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Currently, the train data is not correctly printed out in the prediction_results_train_set.csv file. It shows some symmetric data points along the parity line. Also, it prints out the validation dataset rather than the training dataset.
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## main #92 +/- ##
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- Coverage 74.72% 74.70% -0.03%
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Files 20 20
Lines 2849 2846 -3
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- Hits 2129 2126 -3
Misses 720 720
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…harge Enhance ALIGNN with global features
…idual-charge Fix default communicator and relax torch
…idual-charge Fix default communicator and relax torch
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The current pretrained.py script can be used for only one file, and it always wants to download the pretrained checkpoint from Figshare even though someone would like to pass it by feeding their own checkpoint.
This predict.py script can be used to apply an optimized model to a new dataset. After running this script, it will generate a csv file with an id and the corresponding prediction. Note, you have to keep, the id_prop.csv file in the target folder. Here is the script- https://github.com/msehabibur/alignn/blob/main/alignn/predict.py