mc-robinson

LigParGen

Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.

benchmarking_platform_p23

Updated rdkit benchmarking platform of Riniker and Landrum

chain_joiner

Package to fix chain breaks in PDB files

random

A collection of python notebooks exploring random topics

botorch

Bayesian optimization in PyTorch

DeOldify

A Deep Learning based project for colorizing and restoring old images

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

altair

Declarative statistical visualization library for Python

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.

fastai

The fastai deep learning library, plus lessons and and tutorials

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.

ligpargen_to_amber_tests

mc-robinson.github.io

ml_notebooks

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

sa_html_viewer

visualizing-horizontal-wagers-d3-sankey

Pick 4 "Sankey" Data Visualization with End-to-End Highlighting