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Reinvent MolecularAI

108

337

apache-2.0

21

This repository has no description...

astrazeneca denovo-design cheminformatics neural-networks transfer-learning reinforcement-learning

This repository has been archived (exclude archived)

Created 2020-03-17

70 commits to master branch, last one 11 months ago

REINVENT4 MolecularAI

78

321

apache-2.0

22

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

ai ml chemistry astrazeneca drug-design deep-learning denovo-design generative-ai drug-discovery cheminformatics neural-networks transfer-learning molecule-generation reinforcement-learning

Created 2023-10-20

141 commits to main branch, last one 15 days ago

Deep-Drug-Coder pcko1

54

185

mit

4

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

molecules autoencoders denovo-design drug-discovery neural-network smiles-strings lstm-neural-networks

Created 2019-05-29

78 commits to master branch, last one 3 years ago

ReinventCommunity MolecularAI

56

150

mit

13

This repository has no description...

astrazeneca denovo-design cheminformatics neural-networks jupyter-notebook transfer-learning reinforcement-learning

This repository has been archived (exclude archived)

Created 2020-04-06

54 commits to master branch, last one 2 years ago

DockStream MolecularAI

31

105

apache-2.0

6

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

astrazeneca denovo-design chemoinformatics jupyter-notebook molecular-docking reinforcement-learning

This repository has been archived (exclude archived)

Created 2021-08-02

10 commits to master branch, last one about a year ago

awesome-denovo-papers asarigun

10

85

unknown

5

Awesome De novo drugs design papers

gcn gans gnns paper drug-design deep-learning denovo-design drug-discovery cheminformatics diffusion-model neural-networks generative-model machine-learning target-based-drug deep-generative-models variational-autoencoder

Created 2022-05-06

27 commits to main branch, last one 10 months ago

DrugGEN HUBioDataLab

15

49

gpl-3.0

7

Official implementation of DrugGEN

pytorch transformer deep-learning denovo-design drug-discovery machine-learning generative-models graph-neural-networks drug-target-interactions generative-adversarial-network

Created 2022-09-09

401 commits to master branch, last one 2 months ago