Releases: matchms/ms2deepscore
Releases · matchms/ms2deepscore
MS2Deepscore 2.0.0
MS2Deepscore 2.0 can train cross-ionmode models and was converted from tensorflow to pytorch. Which makes MS2Deepscore 2.0 incompatible with old models.
Full Changelog: 1.0.0...2.0.0
1.0.0
MS2DeepScore 1.0.0
Last version using Tensorflow. Next versions will be using PyTorch (and come with many changes and improvements!).
Added
- Added split_positive_and_negative_mode.py #148
- Added SettingMS2Deepscore #151
- Clearer Warnings when too little input spectra are used in data generator. #155
Changed
- Change the max oversampling rate to max_pairs_per_bin #148
- Made spectrum pair selection a lot simpler and fixed mistake #148
- Use DataGeneratorCherrypicked instead of DataGeneratorAllInchikeys in pipelines #148
- Removed M1 Chip compatibility which lead to faulty results depending on Tensorflow version #200
0.5.0
ms2deepscore 0.5.0
Added
- New
DataGeneratorCherrypicked
as an alternative to former data generators #145. This will work better for large datasets and also tried to counteract biases in the chemical similarity scores. - Models can now be trained on selected metadata entries in addition to the spectrum peaks #128.
- New
MetadataFeatureGenerator
class to handle additional metadata more robustly #128 - Workflow scripts for training a new MS2DeepScore model #124. The ease of training MS2Deepscore models is improved, including standard settings and splitting validation and training data.
Changed
- In SiameseModel, the attributes are not passed as an argument but instead used by the class.
- Improved plotting functionality. Some additional plotting options were added and plots previously created in notebooks are now functions.
- Linting (code and imports) #145.
0.4.0
MS2DeepScore 0.4.0
Added
- Functions to cover the full pipeline of training a new model #129
Fixed
- Tensorflow issues when saving/loading models #123
Changed
- Random seed is now optional when
fixed_set=True
for the data generator #134 load_model()
functions now auto-detects if a model is multi_inputs or not- Python version support was changed to 3.8, 3.9, 3.10 (other versions should still work but are not systematically tested)
0.3.0.1
Release
What's Changed
- make_tensorflow_macos_m1_chip_compatible by @niekdejonge in #110
Full Changelog: 0.3.0...0.3.0.1