Learning Closed Sets of Labeled Graphs for Chemical Applications

  title={Learning Closed Sets of Labeled Graphs for Chemical Applications},
  author={Sergei O. Kuznetsov and Mikhail V. Samokhin},
Similarity of graphs with labeled vertices and edges is naturally defined in terms of maximal common subgraphs. To avoid computation overload, a parameterized technique for approximation of graphs and their similarity is used. A lattice-based method of binarizing labeled graphs that respects the similarity operation on graph sets is proposed. This method allows one to compute graph similarity by means of algorithms for computing closed sets. Results of several computer experiments in predicting… CONTINUE READING

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