/tools/RetroVAETransformer
RetroVAETransformer
Kelu01/RetroVAETransformer
0 stars0 forksJupyter NotebookAdded February 8, 2026
summary
RetroVAETransformer is a PyTorch-based model that utilizes a VAE-Transformer architecture to predict reactants from given product SMILES sequences in chemical reactions. It includes features like SMILES tokenization and autoregressive sampling, making it a useful tool for retrosynthesis in drug discovery.
description
A VAE-Transformer-based retrosynthesis prediction model that generates reactant SMILES sequences from a given product SMILES.
topics
cheminformaticschemistrydrug-discoverymachine-learningretrosynthesis
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