5 papers
Physics-Grounded Materials Artificial Intelligence for Reliable Materials Discovery
Yuhang Wang, Qian Wang, Seong-Hoon Jang +1
Artificial intelligence (AI) is transforming materials discovery, yet conventional data-driven approaches often suffer from limited interpretability, poor extrapolation, and incons…
Why Ammoniated Lithium Borohydrides Liquefy and Resolidify?
Qian Wang, Zixin Xu, Ryuhei Sato +6
Ammonia () absorption drives through a re-entrant ``solid--liquid--solid'' transition: is a well-defin…
Breaking Bottlenecks in Solid Electrolyte Discovery with Large Artificial Intelligence Models
Eric Jianfeng Cheng, Min Hong, Zhiquan Zeng +22
Solid electrolytes (SEs) are central to next-generation metal batteries, yet their discovery remains constrained by fragmented data, limited transferability of simulations, and slo…
How is a gas sensor poisoned by volatile methylsiloxanes?
Heng Liu, Bingxin Yang, Yiming Lu +4
Volatile methyl siloxanes (VMSs), widely present in consumer and industrial products, have attracted increasing concerns due to their persistence, bioaccumulation behavior, and adv…
Competing Hydrogenation Pathways to Metastable CaH Revealed by Machine-Learning-Potential Molecular Dynamics
Ryuhei Sato, Peter I. C. Cooke, Maélie Caussé +8
The synthesis of the high- superhydride CaH has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mecha…