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Retrosynthesis of oligopyrroles

This model is intended for retrosynthetic prediction of the reagents required to obtain a given product. It is based on a transformer architecture with a Multi-head Attention mechanism contains 6 layers and 8 “heads”. The Atom-in-SMILES representation of molecules was used as input files. The model was trained on the USPTO dataset and oligopyrroles synthesized in our laboratory.

Prediction of pyrroles and dipyrromethanes condensation reactions yields with aldehydes

This model is based on an RFR/ECFP for predicting the yield of condensation reactions between pyrroles and dipyrromethanes with aldehydes.