Related Issues (20)
- Create the first msp2model converter HOT 1
- Create or obtain an example .msp file with training data
- Create comparison module for generating metrics of spectral similarity etc
- Create first model2msp converter
- Investigate hyperparameter tuning using external tool
- Add test for first msp2model converter
- Investigate how DeepDIA might be split into msp2model, modelgen and model2msp components HOT 2
- Move model saving code into separate module to be called by each individual model that will use it
- Building docs is failing due to IndexError from Sphinx HOT 1
- Developer documentation needs poetry instructions
- Demo notebook could use some changes and/or documentation updates HOT 1
- Improve data loading HOT 4
- Fix memory issue with spectral library generation
- Add functionality to the dataset loader to download the data from the internet
- Convert dataset loader to tfds framework thing
- Black formatting
- Update dependencies to use tensorflow datasets
- Changing chunksize gives different results HOT 2
- Add 'U' filtering to csv_to_speclib
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