Articles | Volume 14, issue 7
Geosci. Model Dev., 14, 4713–4730, 2021
Geosci. Model Dev., 14, 4713–4730, 2021

Model evaluation paper 29 Jul 2021

Model evaluation paper | 29 Jul 2021

DecTree v1.0 – chemistry speedup in reactive transport simulations: purely data-driven and physics-based surrogates

Marco De Lucia and Michael Kühn

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Cited articles

Altmann, R.: Index reduction for operator differential-algebraic equations in elastodynamics, J. Appl. Math. Mech., 93, 648–664,, 2013. a
Altmann, R. and Heiland, J.: Finite element decomposition and minimal extension for flow equations, ESAIM Math. Model. Numer. Anal., 49, 1489–1509,, 2015. a
Appelo, C. A. J., Parkhurst, D. L., and Post, V. E. A.: Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures, Geochim. Cosmochim. Ac., 125, 49–67,, 2013. a, b
Beisman, J. J., Maxwell, R. M., Navarre-Sitchler, A. K., Steefel, C. I., and Molins, S.: ParCrunchFlow: an efficient, parallel reactive transport simulation tool for physically and chemically heterogeneous saturated subsurface environments, Comput. Geosci., 19, 403–422,, 2015. a
Chen, T. and Guestrin, C.: XGBoost: A Scalable Tree Boosting System, Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining,, 2016. a
Short summary
DecTree evaluates a hierarchical coupling method for reactive transport simulations in which pre-trained surrogate models are used to speed up the geochemical subprocess, and equation-based full-physics simulations are called only if the surrogate predictions are implausible. Furthermore, we devise and evaluate a decision tree surrogate approach designed to inject domain knowledge of the surrogate by defining engineered features based on law of mass action or stoichiometric reaction equations.