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dse_challenge's Introduction

DSE challenge: Predicting formation of binary compounds with machine learning

Contents:

  1. parse_csv.ipynb = Converts training and test data csvs to "ML-ready" state.

  2. modeling.ipynb = Trains a random forest model on the data.

  3. reformat_predictions.ipynb = Converts the classifier predictions back into the original vector format.

  4. compare_with_dft.ipynb = Compare predicted values with DFT labeled data.

data = Training and test data.

figures = Analysis figures (ROC and PR curves).

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