Tox21 data challenge for AI for Biotech coursework. Aim is to train models for classification task towards toxicity prediction of chemical compounds towards the Nuclear Receptor AhR. Model evaluation was conducted against a leaderboard (not included here).
This repository only contains a conceptual for demonstration/remembering purposes. Real data are not provided but an excerpt from these (some first rows).
notebooks contain 3 final models
src a main file to submit jobs to server for better compute
pip install -r requirements.txt