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Same Claim, Different Interpretations: How LLM Agents Resolve Ambiguity in Scientific Claims
Delip Rao, Ahmed Muharram, Chris Callison-Burch
Co-scientists and agentic scientific claim verifiers are increasingly used to assess claims across the sciences. Natural-language scientific claims, written for human experts, are…
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…
What Do Current Systematic Generalization Tasks Miss? A Reasoning-Centered Analysis
Chengwen Qi, Deheng Ye, Yatao Bian
Systematic generalization, the ability to solve novel problems by recombining known atomic elements, is central to human intelligence but difficult to study rigorously under contro…
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…
Do LLMs Truly Generalize in the Molecular Domain? A Perturbation-Based Analysis
Jiatong Li, Weida Wang, Changmeng Zheng +4
Large Language Models (LLMs) have recently shown promise in molecular discovery, yet a gap remains between their probabilistic nature over discrete sequential tokens and the rigid…
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…