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README.md
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(i) predicting using the command:
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python predict.py data_to_be_predicted.json model.pth
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```
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(i) predicting using the command:
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```
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python predict.py data_to_be_predicted.json model.pth
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```
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## Publication
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This work has been published in the journal _Analytical Chemistry_: [CMSSP: A Contrastive Mass Spectra-Structure Pretraining Model for Metabolite Identification](https://doi.org/10.1021/acs.analchem.4c03724)
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