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The Top 23 Python Deep Learning Molecule Open Source Projects

Open source projects categorized as Python Deep Learning Molecule
Categories > Machine Learning > Deep Learning
Categories > Science > Molecule
Dgl Lifesci ⭐ 558
Python package for graph neural networks in chemistry and biology
dependent packages 4total releases 17most recent commit a year agopypi dgllife} Downloads
Deepqmc ⭐ 308
Deep learning quantum Monte Carlo for electrons in real space
total releases 11most recent commit 5 months ago
Equiformer Pytorch ⭐ 207
Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding
total releases 52most recent commit 3 months ago
Drugex ⭐ 142
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
most recent commit a year ago
Clairvoyante ⭐ 142
Clairvoyante: a multi-task convolutional deep neural network for variant calling in Single Molecule Sequencing
most recent commit 3 years ago
Molscribe ⭐ 83
Robust Molecular Structure Recognition with Image-to-Graph Generation
total releases 3most recent commit 7 months ago
Molclr ⭐ 73
Implementation of "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyTorch Geometric
most recent commit 2 years ago
Decode ⭐ 65
This is the official implementation of our publication "Deep learning enables fast and dense single-molecule localization with high accuracy" (Nature Methods)
most recent commit 10 months ago
Awesome Deep Learning 4 Life Sciences ⭐ 65
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
most recent commit 7 months ago
Deep Molecular Massspec ⭐ 63
Mass Spectrometry for Small Molecules using Deep Learning
most recent commit 3 years ago
Simple Equivariant Gnn ⭐ 59
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
most recent commit 2 years ago
Pdn ⭐ 51
The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
most recent commit a year 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
Deep Channel ⭐ 39
To follow
most recent commit 2 years ago
Molml ⭐ 36
A library to interface molecules and machine learning.
total releases 12most recent commit 5 years ago
Aimnet ⭐ 31
Atoms In Molecules Neural Network Potential
most recent commit 4 years ago
Quantumdeepfield_molecule ⭐ 26
Quantum deep field for molecule
most recent commit 3 years ago
Deepfmpo ⭐ 21
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
most recent commit 5 years 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
Covid 19 Anti Viral Cure Using Deep Reinforcement Learning ⭐ 18
most recent commit 4 years ago
Molecule Attention Transformer ⭐ 15
Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules
total releases 4most recent commit 3 years ago
Uq_molecule ⭐ 15
Uncertainty quantification of molecular property prediction using Bayesian deep learning
most recent commit 5 years ago
The 6 Latest Releases In Python Deep Learning Molecule Open Source Projects
Deepqmc ⭐ 308
Deep learning quantum Monte Carlo for electrons in real space
total releases 11latest release November 20, 2023most recent commit 5 months ago
Molscribe ⭐ 83
Robust Molecular Structure Recognition with Image-to-Graph Generation
total releases 3latest release April 06, 2023most recent commit 7 months ago
Dgl Lifesci ⭐ 558
Python package for graph neural networks in chemistry and biology
dependent packages 4total releases 17latest release December 21, 2022most recent commit a year agopypi dgllife} Downloads
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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