Explainable Graph Neural Networks with Data Augmentation for Predicting pKa of C-H Acids. - Hongle An; Xuyang Liu; Wensheng Cai; Xueguang Shao (J. Chem. Inf. Model., 2024)

AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology. - Hongle An; Xuyang Liu; Wensheng Cai; Xueguang Shao (J. Chem. Inf. Model., 2024)