MACE: A Machine-learning Approach to Chemistry Emulation

Abstract

Abstract The chemistry of an astrophysical environment is closely coupled to its dynamics, the latter often found to be complex. Hence, to properly model these environments a 3D context is necessary. However, solving chemical kinetics within a 3D hydro simulation is computationally infeasible for even a modest parameter study. In order to develop a feasible 3D hydro-chemical simulation, the classical chemical approach needs to be replaced by a faster alternative. We present mace, a Machine-learning Approach to Chemistry Emulation, as a proof-of-concept work on emulating chemistry in a dynamical environment. Using the context of AGB outflows, we have developed an architecture that combines the use of an autoencoder (to reduce the dimensionality of the chemical network) and a set of latent ordinary differential equations (that are solved to perform the temporal evolution of the reduced features). Training this architecture with an integrated scheme makes it possible to successfully reproduce a full chemical pathway in a dynamical environment. mace outperforms its classical analog on average by a factor of 26. Furthermore, its efficient implementation in PyTorch results in a sublinear scaling with respect to the number of hydrodynamical simulation particles.