Drug Discovery

Improvement on AUC score using Perforated Backpropagation™ + TrimNet

Tox 21 is a Drug Discovery dataset

  • 12,060 training samples and 647 test samples that represent chemical compounds.

    • Chemical descriptors, such as molecular weight, solubility or surface area

    • 12 binary labels that represent the outcome (active/inactive) of 12 different toxicological experiments

  • TrimNet: learning molecular representation from triplet messages for biomedicine (2020) 

    • First place open source architecture on this dataset

      • 3rd place overall

  • Graph shows Test AUC scores which is the metric used on the Tox 21 competition

  • Best result Increased AUC score by .078

    • 40.9% closer to a perfect score

    • Average gap between top 5 papers on leaderboard the for this dataset is 0.0062

    • Over 7 experiments, average of 20.2% test error reduction at point of highest overall validation score