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SPT-NRTL ("NRTL-GPT") #183
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a package to obtain the parameters is implemented. https://github.com/ClapeyronThermo/SPTNRTL.jl . Requires Clapeyron 0.4.11, once it is registered, this issue can be Closed. |
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that paper has a 10.000 x 10.000 NTRL parameters database, that is generated via training a GPT-3-like model. One of the authors in the paper is from OpenAI. Sadly, the model itself it closed source, so it is impossible at the moment to generate NRTL parameters from SMILES using their model, just use the published parameters.
paper: https://doi.org/10.1016/j.fluid.2023.113731
data: https://polybox.ethz.ch/index.php/s/unM7rbgj2FQPFdy (size: 6 gb)
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