101 citations · 155 across the 7 of their papers we have counts for
3 papers · 1 filter
FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise
Rebecca M. Neeser, Bruno Correia, Philippe Schwaller
Determining whether a molecule can be synthesized is crucial in chemistry and drug discovery, as it guides experimental prioritization and molecule ranking in de novo design tasks.…
AtomSurf : Surface Representation for Learning on Protein Structures
Vincent Mallet, Souhaib Attaiki, Yangyang Miao +2
While there has been significant progress in evaluating and comparing different representations for learning on protein data, the role of surface-based learning approaches remains…
RetroBridge: Modeling Retrosynthesis with Markov Bridges
Ilia Igashov, Arne Schneuing, Marwin Segler +2
Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each…