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. 11526v1 Announce Type: cross Abstract: Material property prediction (MPP) infers key properties from chemical composition and structure, accelerating the discovery and optimization of novel materials.
By Hongxiao Li, Wanling Gao
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: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:2606. 29717v1 Announce Type: cross Abstract: Predicting a material's properties from its structure is a central, fast-advancing problem in computational materials science.
By Chenmu Zhang, Boris I. Yakobson
arXiv:2606. 20753v2 Announce Type: replace-cross Abstract: Polymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing.
By Chenyao Ma, Linda Zhang, Yuheng Chen, Wei Du, Shangwen Fang, Zihao Jiang, Chuanyu Liu, Xinyu Ma, Rui Su, Gang Wang, Muyao Yu, Dong Zhong, Jie Zhu, Weibo Gong, Huan Gu, Limin Li, Chen Shen, Rui Wu, Zhenghao Wu, Kan Xu, Min Zhou, Donglin He, Xiayun Huang, Shan Jiang, Pengfei Ou, Jiayu Peng, Yuwei Zhang, Jie Zhao, Di Zhang, Piao Ma, Zhenghao Li, Hao Li