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Jacques Boitreaud's Projects

benchmarks icon benchmarks

Running benchmarks for vae latent space structure

chembl_sql icon chembl_sql

Retrieve bioactivity data from CHEMBL postgresql database with python linker

citation_network_prediction icon citation_network_prediction

Edges have been deleted at random from a citation network. Your mission is to accurately reconstruct the initial network using graph-theoretical, textual, and other information. In this competition, we define a citation network as a graph where nodes are research papers and there is an edge between two nodes if one of the two papers cite the other.

deepchem icon deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

interpretgcn icon interpretgcn

Implementation of Integrated Gradients to interpret molecular GCN predictions

optimol icon optimol

Optimization of binding affinities in chemical space for drug discovery

rna_ne icon rna_ne

Learning unsupervised nucleotide embeddings for RNA graphs

selfies icon selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

tweetvae icon tweetvae

Variational encoder to learn a continuous embedding of tweets with different topics

vina_docking icon vina_docking

Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina

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