candidate calibration 1chemical informatics 1infrared spectroscopy 1model-agnostic 1molecular structure prediction 1
From the 1 of 7 linked papers with an AI index.
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cs.AI2026
SpecCal: Ambiguity-Aware Candidate Calibration for Infrared Spectrum-Based Molecular Structure Reconstruction
Yixuan Chen, Bo Liu, Yusen Tan +3
The paper presents SpecCal, a training‑free, model‑agnostic framework that re‑ranks and augments candidate molecules to improve reconstruction of molecular structures from infrared…
cs.AI2026
FlexMS: A Unified Public Benchmark for Molecule Tandem Mass Spectrum Prediction
Yunhua Zhong, Yixuan Tang, Yifan Li +5
Tandem mass spectrometry (MS/MS) is central to small molecule identification, but current deep learning systems for spectrum prediction still remain difficult to evaluate and deplo…