Catalytic processes rely on the control of complex competing multi-step chemical reactions networks (CRNs) . The core of a CRN consists of a set of species S linked by a set of reactions R defined by properties P, usually including, but not limited to their reaction and activation energy . For processes where the list of elementary steps can be hand-generated, density functional theory (DFT) can provide linear reaction profiles. But as network complexity grows , this approach finds its limits and it is necessary to leverage the CRNs abstract mathematical foundations .