Physical pooling functions in graph neural networks for molecular property prediction

Schweidtmann, Artur M.; Rittig, Jan Gerald; Weber, Jana M.; Grohe, Martin; Dahmen, Manuel; Leonhard, Kai; Mitsos, Alexander (Corresponding author)

Amsterdam [u.a.] : Elsevier Science (2023)
Journal Article

In: Computers & chemical engineering
Volume: 172
Page(s)/Article-Nr.: 108202


  • JARA-CSD (Center for Simulation and Data Science) [080031]
  • Department of Computer Science [120000]
  • Chair of Computer Science 7 (Logic and Theory of Discrete Systems) [122910]
  • Chair and Institute of Technical Thermodynamics [412110]
  • Aachener Verfahrenstechnik [416100]
  • Chair of Process Systems Engineering [416710]