gnnepcsaftcli 0.4.0

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GNNePCSAFT CLI

Project focused in the use of graph neural networks to estimate the pure-component parameters of the Equation of State ePC-SAFT.

The motivation of this work is to be able to use a robust Equation of State, ePC-SAFT, without prior need of experimental data. Equations of State are important to calculate thermodynamic properties, and are pre-requisite in process simulators.

Currently, the model takes in account only the hard-chain, dispersive and assoc terms of ePC-SAFT. Future work on polar and ionic terms are being studied.

Code is being developed mainly in Pytorch (PYG).

You can find the model deployed at GNNePCSAFT Webapp.

A CLI to use the model can be found at GNNePCSAFT CLI and installed with pipx:

pipx install gnnepcsaftcli

Checkpoints can be found at Hugging Face.

CLI

GNNePCsAFT CLI tool

Usage:

gnnepcsaftcli [OPTIONS] COMMAND [ARGS]...

Options:

• --install-completion: Install completion for the current shell.
• --show-completion: Show completion for the current shell, to copy it or customize the installation.
• --help: Show this message and exit.

Commands:

• pred: Predict ePCSAFT parameters from SMILES...
• config: Set the paths to the ONNX GNNePCSAFT model...

pred

Predict ePCSAFT parameters from SMILES with a GNNePCSAFT model

Usage:

pred [OPTIONS]

Options:

• --help: Show this message and exit.

config

Set the paths to the ONNX GNNePCSAFT model files

Usage:

config [OPTIONS] MSIGMAE_PATH ASSOC_PATH

Arguments:

• MSIGMAE_PATH: Path to the m, sigma, e model [required]
• ASSOC_PATH: Path to the assoc model [required]

Options:

• --help: Show this message and exit.

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Work in progess.