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GT4SD / gt4sd-core

GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
https://gt4sd.github.io/gt4sd-core/
MIT License
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Phase Diagram Prediction from 'Prediction of Phase Diagrams and Associated Phase Structural Properties' paper #253

Open ander-db opened 4 days ago

ander-db commented 4 days ago

Is your feature request related to a problem? Please describe. I can't find the phase prediction model architecture referenced in the paper "Prediction of Phase Diagrams and Associated Phase Structural Properties" in either this repository or HuggingFace.

Describe the solution you'd like Please indicate where the model architecture can be found, or if it's not available yet.

Describe alternatives you've considered I've searched through the repository code and HuggingFace models.

Additional context Referenced paper: https://pubs.acs.org/doi/10.1021/acs.iecr.2c00355

drugilsberg commented 4 days ago

Thanks for the interest in the work @ander-db.

The actual phase prediction models presented in the work are not available in the repo or HF. Nevertheless, all the code used to train the models is available as part of the granular framework: https://github.com/GT4SD/gt4sd-core/tree/main/src/gt4sd/frameworks/granular.

Here you can find an example on how to use it to train an AE coupled with an MLP: https://github.com/GT4SD/gt4sd-core/tree/main/examples/granular/ae_mlp_example.