Potential inhibitors for the novel coronavirus (SARS-CoV-2). - Yanqiang Han; Zhilong Wang 003; Jiahao Ren; Zhiyun Wei; Jin-Jin Li 003 (Briefings Bioinform., 2021)

Machine learning builds full-QM precision protein force fields in seconds. - Yanqiang Han; Zhilong Wang 003; Zhiyun Wei; Jinyun Liu; Jinjin Li 003 (Briefings Bioinform., 2021)

An inductive transfer learning force field (ITLFF) protocol builds protein force fields in seconds. - Yanqiang Han; Zhilong Wang 003; An Chen 003; Imran Ali; Junfei Cai; Simin Ye; Jin-Jin Li 003 (Briefings Bioinform., 2022)

Clustered tree regression to learn protein energy change with mutated amino acid. - Hongwei Tu; Yanqiang Han; Zhilong Wang 003; Jinjin Li 003 (Briefings Bioinform., 2022)

A deep transfer learning-based protocol accelerates full quantum mechanics calculation of protein. - Yanqiang Han; Zhilong Wang 003; An Chen 003; Imran Ali; Junfei Cai; Simin Ye; Zhiyun Wei; Jin-Jin Li 003 (Briefings Bioinform., 2023)

Machine-learning-assisted rational design of 2D doped tellurene for fin field-effect transistor devices. - An Chen 003; Simin Ye; Zhilong Wang 003; Yanqiang Han; Junfei Cai; Jin-Jin Li 003 (Patterns, 2023)

Knowledge-Reuse Transfer Learning Methods in Molecular and Material Science. - An Chen 003; Zhilong Wang 003; Karl Luigi Loza Vidaurre; Yanqiang Han; Simin Ye; Kehao Tao; Shiwei Wang; Jing Gao; Jinjin Li 003 (CoRR, 2024)

PSCG-Net: A Multiscale Crystal Graph Neural Network for Accelerated Materials Discovery. - Guangyao Chen; Zhilong Wang 003; Fengqi You (J. Chem. Inf. Model., 2025)

Leveraging generative models with periodicity-aware, invertible and invariant representations for crystalline materials design. - Zhilong Wang 003; Fengqi You (Nat. Comput. Sci., 2025)

A dynamic routing-guided interpretable framework for salt-solvent chemistry. - Zhilong Wang 003; Fengqi You (Nat. Comput. Sci., 2026)