William McCorkindale

molplotly. add-on to plotly which show molecule images on mouseover!

soapgp. Molecular Property Prediction using GP with a SOAP kernel

fresco. Jupyter Notebook

covid-moonshot. ML and utility code for analysis of covid moonshot data.

CovidGenetic. Genetic algorithm search for molecules with high similarities to known COVID-19 protease inhibitors

ugi_gnn. Using GNNs pretrained on docking scores to predict pIC50 for enrichment.

deconvoluting_low_yield. Repo for the paper "Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning"

on2logic. Deep similarity searching of archive manuscripts

GANji. Experiments with generating Chinese character styles with GANs

Part_III_Project. Python scripts used for my Part III Project