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

Abstract

Abstract. The computational costs associated with coupled reactive transport simulations are mostly due to the chemical subsystem: replacing it with a pre-trained statistical surrogate is a promising strategy to achieve decisive speedups at the price of small accuracy losses and thus to extend the scale of problems which can be handled. We introduce a hierarchical coupling scheme in which “full-physics” equation-based geochemical simulations are partially replaced by surrogates. Errors in mass balance resulting from multivariate surrogate predictions effectively assess the accuracy of multivariate regressions at runtime: inaccurate surrogate predictions are rejected and the more expensive equation-based simulations are run instead. Gradient boosting regressors such as XGBoost, not requiring data standardization and being able to handle Tweedie distributions, proved to be a suitable emulator. Finally, we devise a surrogate approach based on geochemical knowledge, which overcomes the issue of robustness when encountering previously unseen data and which can serve as a basis for further development of hybrid physics–AI modelling.