AstraZeneca / chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
https://chemicalx.readthedocs.io
Apache License 2.0
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Implement MatchMaker model #67

Closed andrejlamov closed 2 years ago

andrejlamov commented 2 years ago

Summary

Closes #23

Changes

Implement the MatchMaker model.

cthoyt commented 2 years ago

Please run tox -re lint locally to make sure that you use the newest version of black for code reformatting

codecov-commenter commented 2 years ago

Codecov Report

Merging #67 (5133f74) into main (a2fb02f) will increase coverage by 0.22%. The diff coverage is 98.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #67      +/-   ##
==========================================
+ Coverage   93.75%   93.97%   +0.22%     
==========================================
  Files          29       29              
  Lines         800      846      +46     
==========================================
+ Hits          750      795      +45     
- Misses         50       51       +1     
Impacted Files Coverage Δ
chemicalx/models/matchmaker.py 97.50% <97.43%> (-2.50%) :arrow_down:
tests/unit/test_models.py 100.00% <100.00%> (ø)

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cthoyt commented 2 years ago

I'd like to push a few simplifications to this model before merge - like using some nn.Sequentials