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The Top 23 Python Machine Learning Chemistry Open Source Projects

Open source projects categorized as Python Machine Learning Chemistry
Categories > Science > Chemistry
Categories > Machine Learning > Machine Learning
Chemprop ⭐ 1,405
Message Passing Neural Networks for Molecule Property Prediction
total releases 13most recent commit 3 months ago
Chemicalx ⭐ 657
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
total releases 10most recent commit 7 months ago
Openchem ⭐ 450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
most recent commit 2 years ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1most recent commit 6 years ago
Torsional Diffusion ⭐ 183
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
most recent commit 6 months ago
Reinvent4 ⭐ 150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
most recent commit 3 months ago
Ampl ⭐ 128
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
most recent commit 18 days ago
Matbench ⭐ 88
Matbench: Benchmarks for materials science property prediction
dependent packages 2total releases 5most recent commit 3 months agopypi matbench} Downloads
Foundry ⭐ 71
Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
dependent packages 2total releases 29most recent commit 3 months agopypi foundry-ml} Downloads
Ani1_dataset ⭐ 71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
total releases 3most recent commit 2 years ago
Ml4chem ⭐ 64
ML4Chem: Machine Learning for Chemistry and Materials
total releases 10most recent commit 3 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
Moldqn Pytorch ⭐ 40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
most recent commit 3 years ago
Molml ⭐ 36
A library to interface molecules and machine learning.
total releases 12most recent commit 5 years ago
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
Neuralxc ⭐ 24
Implementation of a machine learned density functional
most recent commit a year ago
Autoforce ⭐ 23
Sparse Gaussian Process Potentials
most recent commit 7 months ago
Molecular Vae ⭐ 19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
most recent commit 3 years ago
Aqml ⭐ 14
Amons-based quantum machine learning for quantum chemistry
most recent commit 2 years ago
Organic Chemistry Reaction Prediction Using Nmt ⭐ 13
organic chemistry reaction prediction using NMT with Attention
most recent commit 5 years ago
Lewisnet 1 ⭐ 12
A deep convolutional neural network for classifying images of organic molecular structures.
most recent commit 6 years ago
Unlocknn ⭐ 11
A Python package for adding uncertainties to neural network models of chemical systems.
total releases 2most recent commit 2 years ago
Pumml ⭐ 11
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
total releases 2most recent commit 3 years ago
The 5 Most Depended On Python Machine Learning Chemistry Open Source Projects
Soprano ⭐ 6
Soprano - a Python library to crack crystals!
dependent packages 3total releases 18latest release November 03, 2021most recent commit a year agopypi Soprano} Downloads
Foundry ⭐ 71
Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
dependent packages 2total releases 29latest release November 13, 2023most recent commit 3 months agopypi foundry-ml} 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
Matbench ⭐ 88
Matbench: Benchmarks for materials science property prediction
dependent packages 2total releases 5latest release July 27, 2022most recent commit 3 months agopypi matbench} 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 10 Latest Releases In Python Machine Learning Chemistry Open Source Projects
Foundry ⭐ 71
Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
dependent packages 2total releases 29latest release November 13, 2023most recent commit 3 months agopypi foundry-ml} 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
Chemprop ⭐ 1,405
Message Passing Neural Networks for Molecule Property Prediction
total releases 13latest release August 01, 2023most recent commit 3 months ago
Matbench ⭐ 88
Matbench: Benchmarks for materials science property prediction
dependent packages 2total releases 5latest release July 27, 2022most recent commit 3 months agopypi matbench} Downloads
Ani1_dataset ⭐ 71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
total releases 3latest release May 03, 2022most recent commit 2 years ago
Chemicalx ⭐ 657
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
total releases 10latest release February 09, 2022most recent commit 7 months ago
Soprano ⭐ 6
Soprano - a Python library to crack crystals!
dependent packages 3total releases 18latest release November 03, 2021most recent commit a year agopypi Soprano} Downloads
Unlocknn ⭐ 11
A Python package for adding uncertainties to neural network models of chemical systems.
total releases 2latest release September 01, 2021most recent commit 2 years ago
Ml4chem ⭐ 64
ML4Chem: Machine Learning for Chemistry and Materials
total releases 10latest release March 07, 2020most recent commit 3 years ago
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