Fraglingo: Molecular Design via Attachment-Aware Autoregressive Fragment Generation

תקציר מקורי באנגליתarXiv:2609.13519v1 Announce Type: new Abstract: Molecular design is most effective when generation mirrors the edits chemists actually make: extending a scaffold, replacing a substituent, or decorating a scaffold at a specified attachment site while optimizing molecular properties. Fragment-based molecular design naturally supports this workflow, yet existing approaches often separate fragment selection from attachment prediction, first choosing a fragment from a fixed vocabulary and then predicting how it should be connected. This decoupling restricts generation to a closed fragment vocabulary and treats attachment as a separate prediction problem. We introduce Fraglingo, an autoregressive fragment-based molecular generator that jointly models fragment identity and attachment in a continu