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Found 2 papers, 2 papers with code
TacoGFN: Target-conditioned GFlowNet for Structure-based Drug Design
Searching the vast chemical space for drug-like and synthesizable molecules with high binding affinity to a protein pocket is a challenging task in drug discovery.
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction
We propose SeMole, a method that augments the Junction Tree Variational Autoencoders, a state-of-the-art generative model for molecular graphs, with semi-supervised learning.
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