Popular GitHub Repositories for Quantum Chemistry

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

SchNetPack - Deep Neural Networks for Atomistic Systems

Accurate Neural Network Potential on PyTorch

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

Atoms In Molecules Neural Network Potential

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

The PennyLane-Cirq plugin integrates Google's Cirq software library with with PennyLane's quantum machine learning capabilities.

Generative model for molecular distance geometry

Amons-based quantum machine learning for quantum chemistry

A flexible and performant framework for training machine learning potentials.

Code for the paper "Algorithmic Differentiation for Automatized Modelling of Machine Learned Force Fields"

A JAX-based Differentiable Density Functional Theory Framework for Materials

Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.

Quantum computational chemistry based on TensorCircuit

JAX-based Hartree-Fock