isayev

ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design

ASE_ANI

ANI-1 neural net potential with python interface (ASE)

ANI1_dataset

A data set of 20 million calculated off-equilibrium conformations for organic molecules

COMP6

COMP6 Benchmark dataset for ML potentials

ased3

Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)

awesome-machine-learning

A curated list of awesome Machine Learning frameworks, libraries and software.

LearnDataScience

Open Content for self-directed learning in data science

rdkit_tutorial_cmu9860

aimnet-model-zoo

benchmarking_platform

covid-in-vitro-screening-data

Experimental screen of COVID inhibitors with SMILES strings and ChEMBL ids

dat

real-time replication and versioning for data sets.

flask-materials

Materials Design Apps with Python and Flask

metvurst

meteorological visualisation utilities using R for science and teaching

pandas-cookbook

Recipes for using Python's pandas library

parallel_ml_tutorial

Tutorial on scikit-learn and IPython for parallel machine learning

planout

PlanOut is a library and interpreter for designing online experiments.

pychem

Automatically exported from code.google.com/p/pychem

pymatgen

Python materials analysis library powering the Materials Project

Semantic-UI

Semantic empowers designers and developers by creating a shared vocabulary for UI.

shoestrap

A highly customizable Bootstrap 3 theme for WordPress

sirms

Simplex representation of molecular structure - a chemoinformatic tool for calculation of simplex descriptors

sklearn_pycon2014

Repository containing files for my PyCon 2014 scikit-learn tutorial.

torchani

Accurate Neural Network Potential on PyTorch