Dejun Jiang

30 papers A* 1Journal 29
YearRankTypeTitle / Venue / Authors
2025 J jnl
A Unified Deep Graph Model for Identifying the Molecular Categories of Ligands Targeting Nuclear Receptors.
J. Chem. Inf. Model.
Kaimo Yang, Dejun Jiang, Qirui Deng, Sutong Xiang, Jingxuan Ge, Kexin Xu, Zhiliang Jiang, Zihao Wang, Chen Yin, Youqiao Qian, Tingjun Hou, Huiyong Sun
2025 J jnl
Comprehensive Evaluation of End-Point Free Energy Methods in DNA-Ligand Interaction Predictions.
J. Chem. Inf. Model.
Cuiyu Li, Hongyan Du, Chengwei Zhang, Wanying Huang, Xujun Zhang, Tianyue Wang, Dejun Jiang, Tingjun Hou, Ercheng Wang
2025 J jnl
Improving the predictive performance of binding affinities and poses for protein-cyclic peptide complexes through fine-tuned MM/PBSA(GBSA)-based methods.
Briefings Bioinform.
Huifeng Zhao, Jianxiang Huang, Gaoqi Weng, Dejun Jiang, Renling Hu, Yu Kang, Tingjun Hou
2025 J jnl
PepPCBench is a Comprehensive Benchmarking Framework for Protein-Peptide Complex Structure Prediction.
J. Chem. Inf. Model.
Silong Zhai, Huifeng Zhao, Jike Wang, Shaolong Lin, Tiantao Liu, Shukai Gu, Dejun Jiang, Huanxiang Liu, Yu Kang, Xiaojun Yao, Tingjun Hou
2025 J jnl
Pushing the boundaries of few-shot learning for low-data drug discovery with a Bayesian meta-learning hypernetwork framework.
Briefings Bioinform.
Jiacai Yi, Dejun Jiang, Chengkun Wu, Xiao-Chen Zhang, Weixing He, Wentao Zhao, Dong-Sheng Cao
2025 J jnl
Uncertainty-Aware Deep Learning and Structural Feature Analysis for Reliable Nephrotoxicity Prediction.
J. Chem. Inf. Model.
Jian-Wang Liu, Ke-Yi Liu, You-Chao Deng, Shao-Hua Shi, Xiang-Zheng Fu, Yue-Ping Jiang, Jing Fang, Qing Zhang, Dejun Jiang, Shao Liu, Dong-Sheng Cao
2024 J jnl
AttABseq: an attention-based deep learning prediction method for antigen-antibody binding affinity changes based on protein sequences.
Briefings Bioinform.
Ruofan Jin, Qing Ye, Jike Wang, Zheng Cao, Dejun Jiang, Tianyue Wang, Yu Kang, Wanting Xu, Chang-Yu Hsieh, Tingjun Hou
2024 J jnl
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes.
J. Chem. Inf. Model.
Huifeng Zhao, Dejun Jiang, Chao Shen, Jintu Zhang, Xujun Zhang, Xiaorui Wang, Dou Nie, Tingjun Hou, Yu Kang
2024 J jnl
Deep Lead Optimization: Leveraging Generative AI for Structural Modification.
CoRR
Odin Zhang, Haitao Lin, Hui Zhang, Huifeng Zhao, Yufei Huang, Yuansheng Huang, Dejun Jiang, Chang-Yu Hsieh, Peichen Pan, Tingjun Hou
2024 J jnl
DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery.
J. Chem. Inf. Model.
Chao Shen, Jianfei Song, Chang-Yu Hsieh, Dong-Sheng Cao, Yu Kang, Wenling Ye, Zhenxing Wu, Jike Wang, Odin Zhang, Xujun Zhang, Hao Zeng, Heng Cai, Yu Chen, Linkang Chen, Hao Luo, Xinda Zhao, Tianye Jian, Tong Chen, Dejun Jiang, Mingyang Wang, Qing Ye, Jialu Wu, Hongyan Du, Hui Shi, Yafeng Deng, Tingjun Hou
2024 J jnl
Enhancing Multi-species Liver Microsomal Stability Prediction through Artificial Intelligence.
J. Chem. Inf. Model.
Teng-Zhi Long, Dejun Jiang, Shao-Hua Shi, You-Chao Deng, Wenxuan Wang, Dong-Sheng Cao
2024 J jnl
Leveraging language model for advanced multiproperty molecular optimization via prompt engineering.
Nat. Mac. Intell.
Zhenxing Wu, Odin Zhang, Xiaorui Wang, Li Fu, Huifeng Zhao, Jike Wang, Hongyan Du, Dejun Jiang, Yafeng Deng, Dong-Sheng Cao, Chang-Yu Hsieh, Tingjun Hou
2024 A* conf
PPFLOW: Target-Aware Peptide Design with Torsional Flow Matching.
ICML
Haitao Lin, Odin Zhang, Huifeng Zhao, Dejun Jiang, Lirong Wu, Zicheng Liu, Yufei Huang, Stan Z. Li
2024 J jnl
PPFlow: Target-aware Peptide Design with Torsional Flow Matching.
CoRR
Haitao Lin, Odin Zhang, Huifeng Zhao, Dejun Jiang, Lirong Wu, Zicheng Liu, Yufei Huang, Stan Z. Li
2024 J jnl
Token-Mol 1.0: Tokenized drug design with large language model.
CoRR
Jike Wang, Rui Qin, Mingyang Wang, Meijing Fang, Yangyang Zhang, Yuchen Zhu, Qun Su, Qiaolin Gou, Chao Shen, Odin Zhang, Zhenxing Wu, Dejun Jiang, Xujun Zhang, Huifeng Zhao, Xiaozhe Wan, Zhourui Wu, Liwei Liu, Yu Kang, Chang-Yu Hsieh, Tingjun Hou
2024 J jnl
TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A*02:01 and Antigen Peptides.
J. Chem. Inf. Model.
Nanqi Hong, Dejun Jiang, Zhe Wang, Huiyong Sun, Hao Luo, Lingjie Bao, Mingli Song, Yu Kang, Tingjun Hou
2023 J jnl
Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation?
CoRR
Haotian Zhang, Jintu Zhang, Huifeng Zhao, Dejun Jiang, Yafeng Deng
2023 J jnl
Landslide Monitoring along the Dadu River in Sichuan Based on Sentinel-1 Multi-Temporal InSAR.
Sensors
Huibao Huang, Shujun Ju, Wei Duan, Dejun Jiang, Zhiliang Gao, Heng Liu
2023 J jnl
Learning on topological surface and geometric structure for 3D molecular generation.
Nat. Comput. Sci.
Odin Zhang, Tianyue Wang, Gaoqi Weng, Dejun Jiang, Ning Wang, Xiaorui Wang, Huifeng Zhao, Jialu Wu, Ercheng Wang, Guangyong Chen, Yafeng Deng, Peichen Pan, Yu Kang, Chang-Yu Hsieh, Tingjun Hou
2023 J jnl
TB-IECS: an accurate machine learning-based scoring function for virtual screening.
J. Cheminformatics
Xujun Zhang, Chao Shen, Dejun Jiang, Jintu Zhang, Qing Ye, Lei Xu, Tingjun Hou, Peichen Pan, Yu Kang
2022 J jnl
An adaptive graph learning method for automated molecular interactions and properties predictions.
Nat. Mach. Intell.
Yuquan Li, Chang-Yu Hsieh, Ruiqiang Lu, Xiaoqing Gong, Xiaorui Wang, Pengyong Li, Shuo Liu, Yanan Tian, Dejun Jiang, Jiaxian Yan, Qifeng Bai, Huanxiang Liu, Shengyu Zhang, Xiaojun Yao
2022 J jnl
Knowledge-based BERT: a method to extract molecular features like computational chemists.
Briefings Bioinform.
Zhenxing Wu, Dejun Jiang, Jike Wang, Xujun Zhang, Hongyan Du, Lurong Pan, Chang-Yu Hsieh, Dongsheng Cao, Tingjun Hou
2022 J jnl
Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.
Briefings Bioinform.
Dejun Jiang, Huiyong Sun, Jike Wang, Chang-Yu Hsieh, Yuquan Li, Zhenxing Wu, Dong-Sheng Cao, Jian Wu, Tingjun Hou
2021 J jnl
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models.
J. Cheminformatics
Dejun Jiang, Zhenxing Wu, Chang-Yu Hsieh, Guangyong Chen, Ben Liao, Zhe Wang, Chao Shen, Dong-Sheng Cao, Jian Wu, Tingjun Hou
2021 J jnl
Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets.
Briefings Bioinform.
Zhenxing Wu, Minfeng Zhu, Yu Kang, Elaine Lai-Han Leung, Tailong Lei, Chao Shen, Dejun Jiang, Zhe Wang, Dong-Sheng Cao, Tingjun Hou
2021 J jnl
Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method.
Briefings Bioinform.
Zhenxing Wu, Dejun Jiang, Chang-Yu Hsieh, Guangyong Chen, Ben Liao, Dong-Sheng Cao, Tingjun Hou
2021 J jnl
Identification of active molecules against Mycobacterium tuberculosis through machine learning.
Briefings Bioinform.
Qing Ye, Xin Chai, Dejun Jiang, Liu Yang, Chao Shen, Xujun Zhang, Dan Li, Dong-Sheng Cao, Tingjun Hou
2021 J jnl
Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning.
Nat. Mach. Intell.
Jike Wang, Chang-Yu Hsieh, Mingyang Wang, Xiaorui Wang, Zhenxing Wu, Dejun Jiang, Benben Liao, Xujun Zhang, Bo Yang, Qiaojun He, Dongsheng Cao, Xi Chen, Tingjun Hou
2021 J jnl
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations.
J. Chem. Inf. Model.
Ercheng Wang, Weitao Fu, Dejun Jiang, Huiyong Sun, Junmei Wang, Xujun Zhang, Gaoqi Weng, Hui Liu, Peng Tao, Tingjun Hou
2020 J jnl
ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning.
J. Cheminformatics
Dejun Jiang, Tailong Lei, Zhe Wang, Chao Shen, Dong-Sheng Cao, Tingjun Hou