SELFIES and the future of molecular string representations. (arXiv:2204.00056v1 [physics.chem-ph])

Artificial intelligence (AI) and machine learning (ML) are expanding in
popularity for broad applications to challenging tasks in chemistry and
materials science. Examples include the prediction of properties, the discovery
of new reaction pathways, or the design of new molecules. The machine needs to
read and write fluently in a chemical language for each of these tasks. Strings
are a common tool to represent molecular graphs, and the most popular molecular
string representation, SMILES, has powered cheminformatics since the late …

arxiv future physics string