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At least 217 records · Page 12

Poisson Log-Normal Process for Count Data Prediction

Modeling count data is important in physics and other scientific disciplines, where measurements often involve discrete, non-negative quantities such as photon or neutrino detection events. Traditional parametric approaches can be trained to generate integer-count predictions but may struggle with capturing complex, non-linear dependencies often observed in the data. Gaussian process (GP) regression provides a robust non-parametric alternative to modeling continuous data; however, it cannot generate integer outputs. We propose the Poisson Log-Normal (PoLoN) process, a framework that employs GP to model Poisson log-rates. As in GP regression, our approach relies on the correlations between data points captured via GP kernel structure rather than explicit functional parameterizations. We demonstrate that the PoLoN predictive distribution is Poisson-LogNormal and provide an algorithm for optimizing kernel hyperparameters. Furthermore, we adapt the PoLoN approach to the problem of detecting weak localized signals superimposed on a smoothly varying background - a task of considerable interest in many areas of science and engineering. Our framework allows us to predict the strength, location and width of the detected signals. We evaluate PoLoN's performance using both synthetic and real-world datasets, including the open dataset from CERN which was used to detect the Higgs boson at the Large Hadron Collider. Our results indicate that the PoLoN process can be used as a non-parametric alternative for analyzing, predicting, and extracting signals from integer-valued data.

Saha, Anushka [Rutgers U., Piscataway]↗

Dynamic Transmission Line Switching Amid Wildfire-Prone Weather Under Decision-Dependent Uncertainty

During dry and windy seasons, environmental conditions significantly increase the risk of wildfires, exposing power grids to disruptions caused by transmission line failures. Wildfire propagation exacerbates grid vulnerability, potentially leading to prolonged power outages. To address this challenge, we propose a multistage optimization model that dynamically adjusts transmission grid topology in response to wildfire propagation, aiming to develop an optimal response policy. By accounting for decision-dependent uncertainty, where line survival probabilities depend on usage, we employ distributionally robust optimization to model uncertainty in line survival distributions. We adapt the stochastic nested decomposition algorithm and derive a deterministic upper bound for its finite convergence. To enhance computational efficiency, we exploit the Lagrangian dual problem structure for a faster generation of Lagrangian cuts. Using realistic data from the California transmission grid, we demonstrate the superior performance of dynamic response policies against two-stage alternatives through a comprehensive case study. In addition, after solving the multistage formulation, we construct easy-to-implement policies that significantly reduce computational burden while maintaining good performance in real-time deployment. History: Accepted by Russell Bent, Area Editor for Network Optimization: Algorithms and Applications. Funding: This work was supported by the U.S. Department of Energy, Office of Electricity [Grant DE-AC02-05CH11231]. The work of R. Jiang was supported in part by the U.S. National Science Foundation, Division of Electrical, Communications and Cyber Systems [Grant ECCS-1845980] and the U.S. Air Force Office of Scientific Research [Grant FA9550-23-1-0323]. Supplemental Material: The software that supports the findings of this study is available within the paper and its Supplemental Information ( https://pubsonline.informs.org/doi/suppl/10.1287/ijoc.2025.1210 ) as well as from the IJOC GitHub software repository ( https://github.com/INFORMSJoC/2025.1210 ). The complete IJOC Software and Data Repository is available at https://informsjoc.github.io/ .

Estrada-Garcia, Juan-Alberto↗

Summertime Marine Boundary Layer Cloud, Thermodynamic, and Drizzle Morphology over the Eastern North Atlantic: A Four-Year Study

Abstract Summertime remote sensor and in situ data from 2016 to 2019 collected at the ARM Eastern North Atlantic (ENA) Observatory are combined with aircraft measurements from the Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) campaign to quantify marine boundary layer (MBL) cloud, thermodynamic, and drizzle morphology in the region. A radar reflectivity–rainfall rate relationship ( Z – R ) is developed from aircraft data and 6-h cloud morphological regimes are identified from ENA data using a k -means algorithm driven by three independent inputs quantifying cloud thickness, drizzle intensity, and cloud field geometric complexity. Four separate MBL structural regimes representing non- or weakly drizzling single-layer stratocumulus, drizzling stratocumulus and cumulus-coupled stratocumulus, deep convection, and broken clouds embedded in northerly flow are identified. Single-layer stratocumulus is indicated when weak subtropical anticyclones are significantly west of the ENA site, and the MBL is cooler and drier than when drizzling and cumulus-coupled stratocumulus and broken clouds are observed. Drizzling and cumulus-coupled stratocumulus clouds are observed on the eastern flank of strong subtropical anticyclones in deep warm moist air masses with wind speeds exceeding 7 m s −1 and strong near-surface wind shear. Broken clouds exhibit strong wind shear near the inversion, while single-layer stratocumulus clouds have lower wind speeds and minimal shear. Net latent heat fluxes in the subcloud layer resulting from a combination of the ocean surface heat flux and evaporating drizzle average near zero over long periods in drizzling and cumulus-coupled stratocumulus. The ECMWF reanalysis version 5 (ERA5) is found to accurately represent single-layer stratocumulus properties, while producing significant discrepancies when drizzling stratocumulus and cumulus-coupled stratocumulus are observed.

54 ENVIRONMENTAL SCIENCES↗

4D Imaging of ZnO-Coated Nanoporous Al 2 O 3 Aerogels by Chemically Sensitive Ptychographic Tomography: Implications for Designer Catalysts

The 3D chemical structure (4D spectromicroscopy) of nanoporous Al 2 O 3 aerogels coated with ZnO by atomic layer deposition (ALD) was studied by multienergy scanning transmission X-ray microscopy. These materials are representative of a class of designer catalysts in which the nanoporous support is prepared separately from the active catalyst material, which is subsequently introduced by ALD, thereby allowing independent optimization of the morphology, chemistry, and spatial distribution of the support and catalyst. The samples studied were prepared by Ga ion and Xe plasma focused ion beam (FIB) milling as well as drop casting from water suspension. Zn L and Al K edge spectra of six samples with three different ZnO loadings were measured to investigate how loading and different sample preparation methods affect the 3D distribution of the ZnO and Al 2 O 3 . Scanning transmission X-ray microscopy (STXM) and ptychographic imaging at two energies each at the Zn L 3 and Al K edge were measured. The ptychography data were analyzed by using the SHARP reconstruction code to generate quantitative 2D chemical maps of the Al 2 O 3 and the ZnO. The STXM and ptychography maps were then measured at a sequence of tilt angles, covering up to 160° of rotation. The 3D structure of the ZnO and Al 2 O 3 was derived from the tilt series data by tomographic reconstruction using a compressed sensing algorithm. A twodimensional spatial resolution (half-period) of 6 nm, measured by Fourier ring correlation, and a 3D spatial resolution (half-period) of 9 nm, measured by Fourier shell correlation, were achieved when using the COSMIC beamline at the Advanced Light Source (ALS). The results show that for all of the ZnO loadings studied there is nonuniform coverage of the ZnO on the Al 2 O 3 aerogel framework. In addition, we found that both FIB methods create sample artifacts, although the distortion was less with Xe plasma than Ga ion FIB.

36 MATERIALS SCIENCE↗

Distributed Hierarchical Contour Trees

Contour trees are a significant tool for data analysis as they capture both local and global variation. However, their utility has been limited by scalability, in particular for distributed computation and storage. We report a distributed data structure for storing the contour tree of a data set distributed on a cluster, based on a fan-in hierarchy, and an algorithm for computing it based on the boundary tree that represents only the superarcs of a contour tree that involve contours that cross boundaries between blocks. This allows us to limit the communication cost for contour tree computation to the complexity of the block boundaries rather than of the entire data set.

Carr, Hamish A↗

buhito

buhito is a Python library for graph analysis and machine learning. Graphs can represent networks with objects as nodes and their relationships as edges. buhito focuses on graphlet methods that study graphs through enumerating their component subgraphs to enable interpretable and fast models of complex systems. The package provides tools for different algorithmic designs for computing, analyzing, and applying graphlets to research problems such as machine learning, data compression, and anomaly detection in graph-structured data. A central feature is performing decomposition data analysis on graphs for machine learning models. Implemented in Python and built upon open-source scientific libraries such as NetworkX, NumPy, and SciPy, buhito provides high-performance methods for researchers exploring the mathematical and computational foundations of graphlet analysis applicable to systems of different sizes.

Pimonova, Yulia↗

Characterizing and Mitigating Intraday Variability: Reconstructing Source Structure in Accreting Black Holes with mm-VLBI

The extraordinary physical resolution afforded by the Event Horizon Telescope has opened a window onto the astrophysical phenomena unfolding on horizon scales in two known black holes, M87* and Sgr A*. However, with this leap in resolution has come a new set of practical complications. Sgr A* exhibits intraday variability that violates the assumptions underlying Earth aperture synthesis, limiting traditional image reconstruction methods to short timescales and data sets with very sparse (u, v) coverage. We present a new set of tools to detect and mitigate this variability. We develop a data-driven, model-agnostic procedure to detect and characterize the spatial structure of intraday variability. This method is calibrated against a large set of mock data sets, producing an empirical estimator of the spatial power spectrum of the brightness fluctuations. We present a novel Bayesian noise modeling algorithm that simultaneously reconstructs an average image and statistical measure of the fluctuations about it using a parameterized form for the excess variance in the complex visibilities not otherwise explained by the statistical errors. These methods are validated using a variety of simulated data, including general relativistic magnetohydrodynamic simulations appropriate for Sgr A* and M87*. We find that the reconstructed source structure and variability are robust to changes in the underlying image model. We apply these methods to the 2017 EHT observations of M87*, finding evidence for variability across the EHT observing campaign. The variability mitigation strategies presented are widely applicable to very long baseline interferometry observations of variable sources generally, for which they provide a data-informed averaging procedure and natural characterization of inter-epoch image consistency.

79 ASTRONOMY AND ASTROPHYSICS↗

Simplex‐based model for nanoparticle grain identification in four‐dimensional scanning transmission electron microscopy data

Grain identification in polycrystalline nanoparticles, for example, determining which crystal phases are present at each spatial location, is fundamental to materials characterisation. This is particularly challenging when grains overlap extensively, as commonly occurs in four-dimensional scanning transmission electron microscopy (4D-STEM) datasets. We propose a simplex-based model (SBM) in which each simplex vertex represents the diffraction pattern (DP) of a pure grain, and the simplex edges and interior represent overlapping grains. Our SBM grain identification algorithm operates on the Bragg disk (BD) data matrix distilled from the 4D-STEM data to identify the grain membership at each scan position, together with a BD feature matrix whose columns represent the DPs for each constituent grain, which is important for identifying the crystal structure of each grain. We solve the model using a two-stage algorithm. In Stage 1, we adapt a linear mixing algorithm to estimate an initial BD feature matrix whose columns represent DPs of potentially overlapping grains. Our Stage 2 algorithm incorporates sparsity considerations to transform the initial BD feature matrix so that its columns represent DPs of pure grains. Using simulated datasets with various grain configurations, we demonstrate that SBM recovers both the BD feature matrix and membership maps more accurately than existing methods, even when a grain lacks any pure region and completely overlaps with other grains.

4D-STEM segmentation↗

Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts

Abstract Infrared (IR) spectra of adsorbate vibrational modes are sensitive to adsorbate/metal interactions, accurate, and easily obtainable in-situ or operando. While they are the gold standards for characterizing single-crystals and large nanoparticles, analogous spectra for highly dispersed heterogeneous catalysts consisting of single-atoms and ultra-small clusters are lacking. Here, we combine data-based approaches with physics-driven surrogate models to generate synthetic IR spectra from first-principles. We bypass the vast combinatorial space of clusters by determining viable, low-energy structures using machine-learned Hamiltonians, genetic algorithm optimization, and grand canonical Monte Carlo calculations. We obtain first-principles vibrations on this tractable ensemble and generate single-cluster primary spectra analogous to pure component gas-phase IR spectra. With such spectra as standards, we predict cluster size distributions from computational and experimental data, demonstrated in the case of CO adsorption on Pd/CeO 2 (111) catalysts, and quantify uncertainty using Bayesian Inference. We discuss extensions for characterizing complex materials towards closing the materials gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Encoding nonlinear and unsteady aerodynamics of limit cycle oscillations using nonlinear sparse Bayesian learning

This article investigates the applicability of a recently proposed, nonlinear sparse Bayesian learning (NSBL) algorithm to identify and estimate the complex aerodynamics of limit cycle oscillations. NSBL provides a semi-analytical framework for determining the data-optimal sparse model nested within a (potentially) over-parameterized model. This is particularly relevant to nonlinear dynamical systems where modelling approaches involve the use of physics-based and data-driven components. In such cases, the data-driven components, where analytical descriptions of the physical processes are not readily available, are often prone to overfitting, meaning that the empirical aspects of these models will often involve the calibration of an unnecessarily large number of parameters. While an overparameterized model may fit the observed data well, such models may be inadequate for making predictions in regimes that are different from those wherein the data were recorded. In view of this, it is desirable to not only calibrate the model parameters, but also identify the optimal compromise between data fit and model complexity. In this article, we exhibit the optimal model discovery for an aeroelastic system wherein the structural dynamics are well-known and described by a differential equation model, coupled with a semi-empirical aerodynamic model for laminar separation flutter, resulting in low-amplitude limit cycle oscillations (LCO). To illustrate the performance of the algorithm, in this article, we use synthetic data and demonstrate the ability of the algorithm to correctly rediscover the optimal model and model parameters, given a known data-generating model. The synthetic data are generated from a forward simulation of a known differential equation model with parameters selected so as to mimic the dynamics observed in wind-tunnel experiments. Subsequently, we demonstrate the performance of the algorithm for model selection using noisy LCO data from wind tunnel experiments. As there is no ground truth available for the experimental data case, we provide a comparison between NSBL and Bayesian model selection to validate the results, and demonstrate the use of NSBL as an efficient alternative to traditional methods.

97 MATHEMATICS AND COMPUTING↗

Chasing Accreted Structures within Gaia DR2 Using Deep Learning

In previous work, we developed a deep neural network classifier that only relies on phase-space information to obtain a catalog of accreted stars based on the second data release of Gaia (DR2). In this paper, we apply two clustering algorithms to identify velocity substructure within this catalog. We focus on the subset of stars with line-of-sight velocity measurements that fall in the range of Galactocentric radii $r\in [6.5,9.5]\,{\rm{kpc}}$ and vertical distances $| z| \lt 3\,{\rm{kpc}}$. Known structures such as Gaia Enceladus and the Helmi stream are identified. The largest previously unknown structure, Nyx, is a vast stream consisting of at least 200 stars in the region of interest. This study displays the power of the machine-learning approach by not only successfully identifying known features but also discovering new kinematic structures that may shed light on the merger history of the Milky Way.

Astronomy & Astrophysics↗

Tactical Analysis for Calculating Contextual Risk at Boundaries: Summary of Laboratory Directed Research & Development Effort

The Tactical Analysis for Calculating Contextual Risk at Boundaries (TACCRAB) tool is an innovative digital twin (DT) platform and automated risk algorithm designed to transform operational decision-making in structured screening environments, with an initial focus on Southern Border Land Ports of Entry (POEs). The invention provides integration points for advanced artificial intelligence, predictive modeling, and real-time data analysis to produce a comprehensive risk management tool that enables proactive, data-informed security strategies. The core inventive features of TACCRAB center on its unique risk algorithm, which dynamically calculates contextual risk by synthesizing historical data, near real-time streaming data from the checkpoints themselves, and AI-generated predictions. Unlike traditional risk assessment methods, TACCRAB utilizes a DT to provide comprehensive operational insights, allowing stakeholders to visualize, simulate, and optimize checkpoint configurations with unprecedented speed and contextual awareness. TACCRAB's key innovation lies in its ability to combine multiple complex inputs - including technology detection probabilities, resource availability, screening pathway characteristics, and threat actor behavioral patterns - into a unified risk calculation and update these inputs based on changing operational and environmental conditions. By leveraging a DT that continuously updates and learns from linked data, TACCRAB can suggest adaptive mitigation strategies that minimize risk while maintaining operational efficiency. Particularly novel is the platform's approach to decision support, which goes beyond static risk assessment. The DT provides dynamic metrics such as wait times, resource allocation effectiveness, and potential emerging threat scenarios, enabling users to view sophisticated, relevant what-if simulations and optimize checkpoint operations in near real-time. The system's architecture allows for generalized application across different screening environments, such as secure facilities, ports of entry, and soft targets, making it a versatile tool for security and operational management. The invention distinguishes itself through its comprehensive integration of predictive modeling, AI-driven pattern discovery, and user-friendly interface design. By combining these elements, TACCRAB transforms complex risk data into actionable insights, supporting decision-makers at various organizational levels - from booth agents making split-second screening decisions to checkpoint managers optimizing the day's resource allocation to strategic planners managing long-term investments.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Studying the hadron structure with PANDA and CLAS using machine learning techniques

The hadron spectroscopy and structure are currently very active fields of research to study the non-perturbative regime of quantum chronodynamics. The first one studies the complex structure of excited hadrons by looking at their decay products, while the latter uses lepton scattering on nucleons. Both methods require reconstruction algorithms with great efficiency and good particle identification and background rejection rates. This work aims to provide these by either improving the existing methods or developing new ones. The first part of this document presents a feasibility study of a predicted hybrid charmonium state for the PANDA experiment. Lattice QCD calculations predict the ground state hybrid charmonium to be a spin exotic with quantum numbers of JP C = 1?+ at a mass of around 4.3 GeV with a width to be around 20 MeV. A machine learning based data analysis scheme is proposed to further improve the signal efficiency and the background reduction, alongside with improvements of the analysis software (PandaRoot), that are vital for this study. These improvements include a reworked clustering algorithm for the electromagnetic calorimeter (EMC) and an optimized monte carlo matching for neutral particles. The second part of this document is about studying the proton structure. A multidimensional study of the structure function ratio Fsin(?)LU /FUU has been performed for K±, based on the measurement of beam-spin asymmetries. It uses the high statistics data recorded with the CLAS12 spectrometer at Jefferson Laboratory. Fsin(?)LU is a twist-3 quantity that provides information about the quark gluon correlations in the proton. This document will present for the first time a simultaneous analysis of two kaon channels over a large kinematic range of z, xB , PT and Q2 with virtualities Q2 ranging from 1 GeV2 up to 8 GeV2 using machine learning techniques for improved particle identification.

Kripko, Aron↗

Virtual refrigerant charge sensor for variable-speed heat pumps based on feature selection

The refrigerant charge level in heat pump systems significantly impacts their energy efficiency. Virtual refrigerant charge (VRC) sensing technology has been comprehensively investigated and well-established due to its lower cost compared to physical sensors. However, the previous VRC research often relied on expert judgment and physical reasoning for their variable selection, which can potentially select redundant (or highly correlated) or insignificant features, and it is also primarily focused on single-speed systems. To address these challenges, this study proposes a VRC algorithm for variable-speed heat pumps that selects features through a rigorous feature selection method in combination with physical insights. We also propose a piecewise linear model structure segmented by subcooling temperature to accurately predict charge levels, particularly when subcooling temperatures are substantially low. The proposed algorithm was evaluated using experimental data of a residential R410A heat pump, and the performance was compared with two baseline VRC algorithms. The results are: (1) The proposed algorithm outperforms for the case with subcooling temperature less than 1 °C. (2) The proposed algorithm achieves a tested mean absolute percentage error (MAPE) of 4.23%, and improves the overall accuracy for cooling conditions by approximately 60%, compared with the two baseline algorithms. (3) The proposed algorithm uses two fewer features and improves the accuracy for undercharge cooling conditions by 68.0%, compared with baseline algorithm 2. These improvements enhance prediction accuracy and prevent overfitting, providing a more reliable refrigerant charge level prediction and helping improve the heat pump energy efficiency.

Liang, Chenjiyu↗

Bi-fidelity variational auto-encoder for uncertainty quantification

Quantifying the uncertainty of quantities of interest (QoIs) from physical systems is a primary objective in model validation. However, achieving this goal entails balancing the need for computational efficiency with the requirement for numerical accuracy. To address this trade-off, we propose a novel bi-fidelity formulation of variational auto-encoders (BF-VAE) designed to estimate the uncertainty associated with a QoI from low-fidelity (LF) and high-fidelity (HF) samples of the QoI. Here, this model allows for the approximation of the statistics of the HF QoI by leveraging information derived from its LF counterpart. Specifically, we design a bi-fidelity auto-regressive model in the latent space which is integrated within the VAE’s probabilistic encoder–decoder structure. An effective algorithm is proposed to maximize the variational lower bound of the HF log-likelihood in the presence of limited HF data, resulting in the synthesis of HF realizations with a reduced computational cost. Additionally, we introduce the concept of the bi-fidelity information bottleneck (BF-IB) to provide an information-theoretic interpretation of the proposed BF-VAE model. Our numerical results demonstrate that the BF-VAE leads to considerably improved accuracy, as compared to a VAE trained using only HF data, when limited HF data is available.

42 ENGINEERING↗

Joint Inversion of Body Wave Arrival Times, Surface Wave Dispersion Data and Receiver Functions: Method and Application to South China

In this work, we have developed a new joint inversion method that incorporates body wave arrival times, surface wave dispersion and receiver functions to simultaneously update earthquake locations and constrain three-dimensional P-wave (Vp) and S-wave velocity (Vs) models. Due to complementary sensitivities of the three types of data, the proposed joint inversion algorithm can reduce the intrinsic non-uniqueness of inversions using fewer types of data and better determine smooth velocity variations and velocity discontinuities. Synthetic tests demonstrate the advantages of this new joint inversion algorithm in resolving velocity structures, especially in constraining velocity gradients across the Moho interface. We have applied the proposed joint inversion algorithm to image the lithosphere velocity structure of south China. The inverted Vp and Vs models fit body wave arrival times, surface wave dispersion and receiver functions well. We further analyzed the distribution of Vs gradients across the Moho interface in detail, which helps us better understand tectonics in south China.

58 GEOSCIENCES↗

Pattern-matching indexing of Laue and monochromatic serial crystallography data for applications in materials science

Serial crystallography data can be challenging to index, as each frame is processed individually, rather than being processed as a whole like in conventional X-ray single-crystal crystallography. An algorithm has been developed to index still diffraction patterns arising from small-unit-cell samples. The algorithm is based on the matching of reciprocal-lattice vector pairs, as developed for Laue microdiffraction data indexing, combined with three-dimensional pattern matching using a nearest-neighbors approach. As a result, large-bandpass data (e.g. 5–24 keV energy range) and monochromatic data can be processed, the main requirement being prior knowledge of the unit cell. Furthermore, angles calculated in the vicinity of a few theoretical and experimental reciprocal-lattice vectors are compared, and only vectors with the highest number of common angles are selected as candidates to obtain the orientation matrix. Global matching on the entire pattern is then checked. Four indexing options are available, two for the ranking of the theoretical reciprocal-lattice vectors and two for reducing the number of possible candidates. Furthermore, the algorithm has been used to index several data sets collected under different experimental conditions on a series of model samples. Additionally, knowing the crystallographic structure of the sample and using this information to rank the theoretical reflections based on the structure factors helps the indexing of large-bandpass data for the largest-unit-cell samples. For small-bandpass data, shortening the candidate list to determine the orientation matrix should be based on matching pairs of reciprocal-lattice vectors instead of triplet matching.

36 MATERIALS SCIENCE↗

Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile

Structure refinement with reverse Monte Carlo (RMC) is a powerful tool for interpreting experimental diffraction data. To ensure that the under-constrained RMC algorithm yields reasonable results, the hybrid RMC approach applies interatomic potentials to obtain solutions that are both physically sensible and in agreement with experiment. To expand the range of materials that can be studied with hybrid RMC, we have implemented a new interatomic potential constraint in RMCProfile that grants flexibility to apply potentials supported by the Large-scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ) molecular dynamics code. This includes machine learning interatomic potentials, which provide a pathway to applying hybrid RMC to materials without currently available interatomic potentials. To this end, we present a methodology to use RMC to train machine learning interatomic potentials for hybrid RMC applications.

Cuillier, Paul↗