Learning Groundwater Contaminant Diffusion-Sorption Processes with a
Finite Volume Neural Network
Abstract
Improved understanding of complex hydrosystem processes is key to
advance water resources research. Nevertheless, the conventional way of
modeling these processes suffers from a high conceptual uncertainty, due
to almost ubiquitous simplifying assumptions used in model
parameterizations/closures. Machine learning (ML) models are considered
as a potential alternative, but their generalization abilities remain
limited. For example, they normally fail to predict across different
boundary conditions. Moreover, as a black box, they do not add to our
process understanding or to discover improved
parameterizations/closures. To tackle this issue, we propose the hybrid
modeling framework FINN (finite volume neural network). It merges
existing numerical methods for partial differential equations (PDEs)
with the learning abilities of artificial neural networks (ANNs). FINN
is applied on discrete control volumes and learns components of the
investigated system equations, such as numerical stencils, model
parameters, and arbitrary closure/constitutive relations. Consequently,
FINN yields highly interpretable results. To show this, we demonstrate
FINN on a diffusion-sorption problem in clay. Results on numerically
generated data show that FINN outperforms other ML models when tested
under modified boundary conditions, and that it can successfully
differentiate between the usual, known sorption isotherms. Moreover, we
also equip FINN with uncertainty quantification methods to lay open the
total uncertainty of scientific learning, and then apply it to a
laboratory experiment. The results show that FINN performs better than
calibrated PDE-based models as it is not restricted to choose among a
limited set of sorption isotherms.