General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT. - Peng Gao; Jun Zhang; Qian Peng; Jie Zhang 089; Vassiliki-Alexandra Glezakou (J. Chem. Inf. Model., 2020)

Comparative Study of Deep Generative Models on Chemical Space Coverage. - Jie Zhang 089; Rocío Mercado; Ola Engkvist; Hongming Chen 001 (J. Chem. Inf. Model., 2021)

De Novo Molecule Design Using Molecular Generative Models Constrained by Ligand-Protein Interactions. - Jie Zhang 089; Hongming Chen 001 (J. Chem. Inf. Model., 2022)