A new method is presented on how to calculate molecular complexity for chemical reactions by the fractal dimension of educts and products. Two pathways total synthesis strychnine were compared. Significant differences in two reflected reaction complexity. These results demonstrate that a powerful measure group beyond substructural changes.

Reaction optimization is challenging and traditionally delegated to domain experts who iteratively propose increasingly optimal experiments. Problematically, the reaction landscape complex often requires hundreds of experiments reach convergence, representing an enormous resource sink. Bayesian (BO) algorithm that recommends next experiment based on previous observations has recently gained con...