Abstract:

Chemical systems—like those at work in the atmosphere, in combustion engines, in polymers, industrial reactors, or even in our own metabolism—can be pictured as networks of reactions. These networks are formally called chemical reaction networks. In this exchange, we will explore a way to represent these networks, using some modififations on the familiar idea of a graph. We would also look at how such networks can be built automatically and how we can uncover “routes” that lead from everyday starting molecules to more unusual or valuable ones. Along the way, we will consider how to make these searches reflect the reality of such chemical systems a bit more closely.