174 citations · 188 across the 3 of their papers we have counts for
4 papers
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…
Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo +6
We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human interve…
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction
Philippe Schwaller, Teodoro Laino, Théophile Gaudin +3
Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given reactants and…
"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models
Philippe Schwaller, Theophile Gaudin, David Lanyi +2
There is an intuitive analogy of an organic chemist's understanding of a compound and a language speaker's understanding of a word. Consequently, it is possible to introduce the ba…