etiennereboul Goto Github PK
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etiennereboul's Projects
block_selfies
Blocks SELFIES pipeline for De novo Drug Design
clearsmiles
larvae
VAE generating drug like ligand with high affinity to protein or RNA target
optimol
Optimization of binding affinities in chemical space for drug discovery
poap
Parallelized Open Babel & Autodock suite Pipeline
rldock
selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
selfies_vae
VAE of drug like molecule
stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
transvae
A Transformer Based VAE Architecture for De Novo Molecular Design
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