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MEGNET model and evaluate the design #2485

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Apr 19, 2021
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@VIGNESHinZONE VIGNESHinZONE commented Apr 16, 2021

MEGNET- Transfer learning model for Crystal Graphs and might be some of the important models for deepchem's future plans in adding model-hub.
Currently, in this PR, I have built a wrapper function of the existing MEGNET model suitable with deepchem's KerasModel API.

I will soon add the test functions and documentation but for now, we need to evaluate the design choice of the wrapper function.

MEGNET uses BSD-3-Cluase-License.

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codecov-commenter commented Apr 16, 2021

Codecov Report

Merging #2485 (c001017) into master (341cdf9) will increase coverage by 0.01%.
The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master    #2485      +/-   ##
==========================================
+ Coverage   85.35%   85.36%   +0.01%     
==========================================
  Files         307      309       +2     
  Lines       27048    27287     +239     
==========================================
+ Hits        23086    23293     +207     
- Misses       3962     3994      +32     
Impacted Files Coverage Δ
...hem/feat/material_featurizers/megnet_featurizer.py 0.00% <0.00%> (ø)
deepchem/models/megnet.py 0.00% <0.00%> (ø)
...m/feat/molecule_featurizers/mol2vec_fingerprint.py 90.32% <0.00%> (-3.23%) ⬇️
deepchem/models/chemnet_models.py 78.32% <0.00%> (-0.30%) ⬇️
...em/feat/molecule_featurizers/one_hot_featurizer.py 86.00% <0.00%> (-0.12%) ⬇️
deepchem/models/tests/test_reload.py 100.00% <0.00%> (ø)
deepchem/data/tests/test_sdf_loader.py 100.00% <0.00%> (ø)
deepchem/metrics/tests/test_metrics.py 100.00% <0.00%> (ø)
deepchem/feat/tests/test_one_hot_featurizer.py 100.00% <0.00%> (ø)
deepchem/feat/tests/test_smiles_featurizers.py 100.00% <0.00%> (ø)
... and 7 more

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@rbharath rbharath merged commit c001017 into deepchem:master Apr 19, 2021
@VIGNESHinZONE VIGNESHinZONE changed the title [WIP] MEGNET model and evaluate the design MEGNET model and evaluate the design May 17, 2021
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3 participants