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The Top 19 Machine Learning Quantum Chemistry Open Source Projects

Open source projects categorized as Machine Learning Quantum Chemistry
Categories > Machine Learning > Machine Learning
Categories > Science > Quantum Chemistry
Pennylane ⭐ 2,022
PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
dependent packages 54total releases 46most recent commit 3 months agopypi PennyLane} Downloads
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10most recent commit 3 months agopypi schnetpack} Downloads
Computationalphysics2 ⭐ 143
Advanced course in Computational Physics, see texbook at http://compphysics.github.io/ComputationalPhysics2 with an emphasis on computational quantum mechanics, machine learning and quantum computing.
most recent commit 3 months ago
Sgdml ⭐ 124
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
most recent commit 8 months ago
Nabladft ⭐ 117
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
most recent commit 4 months ago
Delfta ⭐ 82
Δ-QML for medicinal chemistry
most recent commit a year ago
Alchemy ⭐ 69
most recent commit 5 years ago
Awesome Structural Bioinformatics ⭐ 54
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
most recent commit a year ago
Dtnn ⭐ 52
Deep Tensor Neural Network
most recent commit 7 years ago
Kallisto ⭐ 50
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
dependent packages 2total releases 9most recent commit 7 months agopypi kallisto} Downloads
Soaplite ⭐ 31
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
dependent packages 1total releases 27most recent commit 5 years agopypi soaplite} Downloads
Book_about_quadratization ⭐ 16
Open collaborative book on quadratization in discrete optimization and quantum mechanics.
most recent commit 2 years ago
Aqml ⭐ 14
Amons-based quantum machine learning for quantum chemistry
most recent commit 2 years ago
Swan ⭐ 13
Statistical models to predict new materials
most recent commit a year ago
Hotpot ⭐ 11
A python package designed to communicate among various chemical and materials calculational tools
total releases 18most recent commit 6 months ago
Qchem ⭐ 10
An exploration of the state of the art in the application of data science to quantum chemistry.
most recent commit 4 months ago
Mbgdml ⭐ 8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
total releases 5most recent commit 9 months ago
Quantumpdb ⭐ 7
Workflow for generate a database of proteins with quantum properties
most recent commit 3 months ago
Pysirc ⭐ 5
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
most recent commit 3 years ago
The 4 Most Depended On Machine Learning Quantum Chemistry Open Source Projects
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10latest release September 29, 2023most recent commit 3 months agopypi schnetpack} Downloads
Kallisto ⭐ 50
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
dependent packages 2total releases 9latest release September 14, 2023most recent commit 7 months agopypi kallisto} Downloads
Soaplite ⭐ 31
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
dependent packages 1total releases 27latest release April 03, 2019most recent commit 5 years agopypi soaplite} Downloads
The 6 Latest Releases In Machine Learning Quantum Chemistry Open Source Projects
Hotpot ⭐ 11
A python package designed to communicate among various chemical and materials calculational tools
total releases 18latest release October 04, 2023most recent commit 6 months ago
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10latest release September 29, 2023most recent commit 3 months agopypi schnetpack} Downloads
Kallisto ⭐ 50
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
dependent packages 2total releases 9latest release September 14, 2023most recent commit 7 months agopypi kallisto} Downloads
Mbgdml ⭐ 8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
total releases 5latest release December 12, 2022most recent commit 9 months ago
Soaplite ⭐ 31
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
dependent packages 1total releases 27latest release April 03, 2019most recent commit 5 years agopypi soaplite} Downloads
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