arXiv:2606. 14169v1 Announce Type: new Abstract: Raman spectroscopy provides label-free, chemically specific characterization of biological systems and has become an important tool for cancer diagnosis, molecular subtyping, microbiological identification, and intraoperative decision support.
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.
arXiv:2608. 02157v1 Announce Type: new Abstract: Raman spectroscopy enables non-destructive, label-free molecular characterization across materials science, biomedicine and process monitoring.
Sharpness-Aware Minimization (SAM) is applied to improve the generalization of machine learning models for classifying bacterial Raman spectra, a technique that could enable rapid, portable diagnostics for antimicrobial resistance. The study shows that SAM can increase classification accuracy by up to 10.5% on a single data split and by an average of 2.7% across multiple splits compared to the traditional Adam optimizer. These gains demonstrate SAM’s potential to enhance the clinical utility of AI-powered Raman spectroscopy tools.
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:2606. 27096v1 Announce Type: new Abstract: Transformer-based models have recently attracted increasing attention for Raman spectral classification.
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.
arXiv:2609.14360v1 Announce Type: new Abstract: In practical molecular characterization, small-molecule structure identification benefits from complementary spectroscopic evidence, but missing, degra...
arXiv:2608. 13341v1 Announce Type: cross Abstract: Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging.
The paper presents a Raman spectroscopy and machine‑learning framework that uses t‑SNE, K‑means, Decision Trees, and NNLS‑based spectral decomposition to authenticate edible oils. In pure oils, Decision Trees achieved 100% accuracy using only four Raman variables out of 1866 features, while in matrix‑containing samples, NNLS‑based PI‑AI improved classification to about 85–86% with only four to five key variables. The approach yields highly compact, interpretable spectral representations that enable accurate oil identification with minimal data footprint.
Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging. Conventional interpretation is labor-intensive, relies on prior knowledge and reference spectra, and is difficult to scale, whereas most machine-learning methods are tailored to individual tasks or datasets, require large labeled training sets, and transfer poorly across analytical objectives and experimental datasets.
arXiv:2607. 02212v1 Announce Type: cross Abstract: Aqueous solubility is a key property in early-stage drug discovery, but most predictive models merge physicochemical descriptors and molecular graph information into a single representation, obscuring whether a prediction is driven by global chemistry, molecular structure, or both.