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Merged
merged 42 commits into from
Jul 21, 2025
Merged

lookup, chemlog-extra, error propagation #3

merged 42 commits into from
Jul 21, 2025

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sfluegel05
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@sfluegel05 sfluegel05 commented Jul 15, 2025 •
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This is branched from feature/api_downloadable_models and adds

  • Error propagation via None values (the ensemble tells you if the prediction is 0 or if all models have simply failed)
  • more efficient initialisation for inconsistency correction
  • support for a lookup-based classifier and chemlog-extra
  • support for 3CP

aditya0by0 and others added 30 commits June 24, 2025 20:29
@aditya0by0
api code to download model from hugging face
02c5409
@aditya0by0
Merge branch 'dev' into feature/api_downloadble_models
c13423c
@aditya0by0
Create .pre-commit-config.yaml
b539f0a
@aditya0by0
utility to setup env and model package dependencies
2c2aba2
@aditya0by0
gather_predictions will return predicted_classes_dict
2b9f335
@aditya0by0
use package namespace imports for prediction models
6faf3bd
@aditya0by0
add hugging face api
a4f5f85
@aditya0by0
api registry
481a2eb
@aditya0by0
api cli
584b6a6
@aditya0by0
Update .gitignore
05d8580
@aditya0by0
use hugging face's cache system instead of custom file management
997120e
@aditya0by0
pre-commit -run -a
9c3beea
@aditya0by0
remove explicit config kwargs for resgated
e6602ef
@aditya0by0
api support for ensemble
fd814e9
@aditya0by0
add ruff action workflow
a044f23
@aditya0by0
same version for workflow and pre-commit yaml
51a2d34
@aditya0by0
Update base_predictor.py
d2c586a
@aditya0by0
merge from dev
e0b3ca7
@sfluegel05
Merge branch 'refs/heads/dev' into feature/api_downloadble_models
ebc450f 
# Conflicts:
#	chebifier/cli.py
#	chebifier/ensemble/base_ensemble.py
@sfluegel05
fix readme
f3b3905
@sfluegel05
fix cli and ensemble imports
001538d
@sfluegel05
add huggingface download to cli
f8583cb
@sfluegel05
reformat with black
90aedd4
@sfluegel05
use None values to mark samples where all methods failed (usually due…
2bead4a 
… to a faulty SMILES string)
@sfluegel05
init smoother at init to avoid re-initialising it for every predictio…
df68ecb 
…n-call
@sfluegel05
add lookup classifier and chemlog-by-element classifier
c575637
@sfluegel05
split chemlog extra predictors into two for generalisability
32da68b
@sfluegel05
fix typos
ecb48ff
@sfluegel05
add c3p integration
89b4812
@sfluegel05
use class scores for smoothing, explicitly predict transitive closure…
e8e4ec3 
… for all models
@sfluegel05 sfluegel05 merged commit 47126b8 into dev Jul 21, 2025
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2 participants
@sfluegel05 @aditya0by0