Reaction Networks Resemble Low-Dimensional Regular Lattices.

The computational exploration, manipulation, and design of complex chemical reactions face fundamental challenges related to the high-dimensional nature of potential energy surfaces (PESs) that govern reactivity. Accurately modeling complex reactions is crucial for understanding the chemical processes involved in, for example, organocatalysis, autocatalytic cycles, and one-pot molecular assembly. Our prior research demonstrated that discretizing PESs using heuristics based on bond breaking and bond formation produces a reaction network representation with a low-dimensional structure (metric space). We now find that these stoichiometry-preserving reaction networks possess additional, though approximate, structure and resemble low-dimensional regular lattices with a small amount of random edge rewiring. The heuristics-based discretization thus generates a nonlinear dimensionality reduction by a factor of 10 with an