The results show that chemical CoT is neither a faithful explanation nor merely a post-hoc rationalization, but a hallucination-prone molecular scratchpad, which cautions against treating CoT as direct evidence of faithful reasoning and motivates process-level supervision beyond answer-only evaluation.
Jiatong Li, Yuxuan Ren, Weida Wang et al.· 1 citation
MolReFlect is proposed, a novel teacher-student framework, where a teacher LLM first generates and refines mappings between caption phrases and SMILES substructures and then explicitly teaches these detailed alignments to a student LLM, enabling LLMs to significantly outperform previous baselines.
Jiatong Li, Yunqing Liu, Wei Liu et al.· IEEE Transactions on Knowled...· 13 citations
The proposed Chem-R, a general Chemical Reasoning model designed to emulate the deliberative processes of chemists, achieves state-of-the-art performance on comprehensive benchmarks, surpassing leading LLMs, including Gemini-3-Pro and Kimi-k2.5.
Weida Wang, Benteng Chen, Di Zhang et al.· Proceedings of the 32nd ACM...· 0 citations
A Molecular Perturbation framework that generates syntax-valid structural variants of training molecules under controlled Graph Edit Distance (GED) to probe the manifold regularity of molecular LLMs and suggests that it can partially expand the local trust region and offer a promising direction for stabilizing molecular LLMs against structural variation.
Jiatong Li, Weida Wang, Changmeng Zheng et al.· 0 citations
A dual-view approach that connects clinical practice with computational methods is presented, establishing a five-level competency scheme following Miller’s Pyramid and linking deductive, inductive, and abductive reasoning patterns to common medical goals and tasks.