1.9k citations · 3.9k across the 58 of their papers we have counts for
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physics.chem-ph2020
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks
Philippe Schwaller, Daniel Probst, Alain C. Vaucher +4
Organic reactions are usually assigned to classes containing reactions with similar reagents and mechanisms. Reaction classes facilitate the communication of complex concepts and e…
q-bio.BM2020★ 174 cited
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery
Hakime Öztürk, Arzucan Özgür, Philippe Schwaller +2
Text-based representations of chemicals and proteins can be thought of as unstructured languages codified by humans to describe domain-specific knowledge. Advances in natural langu…