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@ARTICLE{Rittig:995227,
      author       = {Rittig, Jan Gerald and Mitsos, Alexander},
      title        = {{T}hermodynamics-consistent graph neural networks},
      journal      = {Chemical science},
      volume       = {15},
      number       = {44},
      issn         = {2041-6539},
      address      = {Cambridge},
      publisher    = {RSC},
      reportid     = {RWTH-2024-09801},
      pages        = {18504-18512},
      year         = {2024},
      note         = {First published 17 Oct 2024},
      cin          = {416710 / 080011},
      ddc          = {540},
      cid          = {$I:(DE-82)416710_20140620$ / $I:(DE-82)080011_20140620$},
      pnm          = {DFG project G:(GEPRIS)466417970 - Graph-Basiertes
                      Generatives Maschinelles Learnen für optimale Moleküle
                      (466417970) / DFG project G:(GEPRIS)441958259 - SPP 2331:
                      Maschinelles Lernen in der Verfahrenstechnik. Wissen trifft
                      auf Daten: Interpretierbarkeit, Extrapolation,
                      Verlässlichkeit, Vertrauen (441958259)},
      pid          = {G:(GEPRIS)466417970 / G:(GEPRIS)441958259},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001333143100001},
      pubmed       = {pmid:39430937},
      doi          = {10.1039/D4SC04554H},
      url          = {https://publications.rwth-aachen.de/record/995227},
}