Directed Graph Attention Neural Network Utilizing 3D Coordinates for Molecular Property Prediction

  title={Directed Graph Attention Neural Network Utilizing 3D Coordinates for Molecular Property Prediction},
  author={Chen Qian and Yunhai Xiong and Xiang Chen},
The prosperity of computer vision (CV) and natural language procession (NLP) in recent years has spurred the development of deep learning in many other domains. The advancement in machine learning provides us with an alternative option besides the computationally expensive density functional theories (DFT). Kernel method and graph neural networks have been widely studied as two mainstream methods for property prediction. The promising graph neural networks have achieved comparable accuracy to… 
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