Universal characteristics of chemical synthesis and property optimization

Abstract

A common goal in chemistry is to optimize a synthesis yield or the properties of a synthesis product by searching over a suitable set of variables (e.g., reagents, solvents, reaction temperature, etc.). Synthesis and property optimizations are regularly performed, yet simple reasoning implies that meeting these goals should be exceedingly difficult due to the large numbers of possible variable combinations that may be tested. This paper resolves this conundrum by showing that the explanation lies in the inherent attractive topology of the fitness landscape specifying the synthesis yield or property value as a function of the variables. Under simple physical assumptions, the landscape is shown to contain no suboptimal local extrema that could act as traps on the way to the optimal outcome. The literature contains broad evidence supporting this “OptiChem” theory. OptiChem theory implies that increasing the number of variables employed should result in more efficient and effective optimization, contrary to intuition.