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Paper · 2405.03274 · 2024

MACE: A Machine learning Approach to Chemistry Emulation

arXiv · PDF · Open in the Atlas

Code that ran

We lifted 10 functions out of this paper's own repositories and ran 7 of them in a sandbox. "Ran" means the function executed on a synthesized input and returned a value. It is not a reproduction of the paper's results.

RepositoryRoleRan
silkemaes/mace canonical 7 of 10
FunctionStatusWhere it lives
abs_loss Ran silkemaes/mace/src/mace/loss.py
pointer only (licence: GPL-3.0) · get_code("7dd64041a8310470")
get_overview Ran silkemaes/mace/src/mace/autoencoder.py
pointer only (licence: GPL-3.0) · get_code("249b18110f2e4f01")
grd_loss Ran silkemaes/mace/src/mace/loss.py
pointer only (licence: GPL-3.0) · get_code("a25ff12396cc2234")
idn_loss Ran silkemaes/mace/src/mace/loss.py
pointer only (licence: GPL-3.0) · get_code("634d4238b12769d7")
makeOutputDir Ran silkemaes/mace/src/mace/utils.py
pointer only (licence: GPL-3.0) · get_code("19882eabc66d9306")
relative_error Ran silkemaes/mace/src/mace/utils.py
pointer only (licence: GPL-3.0) · get_code("3f3c971a64f96ec8")
temp Ran silkemaes/mace/src/mace/utils.py
pointer only (licence: GPL-3.0) · get_code("cc30158bd0aa98c5")
evaluate Not yet run silkemaes/mace/src/mace/integrated.py
pointer only (licence: GPL-3.0) · get_code("7151d9f9b77d6ff0")
run_epoch Not yet run silkemaes/mace/src/mace/integrated.py
pointer only (licence: GPL-3.0) · get_code("285f1ac98285b98b")
run_epoch Not yet run silkemaes/mace/src/mace/local.py
pointer only (licence: GPL-3.0) · get_code("597c215894f54d25")

Repositories linked to this paper

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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 a 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 analogue on average by a factor 26. Furthermore, its efficient implementation in PyTorch results in a sub-linear scaling with respect to the number of hydrodynamical simulation particles.

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The same record, over MCP at https://syntology.ai/mcp:

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have("2405.03274")

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