Articles | Volume 14, issue 7
Geosci. Model Dev., 14, 4713–4730, 2021
https://doi.org/10.5194/gmd-14-4713-2021
Geosci. Model Dev., 14, 4713–4730, 2021
https://doi.org/10.5194/gmd-14-4713-2021

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

Model code and software

DecTree v1.0 - Chemistry speedup in reactive transport simulations: purely data-driven and physics-based surrogates Marco De Lucia https://doi.org/10.5281/zenodo.4569573

RedModRphree: geochemical and reactive transport modelling in R using PHREEQC (Version 0.0.4) Marco De Lucia https://doi.org/10.5281/zenodo.4569516

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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.