wjm41

molplotly

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

soapgp

Molecular Property Prediction using GP with a SOAP kernel

fresco

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.

on2logic

Deep similarity searching of archive manuscripts

deconvoluting_low_yield

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

GANji

Experiments with generating Chinese character styles with GANs

Part_III_Project

Python scripts used for my Part III Project

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.

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

Part_II

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

smi2wyck

smi2wyk

Predicitng wyckoff sequences from molecular smiles.

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

wjm41.github.io

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