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@ARTICLE{Schweidtmann:1021655,
      author       = {Schweidtmann, Artur M. and Rittig, Jan G. and Weber, Jana
                      and Grohe, Martin and Dahmen, Manuel and Leonhard, Kai and
                      Mitsos, Alexander},
      title        = {{P}hysical pooling functions in graph neural networks for
                      molecular property prediction},
      journal      = {Computers $\&$ chemical engineering},
      volume       = {172},
      issn         = {0098-1354},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2024-00911},
      pages        = {108202 -},
      year         = {2023},
      cin          = {IEK-10},
      ddc          = {660},
      cid          = {I:(DE-Juel1)IEK-10-20170217},
      pnm          = {1121 - Digitalization and Systems Technology for
                      Flexibility Solutions (POF4-112)},
      pid          = {G:(DE-HGF)POF4-1121},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000952573900001},
      doi          = {10.1016/j.compchemeng.2023.108202},
      url          = {https://juser.fz-juelich.de/record/1021655},
}