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NASA NTRS2011

Thermal Properties of A Solar Coronal Cavity Observed with the X-Ray Telescope on Hinode

Coronal cavities are voids in coronal emission often observed above high latitude filament channels. Sometimes, these cavities have areas of bright X-ray emission in their centers. In this study, we use data from the X-ray Telescope (XRT) on the Hinode satellite to examine the thermal emission properties of a cavity observed during July 2008 that contains bright X-ray emission in its center. Using ratios of XRT filters, we find evidence for elevated temperatures in the cavity center. The area of elevated temperature evolves from a ring-shaped structure at the beginning of the observation, to an elongated structure two days later, finally appearing as a compact round source four days after the initial observation. We use a morphological model to fit the cavity emission, and find that a uniform structure running through the cavity does not fit the observations well. Instead, the observations are reproduced by modeling several short cylindrical cavity "cores" with different parameters on different days. These changing core parameters may be due to some observed activity heating different parts of the cavity core at different times. We find that core temperatures of 1.75 MK, 1.7 MK and 2.0 MK (for July 19, July 21 and July 23, respectively) in the model lead to structures that are consistent with the data, and that line-of-sight effects serve to lower the effective temperature derived from the filter ratio.

Reeves, Katherine K.↗

DOE OSTI2018

daft [SWR-17-53]

Daft is a Haskell library that implements the key constructs of relational algebra via static structural typing. Its DataCube typeclass supports selection, projection, aggregation, disaggregation, natural joins, semijoins, and antijoins. Instances of DataCube include both map- and function-based representations. An additional abstract data type provides Vinyl-style, keyed relational tables for which an embedded domain-specific language compactly represents relational operations. Utility types and functions support serialization to tab-separated-value data files, JSON arrays, MongoDB documents, and PostgreSQL tables, including automatic detection and verification of the schema for the input data.

Bush, BrianW.↗

DOE OSTI2023

Hickson-like compact groups inhabiting different environments

ABSTRACT Although compact groups (CGs) of galaxies have been envisioned as isolated extremely dense structures in the Universe, it is accepted today that many of them could be not as isolated as thought. In this work, we study Hickson-like CGs identified in the Sloan Digital Sky Survey Data Release 16 to analyse these systems and their galaxies when embedded in different cosmological structures. To achieve this goal, we identify several cosmological structures where CGs can reside: nodes of filaments, loose groups, filaments, and cosmic voids. Our results indicate that 45 per cent of CGs do not reside in any of these structures, i.e. they can be considered non-embedded or isolated systems. Most of the embedded CGs are found inhabiting loose groups and nodes, while there are almost no CGs residing well inside cosmic voids. Some physical properties of CGs vary depending on the environment they inhabit. CGs in nodes show the largest velocity dispersions, the brightest absolute magnitude of the first-ranked galaxy, and the smallest crossing times, while the opposite occurs in non-embedded CGs. When comparing galaxies in all the environments and galaxies in CGs, CGs show the highest fractions of red/early-type galaxy members in most of the absolute magnitudes ranges. The variation between galaxies in CGs inhabiting one or another environment is not as significant as the differences caused by belonging or not to a CG. Our results suggest a plausible scenario for galaxy evolution in CGs in which both large-scale and local environments play essential roles.

Astronomy & Astrophysics↗

DOE OSTI2025

High-power test of a C-band linear accelerating structure with an RFSoC-based LLRF system

Normal conducting linear particle accelerators consist of multiple rf stations with accelerating structure cavities. Low-level rf (LLRF) systems are employed to set the phase and amplitude of the field in the accelerating structure and to compensate for the pulse-to-pulse fluctuation of the rf field in the accelerating structures with a feedback loop. The LLRF systems are typically implemented with analog rf mixers, heterodyne-based architectures, and discrete data converters. There are multiple rf signals from each of the rf stations, so the number of rf channels required increases rapidly with multiple rf stations. With a large number of rf channels, the footprint, component cost, and system complexity of the LLRF hardware will increase significantly. To meet the design goals of being compact and affordable for future accelerators, we have designed the next-generation LLRF (NG-LLRF) with a higher integration level based on RFSoC technology. The NG-LLRF system samples rf signals directly and performs rf mixing digitally. Further, the NG-LLRF has been characterized in loopback mode to evaluate the performance of the system and has also been tested with a standing-wave accelerating structure, a prototype for the Cool Copper Collider (C 3 ) with a peak rf power level up to 16.45 MW. The loopback test demonstrated amplitude fluctuation below 0.15% and phase fluctuation below 0.15°, which are considerably better than the requirements of C 3 . The rf signals from the different stages of the accelerating structure at different power levels are measured by the NG-LLRF, which will be critical references for the control algorithm designs. The NG-LLRF also offers flexibility in waveform modulation, so we have used rf pulses with various modulation schemes, which could be useful for controlling some of the rf stations in accelerators. In this paper, the high-power test results at different stages of the test setup will be summarized, analyzed, and discussed.

47 OTHER INSTRUMENTATION↗

NASA NTRS2001

Full-Time, Eye-Safe Cloud and Aerosol Lidar Observation at Atmospheric Radiation Measurement Program Sites: Instruments and Data Analysis

Atmospheric radiative forcing, surface radiation budget, and top of the atmosphere radiance interpretation involves a knowledge of the vertical height structure of overlying cloud and aerosol layers. During the last decade, the U.S. Department of Energy through I the Atmospheric Radiation Measurement (ARM) program has constructed four long- term atmospheric observing sites in strategic climate regimes (north central Oklahoma, In Barrow. Alaska, and Nauru and Manus Islands in the tropical western Pacific). Micro Pulse Lidar (MPL) systems provide continuous, autonomous observation of all significant atmospheric cloud and aerosol at each of the central ARM facilities. Systems are compact and transmitted pulses are eye-safe. Eye-safety is achieved by expanding relatively low-powered outgoing Pulse energy through a shared, coaxial transmit/receive telescope. ARM NIPL system specifications, and specific unit optical designs are discussed. Data normalization and calibration techniques are presented. A multiple cloud boundary detection algorithm is also described. These techniques in tandem represent an operational value added processing package used to produce normalized data products for Cloud and aerosol research and the historical ARM data archive.

Campbell, James R.↗

DOE OSTI2026

RU Net for Automatic Characterization of TRISO Fuel Cross Sections

TRistructural ISOtropic (TRISO) particle fuel is a type of nuclear fuel known for its high-temperature and high-burnup performance. Each sub-millimeter diameter TRISO particle consists of uranium-oxycarbide (UCO) or UO2 fuel kernel, coated with buffer, inner pyrolytic carbon (IPyC), silicon carbide (SiC), and outer pyrolytic carbon (OPyC) layers. The SiC layer acts as the main containment barrier for the TRISO particle to retain the fission products, while the IPyC and OPyC layers provide additional barriers to the release of fission products, especially fission gases. During irradiation, phenomena like kernel swelling, buffer densification, and IPyC fracture may impact fuel performance. Post-irradiation microscopy on entire compact cross sections or samples of individual particles deconsolidated from compacts is often used to identify these irradiation-induced changes in morphology. However, each fuel compact generally contains thousands of TRISO particles. To get statistical information on these phenomena, it is cumbersome work if done manually. For example, to get information about swelling/densification behaviors of different layers or kernels after irradiation, researchers previously manually measured the perimeter of each TRISO layer in hundreds of particles after four rounds of iterative grinding and polishing encompassing more than 2000 cross-section images for a total of four fuel compacts. To attempt to reduce the subjectivity inherent in that process and accelerate data analysis, we conducted a study on the automatic TRISO layer segmentation on cross-sectional microscopic images using Convolutional Neural Networks (CNNs). CNNs are a class of machine learning algorithms specifically designed for processing structured grid data that have gained popularity in recent years due to their remarkable performance in various computer vision tasks, including image classification, object detection, and image segmentation. In this research, we have generated the large irradiated TRISO layer dataset with more than 2000 cross-section TRISO microscopic images and the corresponding annotated images. Based on these annotated images, we have employed different CNNs for automatic segmentation of different TRISO layers. These include RU-Net (developed in this study), as well as three existing architectures: U-Net, Residual Network (ResNet), and Attention U-Net. The preliminary results show that the model based on RU-Net has the best performance in terms of intersection-over-union (IoU). Through the aid of these CNN models, we can expedite the analysis of TRISO particle cross-sections, significantly reducing the manual labor involved and improving the objectivity of the segmentation results.

Convolutional Neural Networks↗

NASA NTRS1988

VLBI angular broadening measurements in the Cygnus region

Multiple-frequency VLBI observations of eight compact radio sources with lines of sight which cross the Galactic plane in Cyg are reported. The data are presented in a table and map and analyzed, with a focus on angular broadening (AB) induced by interstellar scattering. AB is confirmed in four of the sources, whereas the structures of the other four appear to be intrinsic. The AB is found to be limited to a region within a few deg of the Galactic plane.

Fey, A. L.↗

NASA NTRS2007

Optimizing RHESSI X-ray Imaging

RHESSI X-ray imaging is possible with angular resolution as fine as 2 arcsec (FWHM) at energies from as low as 3 keV to >100 keV. However, taking full advantage of this capability has proven to be challenging given the Fourier-transform imaging technique that is used, specific instrumental considerations that must be taken into account, and the many different options of the available image reconstruction algorithms. Such considerations as the best reconstruction algorithm to use, the optimal weighting of the different Fourier components, deciding between short image integration times and rapid imaging cadence, the different energy ranges covered by the 9 detectors, the effect of pulse pile-up and albedo, etc. must all be taken into account in obtaining and interpreting RHESSI X-ray images. This poster describes different techniques for optimizing the image reconstruction depending on the science objectives - identifying compact or extended sources, searching for source motion, obtaining the best photometry, determining the believability of different features in an image, etc. The emphasis is on making full use of data from all the RHESSI detectors, including the ones behind the finest grids when warranted by the source structure. This is the case for the hard X-ray emission along the ribbons of the flare on 2005 May 13 reported by Liu et al. (2007) and this event will be used as an example.

Dennis, Brian R.↗

NASA NTRS2011

A Panchromatic Imaging Fourier Transform Spectrometer for the NASA Geostationary Coastal and Air Pollution Events Mission

This paper summarizes the design and development of the Panchromatic Imaging Fourier Transform Spectrometer (PanFTS) for the NASA Geostationary Coastal and Air Pollution Events (GEO-CAPE) Mission. The PanFTS instrument will advance the understanding of the global climate and atmospheric chemistry by measuring spectrally resolved outgoing thermal and reflected solar radiation. With continuous spectral coverage from the near-ultraviolet through the thermal infrared, this instrument is designed to measure pollutants, greenhouse gases, and aerosols as called for by the U.S. National Research Council Decadal Survey; Earth Science and Applications from Space: National Imperatives for the Next Decade and Beyond1. The PanFTS instrument is a hybrid instrument based on spectrometers like the Tropospheric Emissions Spectrometer (TES) that measures thermal emission, and those like the Orbiting Carbon Observatory (OCO), and the Ozone Monitoring Instrument (OMI) that measure scattered solar radiation. Simultaneous measurements over the broad spectral range from IR to UV is accomplished by a two sided interferometer with separate optical trains and detectors for the ultraviolet-visible and infrared spectral domains. This allows each side of the instrument to be independently optimized for its respective spectral domain. The overall interferometer design is compact because the two sides share a single high precision cryogenic optical path difference mechanism (OPDM) and metrology laser as well as a number of other instrument systems including the line-of-sight pointing mirror, the data management system, thermal control system, electrical system, and the mechanical structure. The PanFTS breadboard instrument has been tested in the laboratory and demonstrated the basic functionality for simultaneous measurements in the visible and infrared. It is set to begin operations in the field at the California Laboratory for Atmospheric Remote Sensing (CLARS) observatory on Mt. Wilson measuring the atmospheric chemistry across the Los Angeles basin. Development has begun on a flight size PanFTS engineering model (EM) that addresses all critical scaling issues and demonstrates operation over the full spectral range of the flight instrument which will show the PanFTS instrument design is mature.

Imaging spectrometer(↗

DOE OSTI2020

Event Horizon Telescope imaging of the archetypal blazar 3C 279 at an extreme 20 microarcsecond resolution

3C 279 is an archetypal blazar with a prominent radio jet that show broadband flux density variability across the entire electromagnetic spectrum. We use an ultra-high angular resolution technique – global Very Long Baseline Interferometry (VLBI) at 1.3 mm (230 GHz) – to resolve the innermost jet of 3C 279 in order to study its fine-scale morphology close to the jet base where highly variable γ-ray emission is thought to originate, according to various models. The source was observed during four days in April 2017 with the Event Horizon Telescope at 230 GHz, including the phased Atacama Large Millimeter/submillimeter Array (ALMA), at an angular resolution of ∼20 μas (at a redshift of z = 0.536 this corresponds to ∼0.13 pc ∼ 1700 Schwarzschild radii with a black hole mass MBH = 8 × 108 M⊙). Imaging and model-fitting techniques were applied to the data to parameterize the fine-scale source structure and its variation. We find a multicomponent inner jet morphology with the northernmost component elongated perpendicular to the direction of the jet, as imaged at longer wavelengths. The elongated nuclear structure is consistent on all four observing days and across different imaging methods and model-fitting techniques, and therefore appears robust. Owing to its compactness and brightness, we associate the northern nuclear structure as the VLBI “core”. This morphology can be interpreted as either a broad resolved jet base or a spatially bent jet. We also find significant day-to-day variations in the closure phases, which appear most pronounced on the triangles with the longest baselines. Our analysis shows that this variation is related to a systematic change of the source structure. Two inner jet components move non-radially at apparent speeds of ∼15 c and ∼20 c (∼1.3 and ∼1.7 μas day−1, respectively), which more strongly supports the scenario of traveling shocks or instabilities in a bent, possibly rotating jet. The observed apparent speeds are also coincident with the 3C 279 large-scale jet kinematics observed at longer (cm) wavelengths, suggesting no significant jet acceleration between the 1.3 mm core and the outer jet. The intrinsic brightness temperature of the jet components are ≲1010 K, a magnitude or more lower than typical values seen at ≥7 mm wavelengths. The low brightness temperature and morphological complexity suggest that the core region of 3C 279 becomes optically thin at short (mm) wavelengths.Key words: galaxies: active / galaxies: jets / galaxies: individual: 3C 279 / techniques: interferometric⋆ The data are only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/cat/J/A+A/640/A69 and at https://eventhorizontelescope.org/for-astronomers/data⋆⋆ Deceased.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Enabling probabilistic learning on manifolds through double diffusion maps

Here, we present a generative learning framework for probabilistic sampling that extends Probabilistic Learning on Manifolds (PLoM), which is designed to generate statistically consistent realizations of a random vector in a finite-dimensional Euclidean space, informed by a (representative) set of observations. In its original form, PLoM constructs a reduced-order probabilistic model by combining three main components: (a) kernel density estimation to approximate the underlying probability measure, (b) Diffusion Maps to characterize the manifold of the data, and (c) a reduced-order Itô Stochastic Differential Equation (ISDE) to sample from the learned distribution. However, its sampling dynamics are posed in the ambient space and the retained number of reduced coordinates is chosen by projection-reconstruction error. In practice, this often (i) requires more coordinates than the data’s intrinsic dimension to achieve stable sampling and (ii) lacks a smooth, basis-independent lifting back to the data domain; moreover, standard Diffusion Maps emphasize harmonic eigenfunctions and can miss non-harmonic latent structure. We address these limitations by decoupling geometry learning from sampling: a first Diffusion Maps pass identifies non-harmonic coordinates on which we formulate a full-order ISDE directly in the latent space, while Double Diffusion Maps captures multiscale geometric features and Geometric Harmonics (GH) learns a smooth lifting map to the ambient variables that is independent of the particular diffusion basis. This hybrid design preserves the system’s dynamical richness with a compact geometric representation and enables principled out-of-sample inference. The effectiveness and robustness of the proposed method are illustrated through two numerical studies: one based on data generated from two-dimensional Hermite polynomial functions and another based on high-fidelity simulations of a detonation wave in a reactive flow.

Double diffusion maps↗

DOE OSTI2025

Unlocking hidden information in sparse small-angle neutron scattering measurements

Hypothesis Small-Angle Neutron Scattering (SANS) is a powerful technique for studying soft matter systems such as colloids, polymers, and lyotropic phases, providing nanoscale structural insights. However, its effectiveness is limited by low neutron flux, leading to long acquisition times and noisy data. Here, we hypothesize that Bayesian statistical inference using Gaussian Process Regression (GPR) can reconstruct high-fidelity scattering data from sparse measurements by leveraging intensity smoothness and continuity. Experiments and Simulations The method was benchmarked computationally and validated through SANS experiments on various soft matter systems, including wormlike micelles, colloidal suspensions, polymeric structures, and lyotropic phases. GPR-based inference was applied to both experimental and synthetic data to evaluate its effectiveness in noise reduction and intensity reconstruction. Findings GPR significantly enhances SANS data quality and therefore reducing measurement times by up to two orders of magnitude. This cost-effective approach maximizes experimental efficiency, enabling high-throughput studies and real-time monitoring of dynamic systems. It is particularly beneficial for weakly scattering and time-sensitive studies. Beyond SANS, this framework applies to other low-SNR techniques, including laboratory-based small-angle X-ray scattering and various dynamical scattering methods. Furthermore, it offers transformative potential for compact neutron sources, enhancing their viability for structural analysis in resource-limited settings.

Small angle neutron scattering↗

DOE OSTI2022

End-to-end jet classification of boosted top quarks with the CMS open data

Here we describe a novel application of the end-to-end deep learning technique to the task of discriminating top quark-initiated jets from those originating from the hadronization of a light quark or a gluon. The end-to-end deep learning technique uses low-level detector representation of high-energy collision event as inputs to deep learning algorithms. In this study, we use low-level detector information from the simulated Compact Muon Solenoid (CMS) open data samples to construct the top jet classifiers. To optimize classifier performance we progressively add low-level information from the CMS tracking detector, including pixel detector reconstructed hits and impact parameters, and demonstrate the value of additional tracking information even when no new spatial structures are added. Relying only on calorimeter energy deposits and reconstructed pixel detector hits, the end-to-end classifier achieves an area under the receiver operator curve (AUC) score of 0.975 ± 0.002 for the task of classifying boosted top quark jets. After adding derived track quantities, the classifier AUC score increases to 0.9824 ± 0.0013, serving as the first performance benchmark for these CMS open data samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1977

Magnetic field experiment for Voyagers 1 and 2

The magnetic field experiment to be carried on the Voyager 1 and 2 missions consists of dual low field (LFM) and high field magnetometer (HFM) systems. The dual systems provide greater reliability and, in the case of the LFM's, permit the separation of spacecraft magnetic fields from the ambient fields. Additional reliability is achieved through electronics redundancy. The wide dynamic ranges of plus or minus 0.5G for the LFM's and plus or minus 20G for the HFM's, low quantization uncertainty of plus or minus 0.002 gamma in the most sensitive (plus or minus 8 gamma) LFM range, low sensor RMS noise level of 0.006 gamma, and use of data compaction schemes to optimize the experiment information rate all combine to permit the study of a broad spectrum of phenomena during the mission. Planetary fields at Jupiter, Saturn, and possibly Uranus; satellites of these planets; solar wind and satellite interactions with the planetary fields; and the large-scale structure and microscale characteristics of the interplanetary magnetic field are studied. The interstellar field may also be measured.

Behannon, K. W.↗

NASA NTRS2011

Vertical Distribution of Aersols and Water Vapor Using CRISM Limb Observations

Near-infrared spectra taken in a limb-viewing geometry by the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) on-board the Mars Reconnaissance Orbiter (MRO) provide a useful tool for probing atmospheric structure. Specifically, the observed radiance as a function of wavelength and height above the limb allows the vertical distribution of both dust and ice aerosols to be retrieved. These data serve as an important supplement to the aerosol profiling provided by the MRO/MCS instrument allowing independent validation and giving additional information on particle physical and scattering properties through multi-wavelength studies. A total of at least ten CRISM limb observations have been taken so far covering a full Martian year. Each set of limb observations nominally contains about four dozen scans across the limb giving pole-to-pole coverage for two orbits at roughly 100 and 290 W longitude over the Tharsis and Syrtis/Hellas regions, respectively. At each longitude, limb scans are spaced roughly 10 degrees apart in latitude, with a vertical spatial resolution on the limb of roughly 800 m. Radiative transfer modeling is used to model the observations. We compute synthetic CRISM limb spectra using a discrete-ordinates radiative transfer code that accounts for multiple scattering from aerosols and accounts for spherical geometry of the limb observations by integrating the source functions along curved paths in that coordinate system. Retrieved are 14-point vertical profiles for dust and water ice aerosols with resolution of 0.4 scale heights between one and six scale heights above the surface. After the aerosol retrieval is completed, the abundances of C02 (or surface pressure) and H20 gas are retrieved by matching the depth of absorption bands at 2000 nm for carbon dioxide and at 2600 run for water vapor. In addition to the column abundance of water vapor, limited information on its vertical structure can also be retrieved depending on the signal available from aerosol scattering.

Smith, Michael D.↗

DOE OSTI2025

A Representation Fusion Framework for Decoupling Diagnostic Information in Multimodal Learning

Modern medicine increasingly relies on multimodal data, ranging from clinical notes to imaging and genomics, to guide diagnosis and treatment. However, integrating these heterogeneous data sources in a principled and interpretable manner remains a major challenge. We present MODES (Multi-mOdal Disentangled Embedding Space), a representation fusion framework that explicitly separates shared and modality-specific factors of variation, offering a structured latent space for multimodal information that improves both prediction and interpretability. By leveraging pre-trained unimodal foundation models, MODES mitigates the dependency on extensive paired datasets, crucial in data-scarce clinical settings. We introduce a masking strategy that optimizes representation dimensionality by eliminating low-information dimensions, to achieve compact, information-rich representations. Our framework demonstrates superior performance in predicting diagnoses and phenotypes compared to unimodal and conventional fusion models. MODES also enables robust diagnostic inference in missing data scenarios, offering an opportunity toward interpretable and efficient multimodal diagnostics in personalized healthcare.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Electron-impact excitation data for W 2+ in support of tungsten spectroscopy and re-deposition measurements for magnetically-confined plasmas

Abstract To better understand plasma wall interactions involving tungsten, accurate atomic structure and electron-impact driven collisional processes for near-neutral ion stages of tungsten are required. Complementing existing work on neutral and singly ionised tungsten, atomic structure and collisional calculations for W 2+ electron-impact excitation have been completed. These excitation calculations are an important component of S/XB coefficients for near-neutral charge states, which may be used to spectroscopically infer re-deposition of tungsten at the plasma-solid boundary of fusion relevant devices. With W 2+ in particular having emission lines that can be observed at ultraviolet (UV) wavelengths, while higher charge states of tungsten are unlikely to have lines possible to observe outside of the vacuum UV range. The atomic structure was generated using the General-purpose Relativistic Atomic Structure Package (GRASP 0 ), implementing the Multi-configuration Dirac Fock approach. This structure was the basis for a subsequent Dirac R -matrix electron-impact excitation calculation to provide Maxwellian averaged rate coefficients. A synthetic spectrum was generated from this data using a collisional-radiative model to predict the strongest W III spectral lines and these lines were compared to emission from the Compact Toroidal Hybrid (CTH) plasma device. Several of the strongest W III lines are observed in CTH and agree well with the modelled line wavelengths and intensities, a table of these lines is provided that could be observed in other devices.

McCann, M. (ORCID:0000000215321240)↗

DOE OSTI2024

ZMPY3D: accelerating protein structure volume analysis through vectorized 3D Zernike moments and Python-based GPU integration

Abstract Motivation Volumetric 3D object analyses are being applied in research fields such as structural bioinformatics, biophysics, and structural biology, with potential integration of artificial intelligence/machine learning (AI/ML) techniques. One such method, 3D Zernike moments, has proven valuable in analyzing protein structures (e.g., protein fold classification, protein–protein interaction analysis, and molecular dynamics simulations). Their compactness and efficiency make them amenable to large-scale analyses. Established methods for deriving 3D Zernike moments, however, can be inefficient, particularly when higher order terms are required, hindering broader applications. As the volume of experimental and computationally-predicted protein structure information continues to increase, structural biology has become a “big data” science requiring more efficient analysis tools. Results This application note presents a Python-based software package, ZMPY3D, to accelerate computation of 3D Zernike moments by vectorizing the mathematical formulae and using graphical processing units (GPUs). The package offers popular GPU-supported libraries such as CuPy and TensorFlow together with NumPy implementations, aiming to improve computational efficiency, adaptability, and flexibility in future algorithm development. The ZMPY3D package can be installed via PyPI, and the source code is available from GitHub. Volumetric-based protein 3D structural similarity scores and transform matrix of superposition functionalities have both been implemented, creating a powerful computational tool that will allow the research community to amalgamate 3D Zernike moments with existing AI/ML tools, to advance research and education in protein structure bioinformatics. Availability and implementation ZMPY3D, implemented in Python, is available on GitHub (https://github.com/tawssie/ZMPY3D) and PyPI, released under the GPL License.

Lai, Jhih-Siang (ORCID:0000000156775890)↗