Transformer-based neural networks capture organic chemistry grammar from unsupervised learning of chemical reactionsPhilippe SchwallerBenjamin Hooveret al.2021ACS Spring 2021
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative ModelsVijil ChenthamarakshanPayel Daset al.2020NeurIPS 2020
Reaction Transformers for Fingerprints, Classification and Atom-MappingPhilippe SchwallerDaniel Probstet al.2020ACS Fall 2020
ExBERT: A Visual Analysis Tool to Explore Learned Representations in Transformer ModelsBenjamin HooverHendrik Strobeltet al.2020ACL 2020