mc-robinson's repositories
benchmarking_platform_p23
Updated rdkit benchmarking platform of Riniker and Landrum
chain_joiner
Package to fix chain breaks in PDB files
RMD_colab_notebooks
Code to replicate validation experiments
validating_validation_supp_info
Code to accompany preprint https://arxiv.org/abs/1905.11681
YUSAG_Hockey_Models
YUSAG Hockey Models
choptools
Tools for using chop to preprocess a protein
CompStats
Code for a workshop on statistical interference using computational methods in Python.
courses
fast.ai Courses
covid-submissions-viz
T-SNE plotting of COVID submissions to covid.postera.ai/covid
dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
drifter_ml
A machine learning testing framework for sklearn and pandas. The goal is to help folks assess whether things have changed over time.
FESetup
FESetup for automation of alchemical free energy simulation
gpytorch
A highly efficient and modular implementation of Gaussian Processes in PyTorch
jekyll-now
Build a Jekyll blog in minutes, without touching the command line.
mygcn
A simple implementation of a graph convolutional network (gcn) for chemistry
neural-fingerprint
Convolutional nets which can take molecular graphs of arbitrary size as input.
polyreg_vs_dnn_experiment
Code to accompany blog post http://enthusiasmcurbed.github.io/polyreg
presentations
A collection of my past presentations in various topics
pytorch
Tensors and Dynamic neural networks in Python with strong GPU acceleration
visualizing-horizontal-wagers-d3-sankey
Pick 4 "Sankey" Data Visualization with End-to-End Highlighting