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Preserving Composition and Crystal Structures of Chemical Compounds in Atomic Embedding.

Yifan DingDaheng WangTim WeningerMeng Jiang
Published in: IEEE BigData (2019)
Keyphrases
  • chemical compounds
  • structural features
  • drug discovery
  • graph data
  • graph databases
  • graph kernels
  • biological networks
  • data structure
  • similarity measure
  • social network analysis
  • subgraph isomorphism