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2019submissions

Pwn2Win CTF 2019 flag submissions

acsf_testing

aglaia

aglaia_tests

bayesian-analysis-with-python

Bayesian Analysis with Python by Packt

bubbleplot

Bubble charts

bxde

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

bxdinplumed

django

The Web framework for perfectionists with deadlines.

django_twitter_tutorial

endeavouros-archiso

Build EndeavourOS ISO

example_molbot

fcd

Fréchet ChemNet Distance: A quality measure for generative models for molecules

geofun

gp_regression_tutorials

gputil

A Python module for getting the GPU status from NVIDA GPUs using nvidia-smi programmically in Python

guacamol

Benchmarks for generative chemistry

isopentane_paper_si

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

machine_learning_examples

A collection of machine learning examples and tutorials.

molbot

Recurrent Neural Networks for Drug Discovery

neural-fingerprint

Convolutional nets which can take molecular graphs of arbitrary size as input.

nn-sq

Scripts for the data analysis of the squalane project

notebooks

Useful notebooks for data processing

open-zaak

Open Zaak is a modern, open-source data- and services-layer to enable zaakgericht werken, a Dutch approach to case management.

openmmplumedbxd

plumed2

Development version of plumed 2

qmk_firmware

Open-source keyboard firmware for Atmel AVR and Arm USB families

qml

QML: Quantum Machine Learning

qml_scripts

Random collection of QML scripts

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning