NeuralPDR: Neural Differential Equations as surrogate models for Photodissociation Regions

Computational astrochemical models are essential for helping us interpret and understand the observations of different astrophysical environments. In the age of high-resolution telescopes such as JWST and ALMA, the substructure of many objects can be resolved, raising the need for astrochemical modeling at these smaller scales, meaning that the simulations of these objects need to include both the physics and chemistry to accurately model the observations. The computational cost of the simulations coupling both the three-dimensional hydrodynamics and chemistry is enormous, creating an opportunity for surrogate models that can effectively substitute the chemical solver. In this work we present surrogate models that can replace the original chemical code, namely Latent Augmented Neural Ordinary Differential Equations. We train these surrogate architectures on three datasets of increasing physical complexity, with the last dataset derived directly from a three-dimensional simulation of a molecular cloud using a Photodissociation Region (PDR) code, 3D-PDR. We show that these surrogate models can provide speedup and reproduce the original observable column density maps of the dataset. This enables the rapid inference of the chemistry (on the GPU), allowing for the faster statistical inference of observations or increasing the resolution in hydrodynamical simulations of astrophysical environments.

3D-PDR Orion dataset and NeuralPDR: Neural Differential Equations for Photodissociation Regions

We present a novel dataset of simulations of the photodissociation region (PDR) in the Orion Bar and provide benchmarks of emulators for the dataset. Numerical models of PDRs are computationally expensive since the modeling of these changing regions requires resolving the thermal balance and chemical composition along a line-of-sight into an interstellar cloud. This often makes it a bottleneck for 3D simulations of these regions. In this work, we provide a dataset of 8192 models with different initial conditions simulated with 3D-PDR. We then benchmark different architectures, focusing on Augmented Neural Ordinary Differential Equation (ANODE) based models (Code be found at https://github.com/uclchem/neuralpdr). Obtaining fast and robust emulators that can be included as preconditioners of classical codes or full emulators into 3D simulations of PDRs.