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1. translation-transformer translation-transformer Public

   An implementation of the encoder-decoder transformer for SMILES-to-SMILES translation tasks with inference accelerated by speculative decoding

   Python 3

2. reagents reagents Public

   Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.

   Jupyter Notebook 25 5

3. reagent_emb_vis reagent_emb_vis Public

   Reaction data exploration: a map of reagents with regions of similar reagent purpose.

   Python 5 1

4. reaction_space_ptsne reaction_space_ptsne Public

   Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.

   Jupyter Notebook 10

5. parametric_tsne_pytorch parametric_tsne_pytorch Public

   Implementation of regular and multiscale parametric t-SNE in pytorch

   Jupyter Notebook 21 1