On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study. - Yue-meng Ji; Fenglei Cao; Hui Gao 004; Xiangzhi Li; Cunyuan Zhao; Chengyong Su; Jing-Yao Liu; Ze-Sheng Li (J. Comput. Chem., 2010)

Hierarchical atom type definitions and extensible all-atom force fields. - Zhao Jin; Chunwei Yang; Fenglei Cao; Feng Li; Zhifeng Jing; Long Chen; Zhe Shen; Liang Xin; Sijia Tong; Huai Sun (J. Comput. Chem., 2016)

Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide. - Fenglei Cao; Joshua D. Deetz; Huai Sun (J. Chem. Inf. Model., 2017)

Hybrid Directional Graph Neural Network for Molecules. - Junyi An; Chao Qu; Zhipeng Zhou; Fenglei Cao; Yinghui Xu; Yuan Qi 001; Furao Shen (ICLR, 2024)

Dynamic PDB: A New Dataset and a SE(3) Model Extension by Integrating Dynamic Behaviors and Physical Properties in Protein Structures. - Ce Liu 004; Jun Wang; Zhiqiang Cai; Yingxu Wang; Huizhen Kuang; Kaihui Cheng; Liwei Zhang; Qingkun Su; Yining Tang; Fenglei Cao; Limei Han; Siyu Zhu 001; et al. (CoRR, 2024)

Equivariant Masked Position Prediction for Efficient Molecular Representation. - Junyi An; Chao Qu; Yunfei Shi; Xinhao Liu 012; Qianwei Tang; Fenglei Cao; Yuan Qi 001 (ICLR, 2025)

ChemHTS: Hierarchical Tool Stacking for Enhancing Chemical Agents. - Zhucong Li; Jin Xiao; Bowei Zhang; Zhijian Zhou; Qianyu He; Fenglei Cao; Jiaqing Liang; Yuan Qi (CoRR, 2025)

ChemHAS: Hierarchical Agent Stacking for Enhancing Chemistry Tools. - Zhucong Li; Bowei Zhang; Jin Xiao; Zhijian Zhou; Fenglei Cao; Jiaqing Liang; Yuan Qi (CoRR, 2025)

Equivariant Spherical Transformer for Efficient Molecular Modeling. - Junyi An; Xinyu Lu; Chao Qu; Yunfei Shi; Peijia Lin; Qianwei Tang; Licheng Xu; Fenglei Cao; Yuan Qi 001 (CoRR, 2025)