arXiv:2410. 08562v5 Announce Type: replace-cross Abstract: Advanced crystal design can accelerate materials discovery across applications from photovoltaics to spintronics.
By Akihiro Fujii, Yoshitaka Ushiku, Koji Shimizu, Anh Khoa Augustin Lu, Satoshi Watanabe
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: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. 15776v1 Announce Type: cross Abstract: Despite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented and heavily manual, requiring researchers to constantly bridge software tools, data analysis, and intermediate decisions.
By Hongfu Huang, Yuzhe Li, Ao Xu, Bo Liu, Changrui Wang, Kan Tang, Ning Yang, Shengxian Liu, Hanyu Liu, Pengpeng Zhang, Linggang Zhu, Fengkai Liu, Yichen Lu, Tong Zhao, Naihua Miao, Jian Zhou, Zhimei Sun
arXiv:2605. 08756v2 Announce Type: replace Abstract: Automatic heuristic design (AHD) has emerged as a promising paradigm for solving NP-hard combinatorial optimization problems (COPs).
By Haoze Lv, Ning Lu, Ziang Zhou, Yew-Soon Ong, Shengcai Liu
The article reviews methods for assessing large language model (LLM) based AI agents in materials synthesis, focusing on their integration with experimental tools. It outlines evaluation strategies—including knowledge, reasoning, tool‑use, and closed‑loop benchmarks—and applies them to atomic layer deposition (ALD) as a case study. A practical framework for evaluating LLMs in this context is also presented.
By Angel Yanguas-Gil