most citedSpectra-to-Structure and Structure-to-Spectra Inference Across the Periodic Table

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cs.CL2026

How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning?

Yufeng Wang, Lu Wei, Lin Liu +2

Mass spectrometry (MS) is a powerful analytical technique for identifying small molecules, yet determining complete molecular structures directly from tandem mass spectra (MS/MS) r…

cs.CL2025

Retrieval as a Decision: Training-Free Adaptive Gating for Efficient RAG

Yufeng Wang, Lu wei, Haibin Ling

Retrieval-Augmented Generation (RAG) improves factuality but retrieving for every query often hurts quality while inflating tokens and latency. We propose Training-free Adaptive Re…