GNNPCSAFT Code
Smart Thermodynamic Modeling with Graph Neural Networks
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wildsonbbl
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Tree [81aac7] master / History
| File | Date | Author | Commit |
|---|---|---|---|
| app | 2026-01-21 |
wildsonbbl
|
[aaab30] add data |
| hooks | 2026-01-16 |
wildsonbbl
|
[b47490] add hooks |
| .gitignore | 2026-01-21 |
wildsonbbl
|
[586d2c] update |
| README.md | 2026-01-21 |
wildsonbbl
|
[81aac7] update |
| gnnpcsaft.spec | 2026-01-16 |
wildsonbbl
|
[9f078c] add polars and data |
| release-workflow.ps1 | 2026-01-21 |
wildsonbbl
|
[7aad1f] release workflow |
| release-workflow.sh | 2026-01-21 |
wildsonbbl
|
[7aad1f] release workflow |
| requirements.txt | 2026-01-18 |
wildsonbbl
|
[3b2847] add req |
Read Me
GNNPCSAFT App
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.
You can usually find an app for the project at SourceForge. For this app, it will be available on releases too.
A CLI to use a model can be found at GNNePCSAFT CLI and installed with pipx:
pipx install gnnepcsaftcli
Installation
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).
