most citedMitigating Hallucinations in Large Language Models via Self-Refinement-Enhanced Knowledge Retrieval

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physics.chem-ph2026

Explainable Molecular Structure Inference from GC--MS with Diffusion Models and LLM Reranking

Changlin Liu, Tianyu Yi, Chengchun Liu +2

GC--EI--MS is an important technique for analyzing volatile and semivolatile compounds in complex samples. However, conventional methods rely heavily on reference spectral library…

physics.chem-ph2026

Hypothesis-and-Refinement Learning of Organic Structures from Multimodal Spectroscopic Data

Chengchun Liu, Zhiyuan Yan, Li Yuan +5

Determining molecular structures from spectroscopic data remains fundamentally challenging because the inverse problem is intrinsically underdetermined: individual spectra are spar…