Corpus ID: 219636268

Weisfeiler-Lehman Embedding for Molecular Graph Neural Networks

  title={Weisfeiler-Lehman Embedding for Molecular Graph Neural Networks},
  author={Katsuhiko Ishiguro and Kenta Oono and K. Hayashi},
  • Katsuhiko Ishiguro, Kenta Oono, K. Hayashi
  • Published 2020
  • Computer Science, Mathematics
  • ArXiv
  • A graph neural network (GNN) is a good choice for predicting the chemical properties of molecules. Compared with other deep networks, however, the current performance of a GNN is limited owing to the “curse of depth.” Inspired by longestablished feature engineering in the field of chemistry, we expanded an atom representation using Weisfeiler-Lehman (WL) embedding, which is designed to capture local atomic patterns dominating the chemical properties of a molecule. In terms of representability… CONTINUE READING

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