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Add notebook using TensorFlow to perform the predictions #1

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@volpatto volpatto commented Dec 4, 2023

In this PR, a notebook using TensorFlow to perform the predictions through Neural Networks is provided (synced with a related .py script).

The notebook has 4 main parts:

  • Data preprocessing: loading, splitting, feature engineering, etc.
  • Hyperparameter (Adam's learning rate) tuning: a 4-folds Randomized Search is employed through sklearn.
  • Train/Test stage: using the optimal learning rate, train/test two NNs: one with GHS constraints and other unconstrained.
  • Results: several plots assessing the outcomes are provided. Results are checked for each std. property individually. A thermodynamical consistency check is done at the end of the notebook.

Click here to see the rendered notebook.

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volpatto commented Dec 4, 2023

  • Fix all deps versions in the devenv file

Diego Tavares Volpatto added 2 commits December 4, 2023 14:20
Before, the loss function was been used. However, the best loss function has a minimum value, while the Randomized Search looks for a maximum score as the best score. This is fixed now by multiplying the loss function by -1.
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