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16

116

mit

4

De Novo Drug Design with RNNs and Transformers

deep-learning drug-discovery cheminformatics de-novo-drug-design reinforcement-learning

Created 2022-04-04

1,163 commits to master branch, last one 6 months ago

18

80

apache-2.0

3

Systemic Evolutionary Chemical Space Exploration for Drug Discovery

deep-learning de-novo-drug-design chemical-space-exploration fragment-based-drug-discovery

Created 2021-12-05

68 commits to master branch, last one 24 days ago

5

54

mit

2

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

s4 chemistry deep-learning smiles-strings cheminformatics state-space-models de-novo-drug-design chemical-language-models

Created 2023-09-21

17 commits to main branch, last one 3 months ago

3

48

mit

6

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

alphafold drug-discovery cheminformatics proteochemometrics de-novo-drug-design protein-language-models chemical-language-models

Created 2024-01-23

33 commits to main branch, last one 5 days ago

10

37

mit

2

Python-based GUI to collect Feedback of Chemist in Molecules

generative-ai drug-discovery machine-learning human-in-the-loop de-novo-drug-design preference-learning

Created 2024-04-29

31 commits to main branch, last one 2 months ago