Tune featurisers set for predicting Adrenergic activities
Open
ML
Priority: High
python
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
Currently we have multiple atom, bond and molecule featurisers. We need to create a preset of featurisers that will allow us to achieve good prediction results.
**ToDo**
* Test different combinations of featurisers to achieve max `r^2` value on ADRA1A.
* Save this preset in a suitable format, that could be later used by users (better to create a class that contains list of featurisers for atoms, bonds and whole molecule).
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