Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation

HIGHLIGHTS

• who: Yue Kong from the (UNIVERSITY) have published the Article: Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation, in the Journal: (JOURNAL)
• what: The authors proposed a new GNN model, RGMPNN, for chemical property prediction. Within the message-passing phase, when gathering messages from neighbor atoms, the model adopts the attention mechanism, which was proposed by Velickovic and Bengio et_al in constructing GAT model. Comparing the effects of GNN models and machine_learning models is not the focus of this work, so the authors don`t reproduce these machine_learning models . . .
  

   

  

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