The GNNPCSAFT app is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily.
In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. More on ThermoML Archive at their paper.
Other implementations with GNNPCSAFT:
To install the GNNPCSAFT app, download the appropriate latest release from the Releases, unzip the file, and run the executable for your operating system (Linux or Windows).