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	10 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 10 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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Molecule Chef vs Keras Molecules

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Molecule Chef vs Ga

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Molecule Chef vs Re Balanced Vae

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