Centuries of chemical knowledge accumulated from reactions performed by chemists has provided us a powerful means to analyze organic chemistry in its entirety. The chemical network – made up of millions of chemical substances (nodes) and reactions (edges) – not only tells us the history and current framework of organic chemistry, but also allows us to predict its evolution. Analyzing this chemical network could provides us with more insight into organic chemistry and solutions to industrial needs.

For over two centuries, chemists all over the world have applied their expertise and creativity to the synthesis of new molecules.   Today, this cumulative effort can be summarized most concisely as a large network of chemical reactions.  In this way, more than 10 million synthetic compounds  are connected to one another through an even greater number of chemical reactions, in which they participate.  Using this representation, the synthesis of one or more desirable chemicals from available starting materials can be described by a collection of “paths” along the reaction network.  Importantly, as the number and complexity of the desired chemical products increases, the number of possible paths – i.e., synthetic strategies – can become astronomically large.  Therefore, we have developed methods for identifying “optimal” reaction pathways within such complex networks.  Depending on the context, optimal pathways are those that minimize the cost of the chemical process, maximize its energy efficiency, or minimize its environmental impact.