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MD-GNN: A Mechanism-Data-driven Graph Neural Network for Molecular Properties Prediction and New Material Discovery

Saian Chen,Aziguli Wulamu,Qiping Zou, Han Zheng,Li Wen,Xi Guo, Han Chen,Taohong Zhang, Ying Zhang

JOURNAL OF MOLECULAR GRAPHICS & MODELLING（2023）

Cited 9|Views4
Key words
Molecule properties prediction,New material discovery,Mechanism -data -driven,Graph neural network,Machine learning
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