Zhao Pengcheng (赵鹏程)

Postdoc (2026)

Research Interests

  • Artificial intelligence and big data processing
  • Chemical synthesis prediction and retrosynthesis prediction
  • Computational chemistry
  • Traditional Chinese Medicine (TCM) and drug discovery

Education

  • Ph.D. in Biomedical Engineering, School of Life Sciences, Northwestern Polytechnical University, Xi’an (2022.04 - 2026.06)
  • M.Eng. in Bioengineering, School of Life Sciences, Northwestern Polytechnical University, Xi’an (2019.06 - 2022.03)
  • B.Eng. in Pharmaceutical Engineering, School of Life Sciences, Lanzhou University of Technology, Lanzhou (2014.09 - 2018.06)

Honors & Awards

  • National Scholarship, Ph.D. (2025)
  • Second-Class Scholarship, Ph.D., Northwestern Polytechnical University (2023, 2024)
  • First-Class Scholarship, Ph.D., Northwestern Polytechnical University (2022)
  • Outstanding Graduate, Master’s Degree, Northwestern Polytechnical University (2022)

Publications before joining the lab

# co-first author

  1. Zhao P C, Wei X X, Wang Q, et al. Single-step retrosynthesis prediction via multitask graph representation learning. Nature Communications, 2025, 16(1): 814.
  2. Zhao P C, Wei X X, Wang Q, et al. MTGGF: A metabolism type-aware graph generative model for molecular metabolite prediction. Interdisciplinary Sciences: Computational Life Sciences, 2025: 1-13.
  3. Zhao P C, Lin L, Wu M, et al. Targets preliminary screening for the fresh natural drug molecule based on cosine-correlation and similarity-comparison of local network. Journal of Translational Medicine, 2022, 20(1): 67.
  4. Zhao P C, Wang H Y, Wu Z Y, et al. Interpretable side reaction detection via atom representations derived from multi-tier reaction perspectives. Communications Chemistry. (Accepted)
  5. Zhao P C, Zhou H Z, Wang Q, et al. A comprehensive survey of AI-based retrosynthesis planning: datasets, models, and tools. The Innovation Informatics, 2026, 2: 100026.
  6. Chen P#, Zhao P C#, Hu M, et al. HnRNP A2/B1 as a potential anti-tumor target for triptolide based on a simplified thermal proteome profiling method using XGBoost. Phytomedicine, 2023, 117: 154929.
  7. Lin L, Zhao P C, Chen Z, et al. Identification strategy of cold and hot properties of Chinese herbal medicines based on artificial intelligence and biological experiments. Chinese Medical Journal, 2025, 138(06): 745-747.
  8. Du B X, Zhao P C, Zhu B, et al. MLGL-MP: a multi-label graph learning framework enhanced by pathway interdependence for metabolic pathway prediction. Bioinformatics, 2022, 38(1): i325-i332.
  9. Wu Z Y, Zhao P C, Li J N, et al. Unlocking molecular optimization potential by leveraging active learning for scaffold-preserving optimization with ALMO. Expert Systems with Applications, 2026, 310: 131203.
  10. Wu Z Y, Zhao P C, Li J N, et al. DFRL-Mol: A dual-stage framework of reinforcement learning for multi-scenario molecule optimization. Briefings in Bioinformatics. (Accepted)
  11. Li L, Lin L, Wen B, Zhao P C, et al. Promising natural medicines for the treatment of high-altitude illness. High Altitude Medicine & Biology, 2023, 24(3): 175-185.
  12. Li J N, Yang G, Zhao P C, et al. CProMG: controllable protein-oriented molecule generation with desired binding affinity and drug-like properties. Bioinformatics, 2023, 39(Supplement_1): i326-i336.
  13. Zhu B, Xu Y, Zhao P C, et al. NNAN: Nearest neighbor attention network to predict drug-microbe associations. Frontiers in Microbiology, 2022, 13: 846915.
  14. Wang L, Guo J, Wang Y, Zhao P C, et al. Anti-inflammatory effects of Chaishi Tuire Granules on influenza A treatment by mediating TRAF6/MAPK14 axis. Frontiers in Medicine, 2022, 9: 943681.

Patents

  1. Shi J Y, Zhao P C, Wei X X, Wang Q, Zhu B. Single-step retrosynthesis prediction method for small molecules based on an atomic feature transfer network. CN115966263A, 2025. (Granted)
  2. Shi J Y, Li J N, Yang G, Zhao P C, Wei X X. Controllable design method of novel active small molecules based on protein structure. CN116758978A, 2025. (Published)
  3. Li Z F, Zhao P C, Wang H Y. Protecting-group discrimination method for chemical reactions based on attention networks. CN202411517832.0, 2025. (Published)
  4. Shi J Y, Zhao P C, Xu Y, Zhu B. Drug-target interaction prediction method based on nearest-neighbor attention networks. CN113421658B, 2024. (Transferred)
  5. Shi J Y, Du B X, Zhao P C, Zhu B, Xu Y, Yang G, Qin Y. Metabolic pathway prediction method based on label correlation and graph representation learning. CN114927173B, 2024. (Granted)
  6. Shi J Y, Zhao P C, Lu C. Cold-start screening method for target proteins of natural drug molecules. CN113160878B, 2022. (Granted)

References