10 citations · 10 across the 2 of their papers we have counts for
2 papers
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…
cs.LG2019★ 10 cited
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…