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augmentor

Image augmentation library in Python for machine learning.

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

constrained-graph-variational-autoencoder

Sample code for Constrained Graph Variational Autoencoders

graph_nets

Build Graph Nets in Tensorflow

handson-ml3

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

icml18-jtnn

imgaug

Image augmentation for machine learning experiments.

ipyvolume

3d plotting for Python in the Jupyter notebook based on IPython widgets using WebGL

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

mean-square-displacement

melting_points_ml

Data analytics for molecular solids melting points

mofid

A system for rapid identification and analysis of metal-organic frameworks

moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

monte-carlo-code-h-adsorption-on-the-surface-of-pd

Python code for Monte Carlo simulation project of H adsorption on Pd

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

raspa2

A mirror of David Dubbeldam's general purpose classical simulation package.

rdkit_colab

Example repo for running custom software (rdkit) on a colab with private github repo.

supramolecular_vae

tobacco_1.0

tobacco_3.0

unet

unet for image segmentation