Tatiana Konstantinova

Nisar Nellikunnummel, Andi Barbour, Lutz Wiegart et al.

We present a fully convolutional denoising autoencoder (FC-DAE) for denoising two-time intensity-intensity correlation functions ($C_2$) in X-ray photon correlation spectroscopy (XPCS). Unlike conventional denoising autoencoders that are typically restricted to fixed input sizes, the FC-DAE accepts inputs of arbitrary dimensions while preserving correlation structures across diverse dynamical regimes. The model is trained using experimentally derived $C_2$ data collected at NSLS-II beamlines, with data augmentation applied to expand the diversity of the dataset and reduce overfitting. The FC-DAE successfully recovers intricate dynamical features in low signal-to-noise conditions while maintaining structural fidelity. To assess reconstruction reliability, we employ quantitative metrics to evaluate structural fidelity and identify potential model-induced bias. Our results demonstrate that the FC-DAE provides robust denoising performance with high computational efficiency, enabling recovery of XPCS dynamics under photon-limited and low-dose measurement conditions.

Ethan Baron, Boris Oreshkin, Ruijun Ma et al.

Many time series applications require access to multi-step forecast trajectories in the form of sample paths. Recently, time series foundation models have leveraged multi-step lookahead predictions to improve the quality and efficiency of multi-step forecasts. However, these models only predict independent marginal distributions for each time step, rather than a full joint predictive distribution. To generate forecast sample paths with realistic correlation structures, one typically resorts to autoregressive sampling, which can be extremely expensive. In this paper, we present a copula-based approach to efficiently generate accurate, correlated sample paths from existing multi-step time series foundation models in one forward pass. Our copula-based approach generates correlated sample paths orders of magnitude faster than autoregressive sampling, and it yields improved sample path quality by mitigating the snowballing error phenomenon.

Tatiana Konstantinova, Lutz Wiegart, Maksim Rakitin et al.

Analysis of X-ray Photon Correlation Spectroscopy (XPCS) data for non-equilibrium dynamics often requires manual binning of age regions of an intensity-intensity correlation function. This leads to a loss of temporal resolution and accumulation of systematic error for the parameters quantifying the dynamics, especially in cases with considerable noise. Moreover, the experiments with high data collection rates create the need for automated online analysis, where manual binning is not possible. Here, we integrate a denoising autoencoder model into algorithms for analysis of non-equilibrium two-time intensity-intensity correlation functions. The model can be applied to an input of an arbitrary size. Noise reduction allows to extract the parameters that characterize the sample dynamics with temporal resolution limited only by frame rates. Not only does it improve the quantitative usage of the data, but it also creates the potential for automating the analytical workflow. Various approaches for uncertainty quantification and extension of the model for anomalies detection are discussed.

Tatiana Konstantinova, Phillip M. Maffettone, Bruce Ravel et al.

Imaging, scattering, and spectroscopy are fundamental in understanding and discovering new functional materials. Contemporary innovations in automation and experimental techniques have led to these measurements being performed much faster and with higher resolution, thus producing vast amounts of data for analysis. These innovations are particularly pronounced at user facilities and synchrotron light sources. Machine learning (ML) methods are regularly developed to process and interpret large datasets in real-time with measurements. However, there remain conceptual barriers to entry for the facility general user community, whom often lack expertise in ML, and technical barriers for deploying ML models. Herein, we demonstrate a variety of archetypal ML models for on-the-fly analysis at multiple beamlines at the National Synchrotron Light Source II (NSLS-II). We describe these examples instructively, with a focus on integrating the models into existing experimental workflows, such that the reader can easily include their own ML techniques into experiments at NSLS-II or facilities with a common infrastructure. The framework presented here shows how with little effort, diverse ML models operate in conjunction with feedback loops via integration into the existing Bluesky Suite for experimental orchestration and data management.