CGR-SMILES: A Compact and Universal Sequence Representation for Chemical Reaction Modeling

Charlotte Gerhaher, Giustino Sulpizio, Kjell Jorner, Esther Heid

Published: 22 Sept 2025, Last Modified: 03 Jan 2026WiML @ NeurIPS 2025EveryoneRevisionsBibTeXCC BY 4.0
Keywords: sequence modeling, cheminformatics, ai for science, deep learning in chemistry
Submission Number: 313