Dev pytorch

[niekdejonge]

Here we will finalize the integration of pytorch.

To do:

• [x] Implement training models in pytorch. Including reimplementing binning and data generators. Done in #165
• [x] Set random seed for validation data generator. --> #172 (we voted for different strategy!)
• [x] Switch concept of validation step to an all-vs-all computation --> #177
• [x] Integrate the validation data generator into the training pipeline @niekdejonge
• [x] Integrate with the rest of the training workflow and inference. @niekdejonge will do this. Done in #169
• [x] Maybe change the detailed binning to having overlapping second bins. @florian-huber would this be easy for you to do?
• [x] Update MS2DeepScore plus the MC version of the matchms style scoring classes --> #171
• [x] Remove all old tensorflow functions and refactor old tests we want to keep --> #170
• [x] Reimplement monte carlo dropout for pytorch --> #175
• [x] Make TensorizationSettings also an input of train_ms2deepscore and training wrapper
• [x] Actually use the settings in train() as well. (patience, loss function, early_stopping etc. are currently not set

[sonarcloud[bot]]

Quality Gate passed

The SonarCloud Quality Gate passed, but some issues were introduced.

18 New issues
0 Security Hotspots
87.5% Coverage on New Code
0.0% Duplication on New Code

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