Classification of Biochemical Pathway Robustness with Neural Networks for Graphs

Dynamical properties of biochemical pathways are often assessed by performing numerical (ODE-based) or stochastic simulations. These methods are often computationally very expensive and require reliable quantitative parameters, such as kinetic constants and initial concentrations, to be available. Biochemical pathways are often represented as graphs, in which nodes and edges give a qualitative description of the modeled reactions, while node and edge labels provide quantitative details such as kinetic and stoichiometric parameters.