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DOE OSTI2026

Constraints on White Dwarf Hydrogen Layer Masses Using Gravitational Redshifts

The hydrogen envelope is the outermost layer of a DA white dwarf; it makes up the entirety of the stellar photosphere, and yet its typical extent is difficult to model theoretically and remains poorly observationally constrained. As a result, hydrogen envelope mass is a substantial source of systematic uncertainty in the physical properties of white dwarfs, including overall masses and cooling ages. In this work, we fit a Gaussian mixture model to gravitational redshifts from high-resolution spectroscopy, paired with radius measurements from Gaia BP/RP spectra, to measure the mass–radius relation for a sample of 468 white dwarfs. Our results are in excellent agreement with the predicted mass–radius relations of state-of-the-art evolutionary models, including those from the MESA Isochrones and Stellar Tracks (MIST) library. We find that mass–radius relations such as those from MIST that assume a thick and mass-dependent hydrogen envelope are preferred by the observed probability density function over models that assume a hydrogen envelope of constant mass. Proper treatment of the evolution of white dwarf progenitors is thus important for accurately modeling the mass–radius relation. Our results indicate that gravitational redshift measurements of large samples of white dwarfs in wide binaries are promising probes of the hydrogen envelope masses of DA white dwarfs.

Astronomy and AstroPhysics↗

DOE OSTI2022

Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning

This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments at the cost of Hartree–Fock computations. A MOB pairwise decomposition of the correlation part of the dipole moment is applied, and these pair dipole moments could be further regressed as a universal function of MOs. The dipole MOB features consist of the energy MOB features and their responses to electric fields. An interpretable and rotationally equivariant derivative kernel for Gaussian process regression (GPR) is introduced to learn the dipole moment more efficiently. The proposed problem setup, feature design, and ML algorithm are shown to provide highly accurate models for both dipole moments and energies on water and 14 small molecules. To demonstrate the ability of MOB-ML to function as generalized density-matrix functionals for molecular dipole moments and energies of organic molecules, we further apply the proposed MOB-ML approach to train and test the molecules from the QM9 dataset. The application of local scalable GPR with Gaussian mixture model unsupervised clustering GPR scales up MOB-ML to a large-data regime while retaining the prediction accuracy. In addition, compared with the literature results, MOB-ML provides the best test mean absolute errors of 4.21 mD and 0.045 kcal/mol for dipole moment and energy models, respectively, when training on 110 000 QM9 molecules. The excellent transferability of the resulting QM9 models is also illustrated by the accurate predictions for four different series of peptides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Attention-Augmented Parametric Kernel Graph Neural Network (APKGNN) for Node Classification

We present a new graph neural network, the Attention-based Parametric-Kernel augmented Graph Neural Network (APKGNN), developed for node classification tasks. Despite extensive work on modeling multi-faceted relationships between connected nodes of a graph, the effect of attention on edge features mapped to relationships has not yet been analyzed through learning representation. This study derives such an attention vector by first calculating node features corresponding to endpoints of an edge and then aggregating these with extracted local intrinsic patches of a given graph to generate augmented local patch vectors. This process uses a parametric kernel based on Gaussian mixture models (GMMs) to embed local neighborhoods of the graph in local patches. The patch vectors then convolve with the above node features to produce an updated node representation. We show that this new learning representation (APKGNN) achieves higher node classification accuracy on tasks - both standard benchmarks (Cora, PubMed, Citeseer) and new experimental short text corpora where nodes correspond to text documents and words. This implementation of the GNN convolution layer outperforms state-of-the-art (SOTA) algorithms, achieving higher training, validation, and test accuracy by a significant margin on three standard benchmark data sets under both SOTA experimental settings and those for new testbeds.

Bose, Avishek↗

NASA NTRS2017

Machine Learning Approaches to Increasing Value of Spaceflight Omics Databases

The number of spaceflight bioscience mission opportunities is too small to allow all relevant biological and environmental parameters to be experimentally identified. Simulated spaceflight experiments in ground-based facilities (GBFs), such as clinostats, are each suitable only for particular investigations -- a rotating-wall vessel may be 'simulated microgravity' for cell differentiation (hours), but not DNA repair (seconds) -- and introduce confounding stimuli, such as motor vibration and fluid shear effects. This uncertainty over which biological mechanisms respond to a given form of simulated space radiation or gravity, as well as its side effects, limits our ability to baseline spaceflight data and validate mission science. Machine learning techniques autonomously identify relevant and interdependent factors in a data set given the set of desired metrics to be evaluated: to automatically identify related studies, compare data from related studies, or determine linkages between types of data in the same study. System-of-systems (SoS) machine learning models have the ability to deal with both sparse and heterogeneous data, such as that provided by the small and diverse number of space biosciences flight missions; however, they require appropriate user-defined metrics for any given data set. Although machine learning in bioinformatics is rapidly expanding, the need to combine spaceflight/GBF mission parameters with omics data is unique. This work characterizes the basic requirements for implementing the SoS approach through the System Map (SM) technique, a composite of a dynamic Bayesian network and Gaussian mixture model, in real-world repositories such as the GeneLab Data System and Life Sciences Data Archive. The three primary steps are metadata management for experimental description using open-source ontologies, defining similarity and consistency metrics, and generating testing and validation data sets. Such approaches to spaceflight and GBF omics data may soon enable unique insight into which measured phenomena correlate to biological mechanisms that are truly affected by spaceflight conditions; which are most likely to be confounded by other variables; and which are insufficiently characterized, significantly increasing existing and future science return from ISS and spaceflight missions.

Gentry, Diana↗

DOE OSTI2022

Contribution of Gaia Sausage to the Galactic Stellar Halo Revealed by K Giants and Blue Horizontal Branch Stars from the Large Sky Area Multi-Object Fiber Spectroscopic Telescope, Sloan Digital Sky Survey, and Gaia

We explore the contribution of the Gaia Sausage to the stellar halo of the Milky Way by making use of a Gaussian mixture model (GMM) and applying it to halo star samples of Large Sky Area Multi-Object Fiber Spectroscopic Telescope K giants, Sloan Extension for Galactic Understanding and Exploration K giants, and Sloan Digital Sky Survey blue horizontal branch stars. The GMM divides the stellar halo into two parts, of which one represents a more metal-rich and highly radially biased component associated with an ancient, head-on collision referred to as the Gaia Sausage, and the other one is a more metal-poor and isotropic halo. A symmetric bimodal Gaussian is used to describe the distribution of spherical velocity of the Gaia Sausage, and we find that the mean absolute radial velocity of the two lobes decreases with the Galactocentric radius. We find that the Gaia Sausage contributes about 41%–74% of the inner (Galactocentric radius r gc < 30 kpc) stellar halo. The fraction of stars of the Gaia Sausage starts to decline beyond r gc ~ 25–30 kpc, and the outer halo is found to be significantly less influenced by the Gaia Sausage than the inner halo. After the removal of halo substructures found by integrals of motion, the contribution of the Gaia Sausage falls slightly within r gc ~ 25 kpc but is still as high as 30%–63%. Finally, we select several possible Sausage-related substructures consisting of stars on highly eccentric orbits. The GMM/Sausage component agrees well with the selected substructure stars in their chemodynamical properties, which increases our confidence in the reliability of the GMM fits.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2024

Deciphering the Spectra of Flowers to Map Landscape-scale Blooming Dynamics

Like leaves, floral coloration is driven by inherent optical properties, which are determined by pigments, scattering structure, and thickness. However, establishing the relative contribution of these factors to canopy spectral signals is usually limited to in-situ observations. Modeling flowering dynamics (e.g., blooming duration, spatial distribution) at the landscape scale may reveal insights into ecological processes and phenological adaptations to environmental changes. Multitemporal visible to shortwave infrared (VSWIR) imaging spectroscopy observations are especially suited for such efforts. Reflectance in this spectral range is sensitive to major flower pigments, flowering phenology traces, and biophysical differences between flowers and other plant parts. We explored how flowers contribute to spectral signals using a time series of imagery from the Airborne Visible InfraRed Imaging Spectrometer - Next Generation (AVIRIS-NG) collected as part of the SBG High-Frequency Time Series (SHIFT) campaign as a case study. Airborne data were collected weekly during the spring of 2022 across two natural reserves in California. Field spectra were gathered from blooming plots at leaf, flower, and canopy levels at two time points during the campaign. The processed data was used to investigate flowering species' spectro-temporal variation and spatial distribution using Spectral Mixture Residual, Gaussian clustering techniques, and a proposed narrow-band flowering index. Linear spectral unmixing allowed the computation of the weighted contribution of four major high-variance endmembers (leaves, flowers, soil, dark) and low-variance residual signal that comprises subtle spectral features used to track biophysical processes. The reflectance residual was projected on a low principal component basis to characterize flowering clusters' variation and spatial distribution based on the Gaussian mixture model, providing an uncertainty metric to assess the results. Mapping flowering events from modeling spectro-temporal dynamics throughout the season, from pre-blooming to post-flowering stages, allowed us to identify gradient variations in spectral features within the VSWIR spectral range linked to flowering pigments. Time series of the Mixture Residual Blooming Index and the Red-Edge Normalized Difference Vegetation Index revealed specific flowering and greenness phenophases across the two main species (Coreopsis gigantea, Artemisia californica) in the flowering areas. Overall, our approach opens opportunities for future satellite monitoring of floral cycles at broader scales.

Yoseline Angel↗

DOE OSTI2021

Evaluating proxies for the drivers of natural gas productivity using machine-learning models

We report the extensive development of unconventional reservoirs using horizontal drilling and multistage hydraulic fracturing has generated large volumes of reservoir characterization and production data. The analysis of this abundant data using statistical methods and advanced machine-learning (ML) techniques can provide data-driven insights into well performance. Most predictive modeling studies have focused on the impact that different well completion and stimulation strategies have on well production but have not fully exploited the available in situ rock property data to determine its role in reservoir productivity. We have used machine-learning techniques to rank rock mechanical properties, microseismic attributes, and stimulation parameters in the order of their significance for predicting natural gas production from an unconventional reservoir. The data for this study came from a hydraulically fractured well in the Marcellus Shale in Monongalia County, West Virginia. The data classes included measurements aggregated by well completion stage that included (1) gas production, (2) well-log-derived measurements including bulk density, elastic moduli, shear impedance, compressional impedance, brittleness, and gamma measurements, (3) microseismic attributes, (4) long-period long-duration (LPLD) event counts, (5) fracture counts, and (6) stimulation parameters that included the fluid injection volume and average pumping pressure. To identify observable proxies for the drivers of gas production, we evaluated five commonly used ML approaches including multivariate adaptive regression spline, Gaussian mixture model, random forest, gradient boosting, and neural network. We selected five variables including LPLD event count, seismogenic b-value, hydraulic diffusivity, cumulative moment, and fluid volume as the features most likely to impact gas productivity at the stage level in the study area. The data-driven selection of these parameters for their importance in determining gas production can help reservoir engineers design more effective hydraulic-fracture treatments in the Marcellus Shale and other similar unconventional reservoirs. Plain language summary: We use machine-learning methods and data-driven selection of reservoir parameters to rank and better understand their importance in determining gas production, which can help reservoir engineers design more effective hydraulic-fracture treatments in the Marcellus Shale and other similar unconventional reservoirs.

58 GEOSCIENCES↗

NASA NTRS2018

Advances in Hyperspectral Image Classification Methods for Vegetation and Agricultural Cropland Studies

Hyperspectral data are becoming more widely available via sensors on airborne and unmanned aerial vehicle (UAV) platforms, as well as proximal platforms. While space-based hyperspectral data continue to be limited in availability, multiple spaceborne Earth-observing missions on traditional platforms are scheduled for launch, and companies are experimenting with small satellites for constellations to observe the Earth, as well as for planetary missions. Land cover mapping via classification is one of the most important applications of hyperspectral remote sensing and will increase in significance as time series of imagery are more readily available. However, while the narrow bands of hyperspectral data provide new opportunities for chemistry-based modeling and mapping, challenges remain. Hyperspectral data are high dimensional, and many bands are highly correlated or irrelevant for a given classification problem. For supervised classification methods, the quantity of training data is typically limited relative to the dimension of the input space. The resulting Hughes phenomenon, often referred to as the curse of dimensionality, increases potential for unstable parameter estimates, overfitting, and poor generalization of classifiers. This is particularly problematic for parametric approaches such as Gaussian maximum likelihood–based classifiers that have been the backbone of pixel-based multispectral classification methods. This issue has motivated investigation of alternatives, including regularization of the class covariance matrices, ensembles of weak classifiers, development of feature selection and extraction methods, adoption of nonparametric classifiers, and exploration of methods to exploit unlabeled samples via semi-supervised and active learning. Data sets are also quite large, motivating computationally efficient algorithms and implementations. This chapter provides an overview of the recent advances in classification methods for mapping vegetation using hyperspectral data. Three data sets that are used in the hyperspectral classification literature (e.g., Botswana Hyperion satellite data and AVIRIS airborne data over both Kennedy Space Center and Indian Pines) are described in Section 3.2 and used to illustrate methods described in the chapter. An additional high-resolution hyperspectral data set acquired by a SpecTIR sensor on an airborne platform over the Indian Pines area is included to exemplify the use of new deep learning approaches, and a multiplatform example of airborne hyperspectral data is provided to demonstrate transfer learning in hyperspectral image classification. Classical approaches for supervised and unsupervised feature selection and extraction are reviewed in Section 3.3. In particular, nonlinearities exhibited in hyperspectral imagery have motivated development of nonlinear feature extraction methods in manifold learning, which are outlined in Section 3.3.1.4. Spatial context is also important in classification of both natural vegetation with complex textural patterns and large agricultural fields with significant local variability within fields. Approaches to exploit spatial features at both the pixel level (e.g., co-occurrence–based texture and extended morphological attribute profiles [EMAPs]) and integration of segmentation approaches (e.g., HSeg) are discussed in this context in Section 3.3.2. Recently, classification methods that leverage nonparametric methods originating in the machine learning community have grown in popularity. An overview of both widely used and newly emerging approaches, including support vector machines (SVMs), Gaussian mixture models, and deep learning based on convolutional neural networks is provided in Section 3.4. Strategies to exploit unlabeled samples, including active learning and metric learning, which combine feature extraction and augmentation of the pool of training samples in an active learning framework, are outlined in Section 3.5. Integration of image segmentation with classification to accommodate spatial coherence typically observed in vegetation is also explored, including as an integrated active learning system. Exploitation of multisensor strategies for augmenting the pool of training samples is investigated via a transfer learning framework in Section 3.5.1.2. Finally, we look to the future, considering opportunities soon to be provided by new paradigms, as hyperspectral sensing is becoming common at multiple scales from ground-based and airborne autonomous vehicles to manned aircraft and space-based platforms.

Pasolli, Edoardo↗

DOE OSTI2025

Real-time tracking and analysis of gas bubble dynamics in laser powder bed fusion using in-situ X-ray characterization and machine learning

Porosity defects remain a significant challenge in the laser powder bed fusion (LPBF) process, adversely affecting the mechanical properties and reliability of additively manufactured components. Here, this study investigates the real-time formation and trajectory of gas bubbles during LPBF of Al6061 alloy using advanced in-situ X-ray characterization and machine learning. The unsupervised Gaussian mixture model and particle tracking algorithm developed are able to precisely track and quantify the properties of gas bubbles and keyhole pores. Our analysis identified five distinct types of gas bubble formation and movement patterns, emphasizing the diverse origins and behaviors of these defects. It enables precise quantification of trajectories, velocities, and morphological changes of gas bubbles, offering a granular view of the subsurface dynamics within the melt pool. Additionally, we explored keyhole-induced pore dynamics, revealing the critical role of keyhole oscillation and collapse for the formation of both large and small gas pores. It defines four different regions of gas bubble movement within the melt pool, providing a clearer understanding of how local fluid dynamics affect pore behavior. The results underscore the importance of integrating in-situ experimental observation and automated machine learning to develop a more robust predictive model for defect formation in LPBF.

In-situ X-ray imaging↗

DOE OSTI2025

Dominant balance-based adaptive mesh refinement for incompressible fluid flows

This work introduces a novel adaptive mesh refinement (AMR) method that utilizes dominant balance analysis (DBA) for efficient and accurate grid adaptation in computational fluid dynamics (CFD) simulations. The proposed method leverages a Gaussian mixture model (GMM) to classify grid cells into active and passive regions based on the dominant physical interactions within the equation space. By modeling truncation error probabilistically from discretized terms, the method identifies regions of high interaction where numerical accuracy is most sensitive to resolution. Unlike traditional AMR strategies, this approach does not rely on heuristic-based sensors or user-defined thresholds, providing a fully automated and problem-independent framework for AMR. Applied to the incompressible Navier-Stokes equations for steady and unsteady flow past a cylinder, the DBA-based AMR method achieves comparable accuracy to high-resolution grids while reducing computational costs by up to 70 %. The validation highlights the method’s effectiveness in capturing complex flow features while minimizing grid cells, directing computational resources toward regions with the most critical dynamics. This modular and scalable strategy is adaptable to a wide range of applications, presenting a promising tool for efficient high-fidelity simulations in CFD and other multiphysics domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Life history strategies among soil bacteria—dichotomy for few, continuum for many

Abstract Study of life history strategies may help predict the performance of microorganisms in nature by organizing the complexity of microbial communities into groups of organisms with similar strategies. Here, we tested the extent that one common application of life history theory, the copiotroph-oligotroph framework, could predict the relative population growth rate of bacterial taxa in soils from four different ecosystems. We measured the change of in situ relative growth rate to added glucose and ammonium using both 18O–H2O and 13C quantitative stable isotope probing to test whether bacterial taxa sorted into copiotrophic and oligotrophic groups. We saw considerable overlap in nutrient responses across most bacteria regardless of phyla, with many taxa growing slowly and few taxa that grew quickly. To define plausible life history boundaries based on in situ relative growth rates, we applied Gaussian mixture models to organisms’ joint 18O–13C signatures and found that across experimental replicates, few taxa could consistently be assigned as copiotrophs, despite their potential for fast growth. When life history classifications were assigned based on average relative growth rate at varying taxonomic levels, finer resolutions (e.g., genus level) were significantly more effective in capturing changes in nutrient response than broad taxonomic resolution (e.g., phylum level). Our results demonstrate the difficulty in generalizing bacterial life history strategies to broad lineages, and even to single organisms across a range of soils and experimental conditions. We conclude that there is a continued need for the direct measurement of microbial communities in soil to advance ecologically realistic frameworks.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

A mapped dataset of surface ocean acidification indicators in large marine ecosystems of the United States

Mapped monthly data products of surface ocean acidification indicators from 1998 to 2022 on a 0.25° by 0.25° spatial grid have been developed for eleven U.S. large marine ecosystems (LMEs). The data products were constructed using observations from the Surface Ocean CO 2 Atlas, co-located surface ocean properties, and two types of machine learning algorithms: Gaussian mixture models to organize LMEs into clusters of similar environmental variability and random forest regressions (RFRs) that were trained and applied within each cluster to spatiotemporally interpolate the observational data. The data products, called RFR-LMEs, have been averaged into regional timeseries to summarize the status of ocean acidification in U.S. coastal waters, showing a domain-wide carbon dioxide partial pressure increase of 1.4 ± 0.4 μatm yr -1 and pH decrease of 0.0014 ± 0.0004 yr -1 . RFR-LMEs have been evaluated via comparisons to discrete shipboard data, fixed timeseries, and other mapped surface ocean carbon chemistry data products. Regionally averaged timeseries of RFR-LME indicators are provided online through the NOAA National Marine Ecosystem Status web portal.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Blanco DECam Bulge Survey (BDBS)

The Blanco DECam Bulge Survey (BDBS) has imaged more than 200 square degrees of the southern Galactic bulge, providing photometry in the ugrizy filters for ~250 million unique stars. The presence of a strong foreground disk population, along with complex reddening and extreme image crowding, has made it difficult to constrain the presence of young and intermediate age stars in the bulge population. We employed an accurate cross-match of BDBS with the latest data release (EDR3) from the Gaia mission, matching more than 140 million sources with BDBS photometry and Gaia EDR3 photometry and astrometry. We relied on Gaia EDR3 astrometry, without any photometric selection, to produce clean BDBS bulge colour-magnitude diagrams (CMDs). Gaia parallaxes were used to filter out bright foreground sources, and a Gaussian mixture model fit to Galactic proper motions could identify stars kinematically consistent with bulge membership. We applied this method to 127 different bulge fields of 1 deg 2 each, with |$\ell$| ≤ 9.5 ° and –9.5 ° ≤ b ≤ –2.5 °. The astrometric cleaning procedure removes the majority of blue stars in each field, especially near the Galactic plane, where the ratio of blue to red stars is .10%, increasing to values ~20% at higher Galactic latitudes. We rule out the presence of a widespread population of stars younger than 2 Gyr. The vast majority of blue stars brighter than the turnoff belong to the foreground population, according to their measured astrometry. We introduce the distance between the observed red giant branch bump and the red clump as a simple age proxy for the dominant population in the field, and we confirm the picture of a predominantly old bulge. Further work is needed to apply the method to estimate ages to fields at higher latitudes, and to model the complex morphology of the Galactic bulge. We also produce transverse kinematic maps, recovering expected patterns related to the presence of the bar and of the X-shaped nature of the bulge.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Secondary structure determines electron transport in peptides

Proteins play a key role in biological electron transport, but the structure–function relationships governing the electronic properties of peptides are not fully understood. Despite recent progress, understanding the link between peptide conformational flexibility, hierarchical structures, and electron transport pathways has been challenging. Here, we use single-molecule experiments, molecular dynamics (MD) simulations, nonequilibrium Green’s function-density functional theory (NEGF-DFT), and unsupervised machine learning to understand the role of secondary structure on electron transport in peptides. Our results reveal a two-state molecular conductance behavior for peptides across several different amino acid sequences. MD simulations and Gaussian mixture modeling are used to show that this two-state molecular conductance behavior arises due to the conformational flexibility of peptide backbones, with a high-conductance state arising due to a more defined secondary structure (beta turn or 3 10 helices) and a low-conductance state occurring for extended peptide structures. These results highlight the importance of helical conformations on electron transport in peptides. Conformer selection for the peptide structures is rationalized using principal component analysis of intramolecular hydrogen bonding distances along peptide backbones. Molecular conformations from MD simulations are used to model charge transport in NEGF-DFT calculations, and the results are in reasonable qualitative agreement with experiments. Projected density of states calculations and molecular orbital visualizations are further used to understand the role of amino acid side chains on transport. Overall, our results show that secondary structure plays a key role in electron transport in peptides, which provides broad avenues for understanding the electronic properties of proteins.

Science & Technology - Other Topics↗

DOE OSTI2020

Tracking atomic structure evolution during directed electron beam induced Si-atom motion in graphene via deep machine learning

Using electron beam manipulation, we enable deterministic motion of individual Si atoms in graphene along predefined trajectories. Structural evolution during the dopant motion was explored, providing information on changes of the Si atom neighborhood during atomic motion and providing statistical information of possible defect configurations. The combination of a Gaussian mixture model and principal component analysis applied to the deep learning-processed experimental data allowed disentangling of the atomic distortions for two different graphene sublattices. This approach demonstrates the potential of e-beam manipulation to create defect libraries of multiple realizations of the same defect and explore the potential of symmetry breaking physics. The rapid image analytics enabled via a deep learning network further empowers instrumentation for e-beam controlled atom-by-atom fabrication. Here, the analysis described in the paper can be reproduced via an interactive Jupyter notebook at https://git.io/JJ3Bx.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

End-to-End Automated Segmentation Framework for Four-Dimensional Scanning Transmission Electron Microscopy Data

Four-dimensional scanning transmission electron microscopy (4D-STEM) is powerful for rapidly characterizing arrays of nanoparticles produced via high-throughput synthesis. However, such 4D-STEM datasets typically contain thousands of nanoparticles, each characterized by thousands of diffraction patterns spatially distributed across the nanoparticle, necessitating efficient and comprehensive analysis. We propose an end-to-end segmentation framework to automatically segment each nanoparticle into regions with distinct composition/orientation of crystal grains, using only the 4D-STEM data. Bragg disk information is extracted in a physics-informed manner from the diffraction patterns at each spatial location and combined with the real space coordinates to form feature vectors. These feature vectors are then used as inputs to a Gaussian mixture model (GMM) to segment the nanoparticle into distinct regions. We also develop two visualization tools based on the GMM outputs to infer the interface transition and the degree of superposition. Our framework comprehensively integrates machine learning tools and physics knowledge, and provides a basis for substantially compressing enormous 4D-STEM datasets, e.g., by replacing the full 4D-STEM dataset for each nanoparticle with only a single set of Bragg disk features for each distinct crystal grain identified in the nanoparticle. In this article, we demonstrate the power of our framework by presenting results for real, complex datasets.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Connecting galaxy evolution in clusters with their radial profiles and phase space distribution: results from the IllustrisTNG hydrodynamical simulations

ABSTRACT We study the population of galaxies around galaxy clusters in the hydrodynamic simulation suite IllustrisTNG 300-1 to study the signatures of their evolutionary history on observable properties. We measure the radial number density profile, phase space distribution, and splashback radius for galaxies of different masses and colours over the redshift range z = 0−1. The three primary physical effects which shape the galaxy distribution within clusters are the galaxy quenching, angular momentum distribution, and dynamical friction. We find three distinct populations of galaxies by applying a Gaussian mixture model to their distribution in colour and mass. They have distinct evolutionary histories and leave distinct signatures on their distribution around cluster haloes. We find that low-mass red galaxies show the most concentrated distribution in clusters and the largest splashback radius, while high-mass red galaxies show a less concentrated distribution and a smaller splashback radius. Blue galaxies, which mostly quench into the low-mass red population, have the shallowest distribution within the clusters, with those on radial orbits quenched rapidly before reaching pericentre. Comparison with the distribution of galaxies from the Dark Energy Survey survey around Sunyaev–Zeldovich clusters from the Atacama Cosmology Telescope and South Pole Telescope surveys shows evidence for differences in galaxy evolution between simulations and data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

All-purpose, all-sky photometric redshifts for the Legacy Imaging Surveys Data Release 8

ABSTRACT In this paper, we present photometric redshift (photo-z) estimates for the Dark Energy Spectroscopic Instrument (DESI) Legacy Imaging Surveys, currently the most sensitive optical survey covering the majority of the extragalactic sky. Our photo-z methodology is based on a machine-learning approach, using sparse Gaussian processes augmented with Gaussian mixture models (GMMs) that allow regions of parameter space to be identified and trained separately in a purely data-driven way. The same GMMs are also used to calculate cost-sensitive learning weights that mitigate biases in the spectroscopic training sample. By design, this approach aims to produce reliable and unbiased predictions for all parts of the parameter space present in wide area surveys. Compared to previous literature estimates using the same underlying photometry, our photo-zs are significantly less biased and more accurate at z > 1, with negligible loss in precision or reliability for resolved galaxies at z < 1. Our photo-z estimates offer accurate predictions for rare high-value populations within the parent sample, including optically selected quasars at the highest redshifts (z > 6), as well as X-ray or radio continuum selected populations across a broad range of flux (densities) and redshift. Deriving photo-z estimates for the full Legacy Imaging Surveys Data Release 8, the catalogues provided in this work offer photo-z estimates predicted to be of high quality for ≳9 × 108 galaxies over ${\sim}19\, 400\, \text{deg}^{2}$ and spanning 0 < z ≲ 7, offering one of the most extensive samples of redshift estimates ever produced.

79 ASTRONOMY AND ASTROPHYSICS↗