Welcome to MAML - Molecular Applied Machine Learning

This repository is a collection of tools which aim to improve the interface between computational chemistry and machine learning.

Setup is easy - above standard packages (numpy, scipy), we only have the dependency of Theano, which installs with pip

However, if you want to use the functional (multi-process) neural network code, you need to have python 2.7.8 or higher. We recommend doing this by installing anaconda http://docs.continuum.io/anaconda/install.html

To contribute to this code, you should be prepared to be asked to provide some of the following:

• Writing tests
• Code review
• Documentation

This repository is in transition from Bitbucket, and we are taking the opportunity to clean things up. New features are coming thick and fast!

This repo is controlled by Ed Pyzer-Knapp, please email at epyzerknapp[at]fas.harvard.edu