Project Name	Stars	Most Recent Commit	Open Issues	License	Language
Keras Molecules	448	6 years ago	37	mit	Python
Autoencoder network for learning a continuous representation of molecular structures.
Molecule Chef	72	9 months ago	11	gpl-3.0	Python
Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
Fragment Based Dgm	46	a year ago	2		Python
Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
Ga	41	3 years ago			Python
Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space
Smina Docking Benchmark	40	2 years ago	3	mit	Python

Deepfmpo	21	5 years ago	2	mit	Python
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
Fragmentation_algorithm_paper	20	2 years ago		mit	Python
Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
Molecular Vae	19	3 years ago	1	mit	Jupyter Notebook
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Foodmine	11	3 years ago		mit	Jupyter Notebook

Re Balanced Vae	10	2 years ago		apache-2.0	Python
Code for our paper Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation.

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Keras Molecules ⭐ 448

Autoencoder network for learning a continuous representation of molecular structures.

most recent commit 6 years ago

Molecule Chef ⭐ 72

Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)

most recent commit 9 months ago

Fragment Based Dgm ⭐ 46

Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)

most recent commit a year ago

Ga ⭐ 41

Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

most recent commit 3 years ago

Smina Docking Benchmark ⭐ 40

most recent commit 2 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

Fragmentation_algorithm_paper ⭐ 20

Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)

most recent commit 2 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

Foodmine ⭐ 11

most recent commit 3 years ago

Re Balanced Vae ⭐ 10

Code for our paper Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation.

most recent commit 2 years ago

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Molecular Vae vs Keras Molecules

Molecular Vae vs Molecule Chef

Molecular Vae vs Fragment Based Dgm

Molecular Vae vs Ga

Molecular Vae vs Smina Docking Benchmark

Molecular Vae vs Deepfmpo

Molecular Vae vs Fragmentation_algorithm_paper

Molecular Vae vs Foodmine

Molecular Vae vs Re Balanced Vae

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