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The Top 23 Machine Learning Chemistry Open Source Projects

Open source projects categorized as 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
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32most recent commit 4 months agopypi PyTDC} Downloads
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
Gptchem ⭐ 162
total releases 4most recent commit 7 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
Awesome Chemistry Datasets ⭐ 150
overview of datasets for ML in chemistry
most recent commit 5 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
Chemgan Challenge ⭐ 112
Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
most recent commit a year ago
Summit ⭐ 92
Optimising chemical reactions using machine learning
total releases 14most recent commit 9 months ago
Matbench ⭐ 88
Matbench: Benchmarks for materials science property prediction
dependent packages 2total releases 5most recent commit 3 months agopypi matbench} Downloads
Awesome Drug Pair Scoring ⭐ 83
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
most recent commit 2 years ago
Olympus ⭐ 72
Olympus: a benchmarking framework for noisy optimization and experiment planning
most recent commit 4 months ago
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
Elemnet ⭐ 60
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
most recent commit 2 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
Kallisto ⭐ 50
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
dependent packages 2total releases 9most recent commit 7 months agopypi kallisto} Downloads
Chemistryfeaturization.jl ⭐ 40
Interface package for featurizing atomic structures
most recent commit 6 months ago
Moldqn Pytorch ⭐ 40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
most recent commit 3 years ago
The 6 Most Depended On Machine Learning Chemistry Open Source Projects
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32latest release January 27, 2023most recent commit 4 months agopypi PyTDC} Downloads
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 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
Gptchem ⭐ 162
total releases 4latest release October 04, 2023most recent commit 7 months ago
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
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32latest release January 27, 2023most recent commit 4 months agopypi PyTDC} 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
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
Summit ⭐ 92
Optimising chemical reactions using machine learning
total releases 14latest release April 25, 2022most recent commit 9 months 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
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