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  1. Abstract. Agricultural nitrous oxide (N2O) emission accounts for a non-trivialfraction of global greenhouse gas (GHG) budget. To date, estimatingN2O fluxes from cropland remains a challenging task because the relatedmicrobial processes (e.g., nitrification and denitrification) are controlledby complex interactions among climate, soil, plant and human activities.Existing approaches such as process-based (PB) models have well-knownlimitations due to insufficient representations of the processes oruncertainties of model parameters, and due to leverage recent advances inmachine learning (ML) a new method is needed to unlock the “black box” toovercome its limitations such as low interpretability, out-of-sample failureand massive data demand. In this study, we developed a first-of-its-kindknowledge-guided machine learning model for agroecosystems (KGML-ag) byincorporating biogeophysical and chemical domain knowledge from an advanced PBmodel, ecosys, and tested it by comparing simulating daily N2O fluxes withreal observed data from mesocosm experiments. The gated recurrent unit (GRU)was used as the basis to build the model structure. To optimize the modelperformance, we have investigated a range of ideas, including (1) usinginitial values of intermediate variables (IMVs) instead of time series asmodel input to reduce data demand; (2) building hierarchical structures toexplicitly estimate IMVs for further N2O prediction; (3) using multi-tasklearning to balance the simultaneous training on multiple variables; andmore »(4)pre-training with millions of synthetic data generated from ecosys and fine-tuningwith mesocosm observations. Six other pure ML models were developed usingthe same mesocosm data to serve as the benchmark for the KGML-ag model.Results show that KGML-ag did an excellent job in reproducing the mesocosmN2O fluxes (overall r2=0.81, and RMSE=3.6 mgNm-2d-1from cross validation). Importantly, KGML-ag always outperformsthe PB model and ML models in predicting N2O fluxes, especially forcomplex temporal dynamics and emission peaks. Besides, KGML-ag goes beyondthe pure ML models by providing more interpretable predictions as well aspinpointing desired new knowledge and data to further empower the currentKGML-ag. We believe the KGML-ag development in this study will stimulate anew body of research on interpretable ML for biogeochemistry and otherrelated geoscience processes.« less