Predicting unknown binary compounds from the view of complex network

Abstract

Consider chemical elements as a system, we create an undirected chemical network with 99 elements and 1916 edges from Chemspider, a website that provide search engines to collect compounds. Using this network and the network that we used in our previous work with 97 elements and 2198 edges, we found that RootedPageRank, a link prediction tool in complex network, can be used to predict potential binary compounds, because the changing trend of PageRank probability of each element in these networks all follow the periodic law, despite of the difference of scale of these networks. The accuracy test indicates that at least 7 among top 10 predicted compoundss in one network can be verified using the compoundss in the other network or in other chemical database, proving that this method can be used to provide guidance in finding potential binary compounds, suggesting that we can study chemical properties from the view of complex network.