4 papers
STAMP as a topology-aware molecular language for fragment-level learning and editing
Yuxuan Ren, Jiatong Li, Ziqiao Meng +1
Molecular fragments provide chemically meaningful units, but existing molecular languages rarely make their locations and connections explicit for editing. Here we introduce STAMP…
Molecular LLM Agents: From Architectural Design to Scientific Autonomy
Jiatong Li, Wengyu Zhang, Weida Wang +8
Molecular science represents an important frontier for LLM-based agents. Unlike general agents that mainly operate over natural language, code, or web environments, molecular LLM a…
Chemical Chain-of-Thought Functions as a Hallucination-Prone Molecular Scratchpad
Jiatong Li, Yuxuan Ren, Weida Wang +2
Chemical reasoning language models are expected to derive molecular answers through faithful chain-of-thought (CoT). However, across four reasoning model families and twelve chemis…
MolViBench: Evaluating LLMs on Molecular Vibe Coding
Jiatong Li, Yuxuan Ren, Weida Wang +4
Molecular Vibe Coding, a paradigm where chemists interact with LLMs to generate executable programs for molecular tasks, has emerged as a flexible alternative to chemical agents wi…