Silvia

MolBot. Recurrent Neural Networks for Drug Discovery

REINVENT. Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

qml_scripts. Random collection of QML scripts

isopentane_paper_si. Supporting information for the publication about sampling of potential energy surfaces with VR and constrained MD.

useful_algorithms. Learning common data structures and algorithms

bxde. A collection of scripts for molecular dynamics simulations with BXD in energy space in 2D and 3D systems.

bubbleplot. Bubble charts

tf_hackathon. TensorFlow workshop for the Centre for Computational Chemistry

storybook-addon-mock. This addon allows you to mock fetch or XMLHttpRequest in the storybook.

websocket-experiment. Python

GeoFun. Python