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🎓 3rd-year PhD student at AIDD Lab, Zhejiang University 👨🔬 Supervised by Prof. Tingjun Hou 🎓 Dual BS in Chemistry & Software Eng from Sichuan University 🌐 Bridging computational methods and medicinal chemistry |
🔬 Development and application of Deep Potential 🧬 Molecular Generation for drug discovery 🧩 Drug-related Molecular Docking 📊 Binding Free Energy prediction ⚡ Advancing AI applications in real-world pipelines |
🚀 Dedicated to practical applications of AI technologies in drug discovery 🤝 Welcome friends and colleagues from all fields for communication and collaboration! |
- Qun Su, Kai Zhu, Qiaolin Gou, Jintu Zhang, Renling Hu, Yurong Li, Yongze Wang, Hui Zhang, Ziyi You, Linlong Jiang, Yu Kang, Jike Wang, Chang-Yu Hsieh, Tingjun Hou. A Scalable and Quantum-Accurate Foundation Model for Biomolecular Force Field via Linearly Tensorized Quadrangle Attention. (Nature Communications).
- Qun Su, Qiaolin Gou, Hui Zhang, Jike Wang, Huiyong Sun, Renling Hu, Rui Qin, Huanxiang Liu*, Tingjun Hou*, Yu Kang*. LaMGen: LLM-Based 3D Molecular Generation for Multi-Target Drug Design. (Nature Communications).
- Hui Zhang#, Xujun Zhang#, Qun Su#, Yangyang Zheng, Linlong Jiang, Kai Zhu, Qiaolin Gou, et al. MetalloDock: Decoding Metalloprotein–Ligand Interactions via Physics-Aware Deep Learning for Metalloprotein Drug Discovery. Journal of the American Chemical Society (2026).
- Qun Su, Jike Wang, Qiaolin Gou, Renling Hu, et al. Robust protein–ligand interaction modeling through integrating physical laws and geometric knowledge for absolute binding free energy calculation. Chemical Science.
- Qun Su, Hui Zhang, Qiaolin Gou, Huiyong Sun, Meijing Fang, et al. LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery. The Journal of Physical Chemistry Letters.
- Renling Hu, Jialu Wu, Qun Su, Shimeng Li, Yang Li, Tianyue Wang, Yu Kang, Tong Zhu, Chang-yu Hsieh, Tingjun Hou. LamNet: an alchemical-path-aware graph neural network to accelerate binding free energy calculations for drug discovery and beyond. National Science Review.
- Jike Wang, Rui Qin, Mingyang Wang, Meijing Fang, Yangyang Zhang, Yuchen Zhu, Qun Su, Qiaolin Gou, Chao Shen, et al. Token-Mol 1.0: tokenized drug design with large language models. Nature Communications.
- Qiaolin Gou, Qun Su#, Jike Wang, Hui Zhang, Huiyong Sun, Xujun Zhang, et al. ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction. Journal of Chemical Information and Modeling.
- Shicheng Chen, Odin Zhang, Chenran Jiang, Huifeng Zhao, Xujun Zhang, Mengting Chen, Yun Liu, Qun Su, Zhenxing Wu, Xinyue Wang, et al. Deep lead optimization enveloped in protein pocket and its application in designing potent and selective ligands targeting LTK protein. Nature Machine Intelligence.
- Yifei Liu, Yiheng Zhu, Jike Wang, Renling Hu, Chao Shen, Wanglin Qu, Gaoang Wang, Qun Su, Yuchen Zhu, et al. A Multi-Objective Molecular Generation Method Based on Pareto Algorithm and Monte Carlo Tree Search. Advanced Science.
- Jike Wang, Hao Luo, Rui Qin, Mingyang Wang, Xiaozhe Wan, Meijing Fang, Odin Zhang, Qiaolin Gou, Qun Su, Chao Shen, et al. 3DSMILES-GPT: 3D molecular pocket-based generation with token-only large language model. Chemical Science.
- Tianyue Wang, Xujun Zhang, Langcheng Wang, Odin Zhang, Jike Wang, Ercheng Wang, Jialu Wu, Renling Hu, Jingxuan Ge, Shimeng Li, Qun Su, Jiajun Yu, Tingjun Hou, Tong Zhu, Chang-Yu Hsieh, Yu Kang. AutoLoop is an autoregressive deep learning method for protein loop prediction with high accuracy. Cell Reports Physical Science.
- Rui Qin, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Dr. Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Dr. Jike Wang, Prof. Tingjun Hou, and Prof. Yu Kang. Revisiting Target-Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter. Advanced Science.
Let's explore the infinite possibilities of AI and Chemistry! ✨