As LLMs are increasingly deployed as agents, reliable assessment of their agentic capabilities has become essential.
By Pengyu Zhu, Lijun Li, Yaxing Lyu, Qianxin Luo, Jingyi Yang, Yi Liu, Tingfeng Hui, Xinyu Yuan, Li Sun, Sen Su, Jing Shao
arXiv:2512. 11935v2 Announce Type: replace Abstract: Agentic AI systems increasingly connect large language models (LLMs) to external scientific tools, yet whether and when tool access improves prediction accuracy remains uncharacterized.
By Jaehyung Lee, Justin Ely, Kent Zhang, Akshaya Ajith, Charles Rhys Campbell, Kamal Choudhary
arXiv:2505. 04997v3 Announce Type: replace Abstract: Computational fluid dynamics (CFD) has been the main workhorse of computational physics, yet its steep learning curve and fragmented, multi-stage workflow create significant barriers to entry.
By Ling Yue, Nithin Somasekharan, Tingwen Zhang, Yadi Cao, Zhangze Chen, Shimin Di, Shaowu Pan
arXiv:2602. 17902v2 Announce Type: replace Abstract: Large language models (LLMs) can plan scientific workflows and generate code, but these capabilities do not specify how scientific state is validated, transferred and recorded across heterogeneous computational and experimental operations.
By Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick, Marcel M\"uller, Yeonghun Kang, Changhyeok Choi, Naruki Yoshikawa, Zijian Zhang, Jin Won Lee, Tsz Wai Ko, Aiwei Yin, Mohammad Ghazi Vakili, Chris Crebolder, Varinia Bernales, Al\'an Aspuru-Guzik