Wolfram Library Archive

Courseware Demos MathSource Technical Notes
All Collections Articles Books Conference Proceedings

Molecular Evolution

Robert Nachbar
Organization: Merck Research Laboratories
Journal / Anthology

Genetic Programming 1998, 3rd Annual Conference
Year: 1998
Page range: 246-253

A simple hierarchical data structure (tree) and associated set of algorithms (written in Mathematica) have been developed that permit the direct manipulation of the topology of a molecule while simultaneously maintaining valid chemical valence. Coupled with a genetic algorithm optimization engine, these computational tools can be used to optimize chemical structures under the guidance of an appropriate fitness function. A detailed study of the factors that influence the performance of the method revealed that it is strongly dependent on the size and complexity of the evolved chemical structures. The effects of population size and choice of genetic operators are much smaller. The results of an exploration into the discovery of average molecular structures using this methodology is also described.

*Science > Chemistry