4 papers
Transferable Mass Spectrum Prediction via Reference-Guided Test-time Specialization
Yunhua Zhong, Runting Li, Yifan Li +5
Tandem mass spectrum prediction supports compound identification across metabolomics, natural-product discovery, and environmental analysis. However, pretrained predictors often de…
Simulation-to-real transfer learning for infrared spectroscopic chemical sensing and analysis from molecules to complex samples
Yusen Tan, Yixuan Chen, Zheng Fang +8
Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging. Conventional interpretation is labor-…
PepSpecBench: A Unified Evaluation Benchmark for Peptide Tandem Mass Spectrometry Prediction
Zhiwen Yang, Pan Liu, Yifan Li +2
Tandem mass spectrometry provides a high-throughput framework for identifying and quantifying proteins in complex biological samples. In computational proteomics, predicting peptid…
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…