GNNPCSAFT Web App

The GNNPCSAFT web 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.

On releases, you find a electron app for the chat. A container image is also available on Docker Hub, and can be run using:

docker run -p 19770:8000 wildsonbbl/gnnpcsaftwebapp:latest

Other implementations with GNNPCSAFT:

• GNNPCSAFT CLI
• GNNPCSAFT APP
• GNNPCSAFT MCP
• GNNPCSAFT Chat