Complex chemical systems play a critical role in many important applications such as astrophysics , batteries interface , polymer science , and fuel combustion . The design of the specific outcomes for these systems -such as in which quantity a specific molecule is present -is often of interest, but this type of optimization often requires a large number of experiments and is time consuming. Atomistic simulations have long allowed the investigation of such complex systems with atomic scale accuracy, which lead to a better understanding of the mechanism of evolution in these systems, such as reaction rates. However, atomistic simulations are limited computationally as they can only be performed for timescales ranging from tens of picoseconds (for ab initio Molecular Dynamics (MD)) to tens of nanoseconds for classical MD.