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cs.AI2026
SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity
Thao Nguyen, Heng Ji
Off-target protein binding is a major source of adverse effects for small-molecule drugs, yet most structure-based molecular design methods focus on generating selective compounds…
cs.AI2026
Fraglingo: Molecular Design via Attachment-Aware Autoregressive Fragment Generation
Thao Nguyen, Jeonghwan Kim, Zhenhailong Wang +1
We introduce Fraglingo, an autoregressive molecular generator that constructs molecules step by step from chemically meaningful fragments connected through predefined attachment si…