Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material. - Jose L. Mendoza-Cortes; Qi An; William A. Goddard III; Caichao Ye; Sergey Zybin (J. Comput. Chem., 2016)

Data-based Polymer-Unit Fingerprint (PUFp): A Newly Accessible Expression of Polymer Organic Semiconductors for Machine Learning. - Xinyue Zhang; Genwang Wei; Ye Sheng; Jiong Yang; Caichao Ye; Wenqing Zhang (CoRR, 2022)

Global Universal Scaling and Ultra-Small Parameterization in Machine Learning Interatomic Potentials with Super-Linearity. - Yanxiao Hu; Ye Sheng; Jing Huang; Xiaoxin Xu; Yuyan Yang; Mingqiang Zhang; Yabei Wu; Caichao Ye; Jiong Yang; Wenqing Zhang (CoRR, 2025)

Functional Unit: A New Perspective on Materials Science Research Paradigms. - Caichao Ye; Tao Feng; Weishu Liu 002; Wenqing Zhang (CoRR, 2025)