Pengfei Liu (刘朋飞) is a Ph.D. candidate at the National Supercomputing Center in Guangzhou (NSCC-GZ) and the School of Computer Science and Engineering (CSE), Sun Yat-sen University (SYSU), under the supervision of Associate Professor Jun Tao. Pengfei Liu concurrently serves as an intern at Peng Cheng Laboratory PCL and is a member of the Peng Cheng Cloud-brain Project PCL-brain, mentored by Dr. Zhixiang Ren.
AI for Science and Interpretability: Harnessing large-scale intelligent computing systems and cutting-edge deep learning technologies, including multi-modal large language models, to advance intelligent decision-making in molecular science. This approach enhances the accuracy and reliability of applications such as molecular design, medicinal chemistry, and toxicological analysis. By integrating visual analytics and leveraging knowledge priors, it improves model interpretability and strengthens the scientific credibility of outcomes.
🔥 News
- 2025.05: 🎉🎉 The paper about chemical reaction predictions is accepted by EAAI 2025. Thanks for all collaborators!
- 2025.03: 🎉🎉 The paper about discovery of bioactive constituents is accepted by TCBB 2025. Thanks for all collaborators!
- 2025.01: 🎉🎉 Nature Machine Intelligence! Our work on a quantitative analysis of large language models has been published.
- 2024.10: 🎉🎉 The research about drug-drug interaction prediction is accepted by ACM-BCB 2024. Thanks for all collaborators!
- 2024.05: 🎉🎉 The survey about molecular property prediction is accepted by BDMA 2024. Thanks for all collaborators!
- 2024.02: 🎉🎉 The paper about cytokine expression patterns is accepted by CBAC 2024. Thanks for all collaborators!
- 2024.01: 🎉🎉 The multi-modal molecular model GIT-Mol is accepted by CIBM 2024. Thanks for all collaborators!
📝 Publications
A quantitative analysis of knowledge-learning preferences in large language models in molecular science
Nature Machine Intelligence, 中科院1区TOP, SCI-Q1 IF=18.8
Pengfei Liu, Jun Tao, Zhixiang Ren*
Project | 
A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions
Engineering Applications of Artificial Intelligence, 中科院一区Top, SCI-Q1 IF=7.5
Pengfei Liu, Jun Tao, Zhixiang Ren*
Project | 
Identification of bioactive constituents for colitis from traditional Chinese medicine prescription via deep neural network
IEEE-ACM Transactions on Computational Biology and Bioinformatics, SCI-Q1 IF=3.6
Zhixiang Ren, Yiming Ren, Pengfei Liu, Qi Shu, Huijuan Ma, Huan Xu*
GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text
Computers in Biology and Medicine, 中科院数学与计算生物学1区, SCI-Q1 IF=7.0
Pengfei Liu, Yiming Ren, Jun Tao, Zhixiang Ren*
Dynamic Knowledge-Prior for Few-Shot Drug-Drug Interaction Events Prediction
Proceedings of the 15th ACM International Conference on Bioinformatics, Computational Biology and Health Informatics; Top-tier bioinformatics conference; EI-indexed
Pengfei Liu, Yiming Ren, Jun Tao, Zhixiang Ren*
The Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey
Big Data Mining and Analytics, 中科院一区Top, SCI-Q1 IF=7.7
Taojie Kuang, Pengfei Liu, Zhixiang Ren*
Cytokine expression patterns: A single-cell RNA sequencing and machine learning based roadmap for cancer classification
Computational Biology and Chemistry, SCI-Q2 IF=2.6
Zhixiang Ren, Yiming Ren, Pengfei Liu, Huan Xu*
📖 Educations
- 2022.09 - Now, the Ph.D. student in the School of Computer Science and Engineering, Sun Yat-sen University.
- 2017.09 - 2019.06, the undergraduate student in the School of Computer Science and Technology, Wuhan University.
💻 Internships
- 2023.01 - Now, Peng Cheng Laboratory, Shenzhen, China.