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avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

awesome-quantum-machine-learning

Here you can get all the Quantum Machine learning Basics, Algorithms ,Study Materials ,Projects and the descriptions of the projects around the web

chemseddine-git

Config files for my GitHub profile.

cifar10-classifier-cnn

A deep learning artificial neural network that classifies images from the CIFAR10 dataset.

cml

♾️ CML - Continuous Machine Learning | CI/CD for ML

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dl4moleculargraph

Literature of deep learning for graphs in Chemistry and Biology

dlaicourse

Notebooks for learning deep learning

facenet

Face recognition using Tensorflow

gaussium

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

maise

MAISE Module for Ab Initio Structure Evolution (MAISE)

medpy

Medical image processing in Python

molecular-design-toolkit

Notebook-integrated tools for molecular simulation and visualization

mongodb-tuto

Exercices Notebooks of Coursera Mongodb course

nn-from-scratch

nwchem

NWChem: Open Source High-Performance Computational Chemistry

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

pneumonia-classification

ConvNet with transfer Learning (EfficientNet) to classify X-rays as presenting Pneumonia or not. Using the NIH Dataset.

polymake

Create a solvated polymer of M units

protein-classifier-resnet

A deep learning artificial neural network based on a pretrained resnet model that classifies proteins

protein-classifier-vgg16

A deep learning artificial neural network based on a pretrained VGG16 model that classifies proteins

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pymks

Materials Knowledge System in Python

python

All Algorithms implemented in Python

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

quantum

Microsoft Quantum Development Kit Samples

quantum-1

Hybrid Quantum-Classical Machine Learning in TensorFlow

quantumkatas

Tutorials and programming exercises for learning Q# and quantum computing