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Preserving Composition and Crystal Structures of Chemical Compounds in Atomic Embedding.
Yifan Ding
Daheng Wang
Tim Weninger
Meng Jiang
Published in:
IEEE BigData (2019)
Keyphrases
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chemical compounds
structural features
drug discovery
graph data
graph databases
graph kernels
biological networks
data structure
similarity measure
social network analysis
subgraph isomorphism