I am an Tenure-Track Assistant Professor in the Global Institute of Future Technology (GIFT), Shanghai Jiao Tong University. Prior to that, I finished my Ph.D. in Computer Science at Sun Yat-Sen University, supervised by Yuedong Yang.
My research interests lie in deep learning, drug discovery, synthetic biology and computational biology. Check out our GENTEL Lab Website for a full list of research projects and publications.
I am currently seeking Postdocs, Ph.D. students, master students and undergraduates who share our passion in ML & AI for biomedicine.
Preprint
- Molecular Attributes Transfer from Non-Parallel Data Under Review 2022 arxiv
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction Under Review 2021 biorxiv | code
- Cross-modal Graph Contrastive Learning with Cellular Images Advanced Science 2024 Adv. Sci. | code
- A variational expectation-maximization framework for balanced multi-scale learning of protein and drug interactions Nature Communications 2024 Nat. Commun. | code
- Causal Subgraph Learning for Generalizable Inductive Relation Prediction SIGKDD Conference on Knowledge Discovery and Data Mining (KDD) 2024
- DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model Nature Communications 2024 Nat. Commu. | code
- TANKBind: Trigonometry-Aware Neural NetworKs for Drug-Protein Binding Structure Prediction Advances in Neural Information Processing Systems (NeurIPS) 2022 NeurIPS | code
- Accelerated rational PROTAC design via deep learning and molecular simulations Nature Machine Intelligence 2022 Nat. Mach. Intell | code
- Quantitative Evaluation of Explainable Graph Neural Networks for Molecular Property Prediction Patterns (Just accepted) 2022 Patterns / ICML XAI workshop | code
- Deep learning driven biosynthetic pathways navigation for natural products with BioNavi-NP Nature Communications 2022 Nat. Commun. | code
- Subgraph-aware Few Shot Inductive Link Prediction via Meta Learning IEEE Transactions on Knowledge and Data Engineering (TKDE) 2022 arxiv
- Communicative Knowledge Graph Attention Network for Inductive Drug-Gene Interaction Prediction IJCAI-2022 2022 IJCAI | code
- Structure-Aware Multimodal Deep Learning for Drug–Protein Interaction Prediction J. Chem. Inf. Model. 2022 JCIM | code
- Amelioration of Alzheimer’s disease pathology by mitophagy inducers identified via machine learning and a cross-species workflow Nature Biomedical Engineering 2022 Nat. Biomed. Eng.
- Precise estimation of residue relative solvent accessible area from Cα atom distance matrix using a deep learning method Bioinformatics 2022 Bioinfo.
- AlphaFold2-aware protein–DNA binding site prediction using graph transformer Briefings in Bioinformatics 2022 BIB | code
- Deep Scaffold Hopping with Multi-modal Transformer Neural Networks Journal of cheminformatics 2021 J. Cheminfo | code
- Meta Learning for Low Resource Molecular Optimization J. Chem. Inf. Model. 2021 JCIM | code
- Learning Attributed Graph Representation with Communicative Message Passing Transformer IJCAI 2021 IJCAI | code
- MTDsites: simultaneously predicting protein binding residues with multi-task deep neural network IEEE-ACM Transactions on Computational Biology and Bioinformatics 2021 TCBB
- DeepANIS: Predicting antibody paratope from concatenated CDR sequences by integrating bidirectional long-short-term memory and transformer neural networks IEEE International Conference on Bioinformatics and Biomedicine (BIBM) 2021 BIBM | code
- Deep learning Enables Accurate Diagnosis of Novel Coronavirus (COVID-19) with CT images IEEE-ACM Transactions on Computational Biology and Bioinformatics 2021 TCBB | code
- Structure-aware Protein Solubility Prediction From Sequence Through Graph Convolutional Network And Predicted Contact Map Journal of Cheminformatics 2021 J.Cheminfo | code
- Communicative Message Passing for Inductive Relation Reasoning Association for the Advancement of Artificial Intelligence (AAAI) 2021 arxiv | code
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering Systems Nature Machine Intelligence 2020 NMI | code
- PharmKG: A Dedicated Knowledge Graph Benchmark for Biomedical Data Mining Briefings in Bioinformatics 2020 Brief Bioinfo | code
- Biomedical Knowledge Graph of COVID-19: Construction and Applications Data Mining in Bioinformatics Workshop at KDD (spotlight) 2020 BioKDD
- Deep learning enables discovery of highly potent anti-osteoporosis natural products Eur. J. Med. Chem. 2020 EJMC
- RetroXpert: Decompose Retrosynthesis Prediction like A Chemist Advances in Neural Information Processing Systems (NeurIPS) 2020 NeurIPS | code
- Biomedical Knowledge Graph of COVID-19: Construction and Applications Data Mining in Bioinformatics Workshop at KDD (spotlight) 2020 BioKDD
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- SyntaLinker: Automatic Fragment Linking with Deep Conditional Transformer Neural Networks Chemical Science 2020 Chem. Sci | code
- Communicative Representation Learning on Attributed Molecular Graphs IJCAI-PRICAI 2020 2020 IJCAI (Oral) | code
- Predicting the Feasibility of Copper (I)-catalyzed Alkyne-AzideCycloaddition Reactions Using Recurrent Neural Network with Self-Attention Mechanism J. Chem. Inf. Model. 2020 JCIM | code
- Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks J. Chem. Inf. Model. 2019 JCIM | code
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering Systems ML4H NeurIPS Workshop at NeurIPS-2019 2019
- Identifying Structure-Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism J. Chem. Inf. Model. 2019 JCIM |
- QBMG: quasi-biogenic molecule generator with deep recurrent neural network J. Cheminfo. 2019 JC | code