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@ARTICLE{Brozos:1020007,
      author       = {Brozos, Christoforos and Bhattacharya, Sandip and Rittig,
                      Jan Gerald and Akanny, Elie and Eiden, Philipp and Mitsos,
                      Alexander},
      title        = {{P}redicting the equivalent alkane carbon number of oils
                      using graph neural networks and quantum mechanical
                      descriptors},
      journal      = {Computers $\&$ chemical engineering},
      volume       = {204},
      issn         = {0098-1354},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {RWTH-2025-08714},
      pages        = {109425},
      year         = {2026},
      note         = {Received 10 January 2025, Revised 7 June 2025, Accepted 26
                      September 2025, Available online 30 September 2025},
      cin          = {416710 / 080031},
      ddc          = {660},
      cid          = {$I:(DE-82)416710_20140620$ / $I:(DE-82)080031_20200305$},
      pnm          = {OA - Open Access Publikation mit Unterstützung der
                      Universitätsbibliothek der RWTH Aachen University
                      (X021000-OA) / DFG project G:(GEPRIS)466417970 - Generatives
                      graph-basiertes maschinelles Lernen für das integrierte
                      Design von Molekülen und Prozessen (466417970) / DFG
                      project G:(GEPRIS)441958259 - SPP 2331: Maschinelles Lernen
                      in der Verfahrenstechnik. Wissen trifft auf Daten:
                      Interpretierbarkeit, Extrapolation, Verlässlichkeit,
                      Vertrauen (441958259)},
      pid          = {G:(DE-82)X021000-OA / G:(GEPRIS)466417970 /
                      G:(GEPRIS)441958259},
      typ          = {PUB:(DE-HGF)16 / PUB:(DE-HGF)7},
      UT           = {WOS:001589089400001},
      doi          = {10.1016/j.compchemeng.2025.109425},
      url          = {https://publications.rwth-aachen.de/record/1020007},
}