reagents

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

parametric_tsne_pytorch

Implementation of regular and multiscale parametric t-SNE in pytorch

reaction_space_ptsne

Some tools to visualize the space of chemical reactions. This code is accompanying the paper: Andronov, Mikhail; Fedorov, Maxim; Sosnin, Sergey (2021): Exploring Chemical Reaction Space With Reaction Difference Fingerprints and Parametric t-SNE. Full text: https://pubs.acs.org/doi/full/10.1021/acsomega.1c04778