Files description:
- README.md - this file.
- chembl_outliers.ipynb - ChEMBL bioactivity outliers detecion.
- metrics_and_plots.ipynn - regressions metric and uncertainty plots.
- rankings.ipynb - predicition and uncertainty ranking.
- suspects.txt - found possible outliers.
- train.ipynb - traning in ipy notebook.
- train.py - traning script.
- utils.py - code utilities.
- img - generated plots.