2 citations · 3 across the 7 of their papers we have counts for
Showing cs.AIShow all
3 papers · 1 filter
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
MolLingo: Molecule-Native Representations for LLM-Powered Scientific Agents
Thao Nguyen, Heng Ji
We present MolLingo, a multi-agent system that emulates the reasoning process of a chemist to automate molecular design. Existing LLM-based approaches either operate as standalone…
cs.AI2025★ 1 cited
mCLM: A Modular Chemical Language Model that Generates Functional and Makeable Molecules
Carl Edwards, Chi Han, Gawon Lee +11
Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-…