A Fully Convolutional Approach to Denoising Structural Dynamics Data from X-Ray Photon Correlation Spectroscopy

Scientific user facilities generate X-ray scattering data faster than traditional workflows can process them. We address this challenge across two settings, offline dataset exploration and live on-the-fly analysis. We train a domain-specific attention-based Convolutional Variational Autoencoder (C-VAE) on 1.5 million X-ray scattering images to learn low-dimensional representations capturing structural variation across diverse experimental conditions. The learned latent space reveals well-organized clusters and smooth trajectories reflecting experimental progression. It further supports controlled synthetic scattering image generation across diverse structural states. When deployed without retraining, the model organizes time-resolved film formation experiments at two synchrotron facilities into interpretable latent structures. Benchmarking against DINOv3 (ViT-7B), a general-purpose vision foundation model, demonstrates that domain-specific training yields more interpretable latent organization for scattering data. Both workflows are integrated within Latent Space Explorer, a component of the MLExchange platform, supporting interactive structural exploration across archived datasets and live experiments.

A lightweight and reproducible denoising pipeline for high-throughput Raman spectroscopy is presented. The approach relies on a one-dimensional convolutional autoencoder trained using a Noise2Noise strategy, requiring neither external spectral libraries nor high signal-to-noise reference spectra for training. From a reduced training subset composed of repeated short-exposure acquisitions, the model learns to reconstruct Raman spectra while efficiently suppressing stochastic noise. The method is evaluated on a heterogeneous mineral sample, using both quantitative spectral fidelity metrics (RMSE, SNR, SSIM) and task-oriented criteria based on unsupervised K-means classification. Results demonstrate that integration times as short as 5 ms per spectrum, which are typically insufficient for reliable interpretation, yield denoised spectra with high fidelity to the reference data while preserving chemically coherent maps. This work provides a practical trade-off between spectral quality and acquisition speed, enabling fast, adaptable Raman workflows compatible with routine laboratory use. It also offers a transferable framework for other one-dimensional spectroscopic modalities.

Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium motion has been limited. Here we establish X-ray photon correlation spectroscopy (XPCS), combined with domain-adaptive machine learning, as a quantitative probe of GB dynamics. Temperature- and grain-size-dependent two-time XPCS measurements in nanocrystalline silicon reveal pronounced departures from time-translation invariance, showing that GB relaxation can remain far from equilibrium over experimental timescales. However, direct extraction of quantitative physical information from these high-dimensional, noisy fluctuation maps faces a significant challenge. To overcome this barrier, we develop a semi-supervised learning framework that transfers physical parameter labels from continuum simulations to unlabeled experimental XPCS maps through domain-adaptive representation alignment. This AI-augmented approach enables the extraction of key kinetic parameters, including bulk diffusivity, GB stiffness, and effective GB concentration, directly from experimental XPCS measurements. Our results show how machine learning can transform indirect fluctuation signals into quantitative materials dynamics, providing a general route to study non-equilibrium defect motion in solids.