1. Orders-of-magnitude speedup in atmospheric chemistry modeling through neural network-based emulation
- Author
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Kelp, Makoto M., Tessum, Christopher W., and Marshall, Julian D.
- Subjects
FOS: Computer and information sciences ,Physics - Atmospheric and Oceanic Physics ,Statistics - Machine Learning ,Atmospheric and Oceanic Physics (physics.ao-ph) ,FOS: Physical sciences ,Machine Learning (stat.ML) ,Computational Physics (physics.comp-ph) ,Physics - Computational Physics - Abstract
Chemical transport models (CTMs), which simulate air pollution transport, transformation, and removal, are computationally expensive, largely because of the computational intensity of the chemical mechanisms: systems of coupled differential equations representing atmospheric chemistry. Here we investigate the potential for machine learning to reproduce the behavior of a chemical mechanism, yet with reduced computational expense. We create a 17-layer residual multi-target regression neural network to emulate the Carbon Bond Mechanism Z (CBM-Z) gas-phase chemical mechanism. We train the network to match CBM-Z predictions of changes in concentrations of 77 chemical species after one hour, given a range of chemical and meteorological input conditions, which it is able to do with root-mean-square error (RMSE) of less than 1.97 ppb (median RMSE = 0.02 ppb), while achieving a 250x computational speedup. An additional 17x speedup (total 4250x speedup) is achieved by running the neural network on a graphics-processing unit (GPU). The neural network is able to reproduce the emergent behavior of the chemical system over diurnal cycles using Euler integration, but additional work is needed to constrain the propagation of errors as simulation time progresses., Comment: Computer code for training the neural network emulator and the trained model (CSV and python scripts) and supplemental text and figures (PDF) are available by request by emailing corresponding author Christopher Tessum
- Published
- 2018
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