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Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions
J. Arnold, , S. Käser, N. Singh, R.J. Bemish, M. Meuwly
Published in American Chemical Society
2020
PMID: 32700534
Volume: 124
   
Issue: 35
Pages: 7177 - 7190
Abstract
Machine learning based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested. The models are based on function-, kernel-, and grid-based representations of the reactant and product state distributions. All three methods predict final state distributions from explicit quasi-classical trajectory simulations with R2 > 0.998. Although a function-based approach is found to be more than two times better in computational performance, the grid-based approach is preferred in terms of prediction accuracy, practicability, and generality. For the function-based approach, the choice of parametrized functions is crucial and this aspect is explicitly probed for final vibrational state distributions. Applications of the grid-based approach to nonequilibrium, multitemperature initial state distributions are presented, a situation common to energy and state distributions in hypersonic flows. The role of such models in direct simulation Monte Carlo and computational fluid dynamics simulations is also discussed. Copyright © 2020 American Chemical Society.
About the journal
JournalJournal of Physical Chemistry A
PublisherAmerican Chemical Society
ISSN10895639