Chemical Reaction Networks

Chemical networks describe the web of intermediates between reactants and products, increasing exponentially with tree depth. In this work, we identify "optimal" reaction pathways to navigate such pathways based on differing criteria - minimizing cost, maximizing energy efficiency, minimizing environmental impact, amongst others. 

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 vast 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. 

 

Schreck, John S., Connor W. Coley, and Kyle JM Bishop. Learning retrosynthetic planning through simulated experience. ACS central science 5.6 970-981 (2019).

M. Kowalik, C.M. Gothard, A.M. Drews, N.A. Gothard, B.A. Grzybowski, K.J.M. Bishop, Parallel optimization of synthetic pathways within the network of organic chemistryAngew. Chem. Int. Ed. 51, 7928-7932 (2012).

B.A. Grzybowski, K.J.M. Bishop, B. Kowalczyk, C.E. Wilmer, The ‘wired’ universe of organic chemistry Nature Chem. 1, 31-36 (2009).