Spectral Encoder to Extract the Features of Near-Infrared Spectra for Multivariate Calibration. - Chaoshu Duan; Xuyang Liu 003; Wensheng Cai; Xueguang Shao (J. Chem. Inf. Model., 2022)

PGAT-ABPp: harnessing protein language models and graph attention networks for antibacterial peptide identification with remarkable accuracy. - Yuelei Hao; Xuyang Liu 003; Haohao Fu; Xueguang Shao; Wensheng Cai (Bioinform., 2024)

Explainable Graph Neural Networks with Data Augmentation for Predicting pKa of C-H Acids. - Hongle An; Xuyang Liu 003; 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 003; Wensheng Cai; Xueguang Shao (J. Chem. Inf. Model., 2024)

Interpretable Perturbator for Variable Selection in near-Infrared Spectral Analysis. - Chaoshu Duan; Xuyang Liu 003; Wensheng Cai; Xueguang Shao (J. Chem. Inf. Model., 2024)

SpeLL: An Agent for Natural Language-Driven Intelligent Spectral Modeling. - Jiashun Fu; Xuyang Liu 003; Wensheng Cai; Haohao Fu; Xueguang Shao (J. Chem. Inf. Model., 2025)

Accurate Prediction of CRISPR/Cas13a Guide Activity Using Feature Selection and Deep Learning. - Jiashun Fu; Xuyang Liu 003; Ruijie Deng; Xiue Jiang; Wensheng Cai; Haohao Fu; Xueguang Shao (J. Chem. Inf. Model., 2025)

Head-to-Tail Cyclization Enhances Ice-Growth Inhibition by Linear Threonine Oligomers. - Haipeng Wang; Xuyang Liu 003; Wensheng Cai; Xueguang Shao (J. Chem. Inf. Model., 2025)