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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

deconvoluting_low_yield

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

fresco

ganji

Experiments with generating Chinese character styles with GANs

ipp_wavelets

Code I used for a summer project at the Max Planck Institute for Plasma Physics in 2017

molecularnodes-addesmfold

Addon and nodes for working with structural biology and molecular data in Blender.

molplotly

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

mpro-rank-gen

Code for learning-to-rank using difference in molecular features, and for rule-based generation of a screening library

neuralplexer

NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model

on2logic

Deep similarity searching of archive manuscripts

part_ii

Computational exercises as coursework for the Part II Physics Tripos at the University of Cambridge

part_iii_project

Python scripts used for my Part III Project

smi2wyck

smi2wyk

Predicitng wyckoff sequences from molecular smiles.

soapgp

Molecular Property Prediction using GP with a SOAP kernel

tensor2tensor

Library of deep learning models and datasets designed to make deep learning more accessible and accelerate ML research.

thesis

William McCorkindale's PhD thesis

ugi_gnn

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

wjm41.github.io

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