An unmixing framework in which the decoder of a physics-constrained autoencoder is restricted to a data-driven spectroscopic dictionary: band centers, widths, and pseudo-Voigt shapes are measured from the dataset and fixed, and the network learns only nonnegative band amplitudes, a smooth B-spline background, and a per-pixel gain.
Comparative experiments demonstrate that the TCN model outperforms state-of-the-art methods including SpecNet, VECTOR, LSTM, Bi-LSTM, GAN, and CNN + GRU in identifying authentic Raman peaks, and significantly reduces computational cost.
Kang-Wen Yang, Yuan E. Long, Yu-Xin Zhang et al.· Spectrochimica Acta Part A -...· 0 citations
Transient absorption spectroscopy (TAS) is a cornerstone for investigating dynamical mechanisms in quantum dots, photovoltaics, and photosynthesis. A primary challenge in the field is the development of high-sensitivity techniques capable of probing species in low-signal regimes, such as single-molecule detection, spat...
Shi K. Li, Fan Xu, Wei-Qian Zhao et al.· Analytical Chemistry· 0 citations
This work presents a machine learning-based reconstruction framework that enables rapid spectral inference under realistic detector conditions, without a priori assumptions on spectral shape during inference, and demonstrates robust reconstruction across diverse spectral morphologies and flux levels.
Anandaeaswaran Brainthra, C. Armstrong, G. Scott et al.· Machine Learning: Science an...· 0 citations
MolDeTr addresses the spectrum-conditioned inverse problem and extracts spin-system parameters directly from measured 1D 1H NMR spectra, thereby substantially improving chemical-shift prediction precision by one to 2 orders of magnitude compared to existing structure-conditioned approaches.
N. Schmid, Marc Wanner, G. Fischetti et al.· Analytical Chemistry· 1 citation
Spectral noise limits the reliability of deep-learning ellipsometry (DLE), particularly under short measurement times required for high-throughput materials characterization. Here, we propose an adaptive denoising framework that integrates a Mixture-of-Experts (MoE) module into a U-Net architecture for spectroscopic el...
Yuki Yamamoto, R. Iwayama, Y. Ikarashi et al.· Machine Learning: Science an...· 0 citations
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