Shaorui Sun

12PUBLICATIONS
4CO-AUTHORS
Decision makingNonlinear optics and spectroscopyCheminformatics and quantitative structure-activity relationshipsBiomolecular modelling and designElectrochemical energy storage and conversion
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Publications (12)

|Jul 02, 2026
HCGT-PL: a heterogeneous contrastive graph transformer unifying protein-ligand affinity prediction and structure-based virtual screening.

|Aug 04, 2025
An explainable "family bucket" model for simultaneous prediction of K-edge XANES for multiple light transition metals.

Chenyu Huang, Yunjiang Zhang, Shuyuan Li

|Feb 06, 2025
CL-GNN: Contrastive Learning and Graph Neural Network for Protein-Ligand Binding Affinity Prediction.

Yunjiang Zhang, Chenyu Huang, Yaxin Wang

|Feb 22, 2024
Machine Learning for Sequence and Structure-Based Protein-Ligand Interaction Prediction.

Yunjiang Zhang, Shuyuan Li, Kong Meng

|Jan 03, 2024
The DFT and Machine Learning Method Accelerated the Discovery of DMSCs with High ORR and OER Catalytic Activities.

Zhaolin Fang, Shuyuan Li, Yunjiang Zhang

|Dec 20, 2023
Green Synthesis of CoZn-Based Metal-Organic Framework (CoZn-MOF) from Waste Polyethylene Terephthalate Plastic As a High-Performance Anode for Lithium-Ion Battery Applications.

Yaxin Wang, Kong Meng, Huimin Wang

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Frequent Collaborators

2 joint publications

Qing Yuan

2 joint publications

Hong He

1 joint publications

Wen Yang

1 joint publications

Renjie Chen