Ontology Pre-training for Poison Prediction - Supplementary data

Supplementary for our publication "Ontology Pre-training for Poison Prediction".

• ChEBai-master.zip: Python library used to conduct experiments
• reproduce.zip: Full training pipeline to reproduce results from scratch:
  • Install ChEBai by unpacking `ChEBai-master.zip` and running `pip install -e ChEBAI-master`
  • Run `make` to execute the whole training pipeline
• trained_models_and_data: Models and data as evaluated in our publication
• attention_plots.zip: Attention plots used for comparison of attention focus with (top) and without (bottom) ontology pretraining