Articles | Volume 30, issue 21
https://doi.org/10.5194/hess-30-6843-2026
https://doi.org/10.5194/hess-30-6843-2026
Research article
 | 
09 Nov 2026
Research article |  | 09 Nov 2026

A physically integrated GNN surrogate for microbially-mediated kinetic reactive transport: PHYGNET

Jinbo Wang, Kunfeng Zhang, Walter Illman, Shuai Chen, and Mingzhu Liu

Cited articles

Aldrees, A., Jibrin, A. M., Dan'azumi, S., Mahmoud, I. A., Aliyu, U. U., and Abba, S. I.: Explainable machine learning framework for assessing groundwater quality and trace element contamination in Eastern Saudi Arabia, Sci. Rep., 15, 45333, https://doi.org/10.1038/s41598-025-29598-8, 2025. 
Brookfield, A. E., Ajami, H., Carroll, R. W. H., Tague, C., Sullivan, P. L., and Condon, L. E.: Recent advances in integrated hydrologic models: Integration of new domains, J. Hydrol., 620, 129515, https://doi.org/10.1016/j.jhydrol.2023.129515, 2023. 
Chen, C., Deng, Y., Qian, J., Ma, H., Ma, L., Wu, J., and Wu, H.: Deep learning-based inversion framework for fractured media characterization by assimilating hydraulic tomography and thermal tracer tomography data: Numerical and field study, Eng. Geol., 350, 107998, https://doi.org/10.1016/j.enggeo.2025.107998, 2025. 
De Lucia, M. and Kühn, M.: DecTree v1.0 – chemistry speedup in reactive transport simulations: purely data-driven and physics-based surrogates, Geosci. Model Dev., 14, 4713–4730, https://doi.org/10.5194/gmd-14-4713-2021, 2021. 
Demirer, E., Coene, E., Iraola, A., Nardi, A., Abarca, E., Idiart, A., de Paola, G., and Rodríguez-Morillas, N.: Improving the performance of reactive transport simulations using artificial neural networks, Transp. Porous Med., 149, 271–297, https://doi.org/10.1007/s11242-022-01856-7, 2023. 
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Short summary
PHYGNET, a physical AI model, designed to accelerate microbial reactive transport simulations. This new approach is over 3500 times faster than traditional methods and handles complex, large-scale simulations without crashing. By allowing "small-sample training, ultra-large-scale inference", it cuts weeks of environmental modeling work down to hours, making it practical for real-world cleanup and risk assessment projects.
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