RamanPFN: learning from Raman spectral structure with a tabular foundation model

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. Latent-variable chemometrics accommodates collinear small-sample data but can obscure fine peak morphology, whereas deep spectral networks resolve this structure only after task-specific training. TabPFN avoids task-specific parameter fitting through pretrained in-context inference, but processes very wide inputs as feature-subsampled views that do not preserve joint visibility of related bands. We present RamanPFN, a spectral representation framework that encodes these dependencies before TabPFN inference. Global Compositional Unmixing constructs non-negative coordinates over the complete spectrum so that distant bands with shared latent variation occupy a common predictive axis. Local Vibrational Subspace Encoding represents contiguous wavenumber regions with multiple orthogonal modes that retain independent changes in peak shape, intensity and position. The representations are evaluated separately and combined at the prediction level. Evaluation covered 150 tasks from 74 public Raman datasets. RamanPFN reduced root-mean-square error by 19.6% on average across 129 regression targets relative to direct TabPFN inference and further reduced the remaining classification error by 9.0% across 21 classification tasks. These results establish explicit spectral representation as an effective interface between high-dimensional Raman measurements and reusable tabular inference.

Quantum Spectral Model: Data Reuploading with Input-Conditioned Frequency Support

A central design principle in modern machine learning and artificial intelligence is to align a model's inductive bias with the structure of its input data. For matrix-valued inputs, relevant matrix-level relationships can be characterised through spectral values and spectral subspaces; however, common coordinate-wise rotation-gate data-encoding unitaries used in most quantum machine learning models do not explicitly construct such a matrix-level representation. We introduce Quantum Spectral Models (QSMs), in which we construct the generator of the data-encoding unitary directly from each input matrix. We study three QSM variants based on symmetric, global block, and non-overlapping patch-local block Hamiltonians. Their outputs admit truncated Fourier representations in which input-dependent spectral gaps supply candidate phase carriers, while spectral subspaces help determine their coefficients. We evaluate the QSMs and comparison quantum models on two matrix representations of Pendigits and two controlled synthetic tasks defined by spectral statistics. At the largest evaluated circuit depth, QSM variants lead the tested quantum models in mean test accuracy across all four benchmarks. The patch-local QSM leads on Pendigits, whereas the global block-Hamiltonian QSM leads on the controlled spectral tasks. Ablations show a task-dependent reversal: subspace-preserving controls perform better on Pendigits, whereas spectral-value-only controls lead among the tested ablations on the synthetic tasks. Together, these results shed new light on quantum machine-learning model design by showing how input-conditioned spectral representations can provide an analysable inductive bias, while offering a broader perspective on structure-aware model design in machine learning and artificial intelligence.