Understanding Molecular Abundances in Star-Forming Regions Using Interpretable Machine Learning

TL;DR

This paper employs interpretable machine learning, specifically SHAP, combined with neural network emulators, to analyze and identify key physical parameters influencing molecular abundances in star-forming regions, revealing new chemical insights.

Contribution

It introduces a novel approach using SHAP and neural network emulators to interpret astrochemical models, clarifying parameter influences on molecular abundances.

Findings

O and CO abundances depend on metallicity.

NH3 abundance is strongly temperature-dependent with two regimes.

HCN/HNC ratio can serve as a cosmic thermometer.

Abstract

Astrochemical modelling of the interstellar medium typically makes use of complex computational codes with parameters whose values can be varied. It is not always clear what the exact nature of the relationship is between these input parameters and the output molecular abundances. In this work, a feature importance analysis is conducted using SHapley Additive exPlanations (SHAP), an interpretable machine learning technique, to identify the most important physical parameters as well as their relationship with each output. The outputs are the abundances of species and ratios of abundances. In order to reduce the time taken for this process, a neural network emulator is trained to model each species' output abundance and this emulator is used to perform the interpretable machine learning. SHAP is then used to further explore the relationship between the physical features and the abundances for the various species and ratios we considered. \ce{H2O} and CO's gas phase abundances are found to strongly depend on the metallicity. \ce{NH3} has a strong temperature dependence, with there being two temperature regimes (< 100 K and > 100K). By analysing the chemical network, we relate this to the chemical reactions in our network and find the increased temperature results in increased efficiency of destruction pathways. We investigate the HCN/HNC ratio and show that it can be used as a cosmic thermometer, agreeing with the literature. This ratio is also found to be correlated with the metallicity. The HCN/CS ratio serves as a density tracer, but also has three separate temperature-dependence regimes, which are linked to the chemistry of the two molecules.