METHOD FOR IDENTIFYING ISOMERISM GRAPH AND MOLECULAR SPATIAL STRUCTURAL PROPERTY, DEVICE, AND COMPUTER APPARATUS

摘要

The disclosure discloses a method and an apparatus for identifying a heterogeneous graph and a property corresponding to a molecular space structure and a computer device. The method includes: characterizing a topology structure included in a heterogeneous graph to generate feature information; generating feature vectors corresponding to key nodes on the topology structure included in the heterogeneous graph according to sampling information obtained by sampling the heterogeneous graph and the feature information; aggregating the feature vectors to generate a graph representation vector corresponding to the heterogeneous graph; and classifying the heterogeneous graph according to the graph representation vector to obtain a classification prediction result of the heterogeneous graph.