no code implementations • 26 Oct 2023 • Andrei Buin, Hung Yi Chiang, S. Andrew Gadsden, Faraz A. Alderson
We present here a combination of two networks, Recurrent Neural Networks (RNN) and Temporarily Convolutional Neural Networks (TCN) in de novo reaction generation using the novel Reaction Smiles-like representation of reactions (CGRSmiles) with atom mapping directly incorporated.