Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction. - Zhifeng Gao; Xiaohong Ji; Guojiang Zhao; Hongshuai Wang; Hang Zheng; Guolin Ke; Linfeng Zhang 002 (CoRR, 2023)

End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction. - Qingsi Lai; Lin Yao 003; Zhifeng Gao; Siyuan Liu; Hongshuai Wang; Shuqi Lu; Di He 001; Liwei Wang 001; Cheng Wang; Guolin Ke (CoRR, 2024)

SciAssess: Benchmarking LLM Proficiency in Scientific Literature Analysis. - Hengxing Cai; Xiaochen Cai; Junhan Chang; Sihang Li 002; Lin Yao 003; Changxin Wang; Zhifeng Gao; Hongshuai Wang; Yongge Li; Mujie Lin; Shuwen Yang; Jiankun Wang 011; et al. (CoRR, 2024)

Uni-SMART: Universal Science Multimodal Analysis and Research Transformer. - Hengxing Cai; Xiaochen Cai; Shuwen Yang; Jiankun Wang 011; Lin Yao 003; Zhifeng Gao; Junhan Chang; Sihang Li 002; Mingjun Xu; Changxin Wang; Hongshuai Wang; Yongge Li; et al. (CoRR, 2024)

SciAssess: Benchmarking LLM Proficiency in Scientific Literature Analysis. - Hengxing Cai; Xiaochen Cai; Junhan Chang; Sihang Li 002; Lin Yao 003; Changxin Wang; Zhifeng Gao; Hongshuai Wang; Yongge Li; Mujie Lin; Shuwen Yang; Jiankun Wang 011; et al. (NAACL (Findings), 2025)

Data-Driven Parametrization of All-Atom Force Fields for Organic Semiconductors. - Guojiang Zhao; Taiping Hu; Yingfeng Zhang; Hongshuai Wang; Lirong Wu; Shuqi Lu; Fengtianci Yang; Shangqian Chen; Zhifeng Gao; Xinyan Wang; Zheng Cheng (J. Chem. Inf. Model., 2025)

PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models. - Fanmeng Wang; Wentao Guo; Qi Ou; Hongshuai Wang; Haitao Lin; Hongteng Xu; Zhifeng Gao (CoRR, 2025)

Toward a unified benchmark and framework for deep learning-based prediction of nuclear magnetic resonance chemical shifts. - Fanjie Xu; Wentao Guo; Feng Wang; Lin Yao 003; Hongshuai Wang; Fujie Tang; Zhifeng Gao; Linfeng Zhang 002; Weinan E; Zhong-Qun Tian; Jun Cheng (Nat. Comput. Sci., 2025)

MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs. - Guojiang Zhao; Sihang Li 002; Zixiang Lu; Zheng Cheng; Haitao Lin; Lirong Wu; Hanchen Xia; Hengxing Cai; Wentao Guo; Hongshuai Wang; Mingjun Xu; Siyu Zhu; et al. (CoRR, 2025)