(Last updated Dec. 16, 2025. See Google Scholar for most up-to-date publications)
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Xu, K., Wang, J., Liu, M., Zhou, K., Lin, S., Li, W., Shi, L., Zhou, P., Liu, H. and Yao, X.. Efficient Generation of Protein and Protein-Protein Complex Dynamics via SE(3)-Parameterized Diffusion Models. Journal of Chemical Information and Modeling. (2025) DOI: 10.1021/acs.jcim.5c01971
Physics-based modeling medical chemistry
Liu, D., Song, T., Wang, S., Li, X., Han, P., Ju, G., Wang, J. and Wang, S.. DiffMeta-RL: Reinforcement Learning-Guided Graph Diffusion for Metabolically Stable Molecular Generation. Journal of Chemical Information and Modeling. (2025) DOI: 10.1021/acs.jcim.5c02060
medical chemistry
Liu, D., Song, T., Wang, S., Li, X., Han, P., Wang, J. and Wang, S.. AlphaPPIMI: A Comprehensive Deep Learning Framework for Predicting PPI-Modulator Interactions. Journal of Cheminformatics. (2025) DOI: 10.1186/s13321-025-01077-2
medical chemistry bioinformatics and cheminfo
Du, W., Zhang, S., Cai, Z., Li, X., Liu, Z., Fang, J., Wang, J., Wang, X. and Wang, Y.. Molecular Merged Hypergraph Neural Network for Explainable Solvation Free Energy Prediction. Research. (2025) DOI: 10.34133/research.0740
medical chemistry bioinformatics and cheminfo
Wang, J., Mao, J., Li, C., Xiang, H., Wang, X., Wang, S., Wang, Z., Chen, Y., Li, Y., No, K.T. and Song, T.. Interface-aware molecular generative framework for protein-protein interaction modulators. Journal of Cheminformatics. (2024) DOI: 10.1186/s13321-024-00930-0
medical chemistry design and optimization
Wang, J., Zhou, P., Wang, Z., Long, W., Chen, Y., No, K.T., Ouyang, D., Mao, J. and Zeng, X.. Diffusion-based generative drug-like molecular editing with chemical natural language. Journal of Pharmaceutical Analysis. (2024) DOI: 10.1016/j.jpha.2024.101137
medical chemistry design and optimization
Wang, J., Wang, X., Chu, Y., Li, C., Li, X., Meng, X., Fang, Y., No, K.T., Mao, J. and Zeng, X.. Exploring the conformational ensembles of protein-protein complex with transformer-based generative model. Journal of Chemical Theory and Computation. (2024) DOI: 10.1021/acs.jctc.4c00255
Physics-based modeling medical chemistry
