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The Top 23 Deep Learning Chemistry Open Source Projects

Open source projects categorized as Deep Learning Chemistry
Categories > Science > Chemistry
Categories > Machine Learning > Deep Learning
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756most recent commit 3 months agopypi deepchem} Downloads
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32most recent commit 5 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 8 months ago
Chainer Chemistry ⭐ 609
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
most recent commit a year ago
Dmol Book ⭐ 507
Deep learning for molecules and materials book
most recent commit 10 months ago
Openchem ⭐ 450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
most recent commit 2 years ago
Smiles Transformer ⭐ 154
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
most recent commit 2 years ago
Reinvent4 ⭐ 150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
most recent commit 4 months ago
Dl4moleculargraph ⭐ 146
Literature of deep learning for graphs in Chemistry and Biology
most recent commit 3 years ago
Ase_ani ⭐ 126
ANI-1 neural net potential with python interface (ASE)
most recent commit 4 years 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
Awesome Drug Pair Scoring ⭐ 85
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
most recent commit 2 years ago
Molscribe ⭐ 83
Robust Molecular Structure Recognition with Image-to-Graph Generation
total releases 3most recent commit 8 months ago
Schnet ⭐ 69
SchNet - a deep learning architecture for quantum chemistry
most recent commit 6 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
Py4chemoinformatics ⭐ 53
Python for chemoinformatics
most recent commit 3 years ago
Bayesgrad ⭐ 48
BayesGrad: Explaining Predictions of Graph Convolutional Networks
most recent commit 5 years ago
Graph Nvp ⭐ 44
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
most recent commit 5 years ago
Moldqn Pytorch ⭐ 40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
most recent commit 3 years ago
Arrhenius.jl ⭐ 39
Differentiable Reacting Flow Modeling Software
most recent commit 2 years ago
Molml ⭐ 36
A library to interface molecules and machine learning.
total releases 12most recent commit 5 years ago
The 2 Most Depended On Deep Learning Chemistry Open Source Projects
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756latest release December 08, 2023most recent commit 3 months agopypi deepchem} Downloads
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32latest release January 27, 2023most recent commit 5 months agopypi PyTDC} Downloads
The 6 Latest Releases In Deep Learning Chemistry Open Source Projects
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756latest release December 08, 2023most recent commit 3 months agopypi deepchem} Downloads
Molscribe ⭐ 83
Robust Molecular Structure Recognition with Image-to-Graph Generation
total releases 3latest release April 06, 2023most recent commit 8 months ago
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32latest release January 27, 2023most recent commit 5 months agopypi PyTDC} Downloads
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 8 months ago
Ml4chem ⭐ 64
ML4Chem: Machine Learning for Chemistry and Materials
total releases 10latest release March 07, 2020most recent commit 3 years ago
Molml ⭐ 36
A library to interface molecules and machine learning.
total releases 12latest release May 25, 2019most recent commit 5 years ago
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