epam / epam/Indigo

Tune featurisers set for predicting Adrenergic activities

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#659 0 comments 0 reactions 1 assignee Claimed by @featherko View on GitHub
ML Priority: High python
Dominant language
C++
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2d 11h
Merged PRs (30d)
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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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