SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity

Computer Science > Artificial Intelligence arXiv:2609.21165 (cs) [Submitted on 18 Sep 2026] Title: SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity Authors: Thao Nguyen , Heng Ji View a PDF of the paper titled SpecOpt: Contact-Diff Reasoning for Agentic Mo