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Workshop: NeurIPS 2023 Workshop: Machine Learning and the Physical Sciences

Speeding up astrochemical reaction networks with autoencoders and neural ODEs

Tobias Buck · Immanuel Felix Sulzer


In astrophysics, solving complex chemical reaction networks is essential but computationally demanding due to the high dimensionality and stiffness of the ODE systems. Traditional approaches for reducing computational load are often specialized to specific chemical networks and require expert knowledge. This paper introduces a machine learning-based solution employing autoencoders for dimensionality reduction and a latent space neural ODE solver to accelerate astrochemical reaction network computations. Additionally, we propose a cost-effective latent space linear function solver as an alternative to neural ODEs. These methods are assessed on a dataset comprising 29 chemical species and 224 reactions. Our findings demonstrate that the neural ODE achieves a 55x speedup over the baseline model while maintaining significantly higher accuracy by up to two orders of magnitude reduction in relative error. Furthermore, the linear latent model enhances accuracy and achieves a speedup of up to 4000x compared to standard methods.

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