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The paper presents a physics‑aware, multi‑domain self‑supervised learning framework for Raman spectroscopy that uses a masked autoencoder with a sparse Voigt‑profile decoder and a denoising objective. It learns transferable spectral representations from diverse biological, chemical, forensic, and materials datasets, and demonstrates improved performance on substance classification, component identification, concentration estimation, and spectral denoising. The study shows that self‑supervised pretraining is especially beneficial for tasks with limited labeled data, that attention‑based probing reveals richer information than linear probing, and that larger encoders benefit more from pretraining.
arXiv:2608. 02157v1 Announce Type: new Abstract: Raman spectroscopy enables non-destructive, label-free molecular characterization across materials science, biomedicine and process monitoring.
Raman spectroscopy enables non-destructive, label-free molecular characterization across materials science, biomedicine and process monitoring. Predictive Raman datasets often contain few labelled spectra and thousands of ordered wavenumbers, with informative variation within bands and across distant spectral regions.
The paper introduces a wavenumber-aware deep learning approach that represents each Raman spectral point as an intensity–wavenumber pair and uses Transformer positional encodings derived from the wavenumber. This method remains robust to noise, sparse sampling, and partial spectral coverage across various neural network architectures, outperforming index-based and learned encodings when only part of the spectrum is observed. The approach was validated on Raman spectra from three bacterial species, their synthetic mixtures, and a public 30-isolate bacterial benchmark, demonstrating consistent performance on unseen sampling grids.
arXiv:2605.02003v3 Announce Type: replace Abstract: Machine Learning (ML) has transformed many scientific fields, yet key applications still lack standardized benchmarks. Raman spectroscopy, a widely...
arXiv:2607. 10196v1 Announce Type: new Abstract: Access to sufficiently large biomedical datasets remains a major obstacle for machine learning in Raman spectroscopy-based diagnostics.