Graph Embedding of Almost Constant Large Graphs

In some machine learning applications, graphs tend to be composed of a large number of tiny almost constant sub-structures. The current embedding methods are not prepared for this type of graphs and thus, their representational power tends to be very low. Our aim is to define a new graph embedding, called GraphFingerprint, that considers this specific type of graphs. The three-dimensional characterisation of a chemical metal-oxide nanocompound easily fits in these types of graphs, which nodes are atoms and edges are their bonds. Our graph embedding method has been used to predict the toxicity of these nanocompounds, achieving a high accuracy compared to other embedding methods.