Fraglingo: Molecular Design via Attachment-Aware Autoregressive Fragment Generation
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…
AI Summary & Key Takeaways
- 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…
Fraglingo: Molecular Design via Attachment-Aware Autoregressive Fragment Generation
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