Machine Learning, Molecular Design, AI, Transformers, Variational Autoencoder.
most popular line notation for molecules: the SMILES representation. https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00460-5.pdf As shown in the picture above, the SMILES sequence denoted in colors have pair-wise relation with the graph representation in the top right corner. The