Xiaorui Wang

发表

An adaptive graph learning method for automated molecular interactions and properties predictions

Qifeng Bai, Huanxiang Liu, Shengyu Zhang, 2022, Nature Machine Intelligence.

ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery.

Jike Wang, Huiyong Sun, Tingjun Hou, 2022, Journal of medicinal chemistry.

Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays

Huanxiang Liu, Xiaojun Yao, Danfeng Shi, 2021, Journal of Computer-Aided Molecular Design.

RetroPrime: A Diverse, Plausible and Transformer-based Method for Single-Step Retrosynthesis Predictions

Huanxiang Liu, Jiezhong Qiu, Benben Liao, 2021 .

Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning

Tingjun Hou, Benben Liao, Jike Wang, 2021, Nature Machine Intelligence.

MetalProGNet: a structure-based deep graph model for metalloprotein–ligand interaction predictions

Jike Wang, Chang-Yu Hsieh, Tingjun Hou, 2023, Chemical science.

Molecular Generation with Reduced Labeling through Constraint Architecture

Jike Wang, Junmei Wang, Chang-Yu Hsieh, 2023, J. Chem. Inf. Model..

NeuralTPL: a deep learning approach for efficient reaction space exploration

Cheng-Yu Hsieh, Shengyu Zhang, Xin Li, 2021 .

Introducing block design in graph neural networks for molecular properties prediction

Huanxiang Liu, Xiaojun Yao, Pengyong Li, 2021 .

Predicting molecular properties based on the interpretable graph neural network with multistep focus mechanism

Huanxiang Liu, Yanan Tian, X. Yao, 2022, Briefings Bioinform..

CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules.

Xiaojun Yao, Yuquan Li, Xiaorui Wang, 2023, Journal of Chemical Information and Modeling.

Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning

Huanxiang Liu, Qing Ye, Zhenxing Wu, 2023, Research.

Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexes.

Ercheng Wang, Hongyan Du, Dejun Jiang, 2024, Physical chemistry chemical physics : PCCP.

Learning on topological surface and geometric structure for 3D molecular generation

Guangyong Chen, P. Pan, Gaoqi Weng, 2023, Nature Computational Science.

How Good Are Current Docking Programs at Nucleic Acid-Ligand Docking? A Comprehensive Evaluation.

Jike Wang, Chang-Yu Hsieh, Tingjun Hou, 2023, Journal of chemical theory and computation.

Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

Huanxiang Liu, Chang-Yu Hsieh, Hongyan Du, 2023, Research.

Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios.

Yu Kang, Xiaorui Wang, Huanxiang Liu, 2024, Journal of chemical information and modeling.

Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes

Dejun Jiang, Xujun Zhang, Yu Kang, 2024, J. Chem. Inf. Model..

A flexible data-free framework for structure-based de novo drug design with reinforcement learning

P. Pan, Dan Li, Hongyan Du, 2023, Chemical science.

Comprehensive assessment of protein loop modeling programs on large-scale datasets: prediction accuracy and efficiency

Guangyong Chen, P. Pan, Xujun Zhang, 2023, Briefings in bioinformatics.