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<front>
<journal-meta>
<journal-id journal-id-type="publisher">EGUsphere</journal-id>
<journal-title-group>
<journal-title>EGUsphere</journal-title>
<abbrev-journal-title abbrev-type="publisher">EGUsphere</abbrev-journal-title>
<abbrev-journal-title abbrev-type="nlm-ta">EGUsphere</abbrev-journal-title>
</journal-title-group>
<issn pub-type="epub"></issn>
<publisher><publisher-name>Copernicus Publications</publisher-name>
<publisher-loc>Göttingen, Germany</publisher-loc>
</publisher>
</journal-meta>
<article-meta>
<article-id pub-id-type="doi">10.5194/egusphere-2026-2509</article-id>
<title-group>
<article-title>A Physically Integrated GNN Surrogate for Microbially-Mediated Kinetic Reactive Transport: PHYGNET</article-title>
</title-group>
<contrib-group><contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Wang</surname>
<given-names>Jinbo</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
<xref ref-type="aff" rid="aff2">
<sup>2</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Zhang</surname>
<given-names>Kunfeng</given-names>
</name>
<xref ref-type="aff" rid="aff3">
<sup>3</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Illman</surname>
<given-names>Walter</given-names>
</name>
<xref ref-type="aff" rid="aff4">
<sup>4</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Chen</surname>
<given-names>Shuai</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
<xref ref-type="aff" rid="aff2">
<sup>2</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Liu</surname>
<given-names>Mingzhu</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
<xref ref-type="aff" rid="aff2">
<sup>2</sup>
</xref>
</contrib>
</contrib-group><aff id="aff1">
<label>1</label>
<addr-line>School of Water Resources and Environment, China University of Geosciences (Beijing), Beijing 100083, China</addr-line>
</aff>
<aff id="aff2">
<label>2</label>
<addr-line>Key Laboratory of Groundwater Conservation of Ministry of Water Resources, China University of Geosciences (Beijing), Beijing 100083, China</addr-line>
</aff>
<aff id="aff3">
<label>3</label>
<addr-line>CNPC Research Institute of Safety &amp; Environment Technology, Beijing, 102206, China</addr-line>
</aff>
<aff id="aff4">
<label>4</label>
<addr-line>Department of Earth &amp; Environmental Sciences, University of Waterloo, Waterloo, ON, N2L 3G1, Canada</addr-line>
</aff>
<pub-date pub-type="epub">
<day>13</day>
<month>05</month>
<year>2026</year>
</pub-date>
<volume>2026</volume>
<fpage>1</fpage>
<lpage>34</lpage>
<permissions>
<copyright-statement>Copyright: &#x000a9; 2026 Jinbo Wang et al.</copyright-statement>
<copyright-year>2026</copyright-year>
<license license-type="open-access">
<license-p>This work is licensed under the Creative Commons Attribution 4.0 International License. To view a copy of this licence, visit <ext-link ext-link-type="uri"  xlink:href="https://creativecommons.org/licenses/by/4.0/">https://creativecommons.org/licenses/by/4.0/</ext-link></license-p>
</license>
</permissions>
<self-uri xlink:href="https://egusphere.copernicus.org/preprints/2026/egusphere-2026-2509/">This article is available from https://egusphere.copernicus.org/preprints/2026/egusphere-2026-2509/</self-uri>
<self-uri xlink:href="https://egusphere.copernicus.org/preprints/2026/egusphere-2026-2509/egusphere-2026-2509.pdf">The full text article is available as a PDF file from https://egusphere.copernicus.org/preprints/2026/egusphere-2026-2509/egusphere-2026-2509.pdf</self-uri>
<abstract>
<p>Reactive transport modelling (RTM) is essential for subsurface environmental management but is fundamentally constrained by traditional geochemical solvers. These solvers incur prohibitive computational costs and frequently suffer from numerical instabilities such as convergence failures, particularly in microbially-mediated kinetic reaction systems. While machine learning surrogates offer acceleration, they often lack physical consistency when dealing with stiff biogeochemical dynamics. Here we propose PHYGNET (Physically GNN Network), which maps microbial reaction networks into a directed graph by representing species and reactions as nodes and edges. It embeds Monod-type kinetics within a physics layer to enforce mass conservation and thermodynamic hierarchies, and incorporates a residual corrector for refinement. By successfully coupling with COMSOL, PHYGNET demonstrates the capability to execute full reactive transport simulations. Benchmark tests reveal that, in contrast to the severe super-linear time penalties faced by traditional solvers at engineering scales, PHYGNET maintains stable sub-linear scaling via tensor parallelism. At a scale of 10&lt;sup&gt;5&lt;/sup&gt; grid nodes, PHYGNET achieved an acceleration (up to 3524-fold) without numerical crashes. Furthermore, its escalating speedup ratio establishes a &quot;small-sample training, ultra-large-scale inference&quot; paradigm that effectively offsets initial data generation costs. Overall, PHYGNET provides an efficient and physically consistent framework for accelerating Monod-type microbial reactive transport simulations, offering a practical pathway for large-scale environmental applications.</p>
</abstract>
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