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matchms
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ms2deepscore
Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
Apache License 2.0
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Pytorch version (work in progress)
#165
Closed
florian-huber
closed
6 months ago
florian-huber
commented
7 months ago
Several larger changes:
New PyTorch implementation of the MS2DeepScore model
New data generator for training the PyTorch model:
Uses the pre-selected spectrum pairs
Does the spectrum binning
Converts spectra to pytorch tensors
Custom loss function combining MSE with bell curve to counteract predictions towards the mean plus a linear term to focus more on higher scores.
Faster, numba based spectral pair selection
Several larger changes: