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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
Inferring molecular structures from infrared (IR) spectra is a fundamental yet challenging problem. A key difficulty is that an IR spectrum provides limited structural information:…
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…