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Advanced filters: Author: Eva Nittinger Clear advanced filters
  • Understanding molecular near neighbours is key for molecular optimization. Here, authors propose a transformer model that improves correlation between generation probability and molecular similarity, enhancing exploration of molecular neighbourhoods.

    • Alessandro Tibo
    • Jiazhen He
    • Ola Engkvist
    ResearchOpen Access
    Nature Communications
    Volume: 15, P: 1-12