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Spectra2Structure

  • The dataset and splits are available in the ESI, please download them.

  • Modify the sample_config.yaml to set the datasets paths to raw_test.pickle, raw_train.pickle, raw_val.pickle

  • Create a conda environment using the requirements.yaml, or using pip

python run.py /PATH/TO/CONFIG.yaml

This will run the train test script and log the resutls to wandb.

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