Coal molecular structure construction by genetic algorithm

It has been clarified that the coal molecular consists of the following three components: the aromatic class cluster, the bridge connecting the aromatic class cluster, and the end permutation radical. In this paper, we propose a method of constructing the molecular structure using the genetic algorithm (GA). In this method, the chromosomes are expressed in the form of graphs. At the crossover operation, partial graph of one parent is kept and the nodes in the rest graph inherit connectivity of nodes from the other parent. The evaluation function is determined based on the heuristics of chemists as "the density of the coal molecular is averagely uniform". From the result of experiments carried out with structures constructed from real coal data, it is shown that our method is effective to estimate the coal molecular structure.