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At least 1,405 records · Page 78

A deep learning approach for semantic segmentation of unbalanced data in electron tomography of catalytic materials

In computed TEM tomography, image segmentation represents one of the most basic tasks with implications not only for 3D volume visualization, but more importantly for quantitative 3D analysis. In case of large and complex 3D data sets, segmentation can be an extremely difficult and laborious task, and thus has been one of the biggest hurdles for comprehensive 3D analysis. Heterogeneous catalysts have complex surface and bulk structures, and often sparse distribution of catalytic particles with relatively poor intrinsic contrast, which possess a unique challenge for image segmentation, including the current state-of-the-art deep learning methods. To tackle this problem, we apply a deep learning-based approach for the multi-class semantic segmentation of a γ-Alumina/Pt catalytic material in a class imbalance situation. Specifically, we used the weighted focal loss as a loss function and attached it to the U-Net’s fully convolutional network architecture. We assessed the accuracy of our results using Dice similarity coefficient (DSC), recall, precision, and Hausdorff distance (HD) metrics on the overlap between the ground-truth and predicted segmentations. Our adopted U-Net model with the weighted focal loss function achieved an average DSC score of 0.96 ± 0.003 in the γ-Alumina support material and 0.84 ± 0.03 in the Pt NPs segmentation tasks. We report an average boundary-overlap error of less than 2 nm at the 90th percentile of HD for γ-Alumina and Pt NPs segmentations. The complex surface morphology of γ-Alumina and its relation to the Pt NPs were visualized in 3D by the deep learning-assisted automatic segmentation of a large data set of high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) tomography reconstructions.

36 MATERIALS SCIENCE↗

Toward Standardized Microscale Tensile Testing for Two‐Photon Polymerization‐Fabricated Materials in Liquid

Two-photon polymerization (TPP) enables the fabrication of intricate 3D microstructures with submicron precision, offering significant potential in biomedical applications like tissue engineering. In such applications, to print materials and structures with defined mechanics, it is crucial to understand how TPP printing parameters impact the material properties in a physiologically relevant liquid environment. Herein, an experimental approach utilizing microscale tensile testing (μTT) for the systematic measurement of TPP-fabricated microfibers submerged in liquid as a function of printing parameters is introduced. Using a diurethane dimethacrylate-based resin, the influence of printing parameters on microfiber geometry is first explored, demonstrating cross-sectional areas ranging from 1 to 36 μm 2 . Tensile testing reveals Young's moduli between 0.5 and 1.5 GPa and yield strengths from 10 to 60 MPa. The experimental data show an excellent fit with the Ogden hyperelastic polymer model, which enables a detailed analysis of how variations in writing speed, laser power, and printing path influence the mechanical properties of TPP microfibers. The μTT method is also showcased for evaluating multiple commercial resins and for performing cyclic loading experiments. Collectively, this study builds a foundation toward a standardized microscale tensile testing framework to characterize the mechanical properties of TPP printed structures.

mechanical characterization↗

Measurement of the top quark pole mass using $ \textrm{t}\overline{\textrm{t}} $+jet events in the dilepton final state in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A measurement of the top quark pole mass $\mathcal{m}^\text{pole}_\text{t}$ in events where a top quark-antiquark pair ($\text{t}\bar{\text{t}}$) is produced in association with at least one additional jet ($\text{t}\bar{\text{t}}$ +jet) is presented. This analysis is performed using proton-proton collision data at $\sqrt{s}$ = 13 TeV collected by the CMS experiment at the CERN LHC, corresponding to a total integrated luminosity of 36.3 fb -1 . Events with two opposite-sign leptons in the final state (e + e – , μ + μ – , e ± μ ∓ ) are analyzed. The reconstruction of the main observable and the event classification are optimized using multivariate analysis techniques based on machine learning. The production cross section is measured as a function of the inverse of the invariant mass of the $\text{t}\bar{\text{t}}$ +jet system at the parton level using a maximum likelihood unfolding. Given a reference parton distribution function (PDF), the top quark pole mass is extracted using the theoretical predictions at next-to-leading order. For the ABMP16NLO PDF, this results in $\mathcal{m}^\text{pole}_\text{t}$ = 172.93 ± 1.36 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Oil-Pressure Based Apparatus for In-Situ High-Energy Synchrotron X-Ray Diffraction Studies During Biaxial Deformation

Background: Understanding biaxial loading response at the microstructural level is crucial in helping better design sheet manufacturing processes and calibrate/validate material deformation models. Objective: The objective of this work was to develop a low-cost testing apparatus to probe, with sufficient spatial resolution, the micro-mechanical response of a sheet material in-situ under biaxial loading conditions. Methods: The testing apparatus fabricated as a part of this study operates in a similar fashion to a standard bulge test and uses oil pressure to generate biaxial loading conditions. This biaxial testing apparatus was operated within a synchrotron beamline to characterize the mechanical response of a flash-processed steel sheet using in-situ high-energy X-ray diffraction (XRD) measurements. Further, the GSAS-II package was utilized to develop a workflow for the analysis of the large volume of diffraction data acquired. The workflow was then used to extract the peak position, width, and integrated intensity of the XRD peaks corresponding to the major body-centered cubic phase. Results: The equi-biaxial nature of the loading in the measured area was independently corroborated using experimental (XRD) and simulation (finite element analysis) methods. Furthermore, we discuss the evolution of elastic strain in the major body-centered cubic phase as a function of applied oil pressure and location on the steel sheet. Conclusions: A key advantage of the biaxial apparatus fabricated in this synchrotron study is demonstrated using the results obtained for the flash-processed steel sheet – i.e., mapping the lattice plane-dependent response to biaxial loading for a relatively large sample area in a spatially resolved manner.

36 MATERIALS SCIENCE↗

An Open Combinatorial Diffraction Dataset Including Consensus Human and Machine Learning Labels with Quantified Uncertainty for Training New Machine Learning Models

Modern machine learning and autonomous experimentation schemes in materials science rely on accurate analysis of the data ingested by these models. Unfortunately, accurate analysis of the underlying data can be difficult, even for domain experts, complicating the training of the models intended to drive experiments. This is especially true when the goal is to identify the presence of weak signatures in diffraction or spectroscopic datasets. In this work, we examine a set of as-obtained diffraction data that track the phase transition from monoclinic to tetragonal in a Nb-doped VO2 film as a function of temperature and dopant concentration. We then task a set of domain experts and a set of machine learning experts with identifying which phase is present in each diffraction pattern manually and algorithmically, respectively; in both cases, the labels can vary dramatically, especially at the phase boundaries. We use the mode of the labels and the Shannon entropy as a method to capture, preserve and propagate consensus labels and their variance. Further we use the expert labels as a benchmark and demonstrate the use of Shannon entropy weighted scoring to test the performance of machine learning generated labels. Finally, we propose a material data challenge centered around generating improved labeling algorithms. This real-world dataset curated with expert labels can act as test bed for new algorithms. The raw data, annotations and code used in this study are all available online at data.gov and the interested reader is encouraged to replicate and improve the existing models

97 MATHEMATICS AND COMPUTING↗

Scattering insights into shear-induced scission of rod-like micelles

Understanding the scission of rod-like micelles under mechanical forces is crucial for optimizing their stability and behavior in industrial applications. This study investigates how micelle length, flexibility, and external forces interact, offering insights into the design of micellar systems in processes influenced by mechanical stress. Although significant, direct experimental observations of flow-induced micellar scission using scattering techniques remain scarce. Small angle neutron scattering (SANS) is used to explore the shear response of aqueous cetyltrimethylammonium bromide (CTAB) solutions with sodium nitrate. Rheological tests show shear thinning with no shear banding, ensuring a uniform flow field for reliable interpretation of scattering data. As shear rate increases, the scattering spectra show angular distortion, which is analyzed using spherical harmonic decomposition to characterize flow-induced scission and micelle orientation under shear. Two analysis steps are used: a model-independent spectral eigendecomposition reveals a decrease in micellar length, while regression analysis quantifies the evolution of the length distribution and mean length with shear rate. Additionally, micelle alignment increases with shear, quantified by the orientational distribution function. In conclusion, these findings provide experimental evidence for flow-induced alignment and scission, offering a new framework for understanding shear-induced phenomena in micellar systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Database-wide hazard modelling of the onset of DIII-D tearing modes with field features

The rate of onset (hazard) of tearing modes is modelled probabilistically using statistical learning algorithms. Axisymmetric energy-density equilibrium fields are taken as raw high-dimensional input features which are reduced with principal component analysis. Signal processing of non-axisymmetric magnetics fluctuation array data provides the target information from which to learn. Model selection, visualization and calibration assessment procedures are detailed. Here, the analysis is deployed at large scale across the DIII-D tokamak database. Standard model selection criteria suggest that the energy-density post-processed feature is a better choice for modelling the onset rate compared to the non-processed equilibrium reconstruction solution. Two example applications of the learned rate function are demonstrated: (i) proximity-to-onset discharge monitoring and (ii) database analysis showing an (expected) observational global trend that the general hazard increases as a plasma performance metric increases. An important connection between the hazard function and its use as a conditional probability generator is reviewed in the Appendix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Solvent influence on non-adiabatic interfacial electron transfer at conductive oxide electrolyte interfaces

The kinetics for interfacial electron transfer (ET) from a transparent conductive oxide (tin-doped indium oxide, ITO, Sn:In 2 O 3 ) to molecular acceptors 4-[N,N-di(p-tolyl)amino]benzylphosphonic acid, TPA, and [Ru II (bpy) 2 (4,4' -(PO 3 H 2 ) 2 -bpy)] 2+ , RuP, positioned at variable distances within and beyond the electric double layer (EDL), were quantified in benzonitrile and methanol by nanosecond absorption spectroscopy as a function of the thermodynamic driving force, -ΔG ° . Relevant ET parameters such as the rate constant, k et , reorganization energy, λ, and electronic coupling, Hab, were extracted from the kinetic data. Overall, k et increased as the distance between the molecular acceptor and the conductor decreased. For redox active molecules within the Helmholtz planes of the EDL, k et was nearly independent of -ΔG° , consistent with a negligibly small λ value. Rips–Jortner analysis revealed a non-adiabatic electron transfer mechanism consistent with H ab < 1 cm -1 . The data indicate that the barrier for electron transfer is greatly diminished at the conductor–electrolyte interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Observational window effects on multi-object reverberation mapping

ABSTRACT Contemporary reverberation mapping campaigns are employing wide-area photometric data and high-multiplex spectroscopy to efficiently monitor hundreds of active galactic nuclei (AGNs). However, the interaction of the window function(s) imposed by the observation cadence with the reverberation lag and AGN variability time-scales (intrinsic to each source over a range of luminosities) impact our ability to recover these fundamental physical properties. Time dilation effects due to the sample source redshift distribution introduce added complexity. We present comprehensive analysis of the implications of observational cadence, seasonal gaps, and campaign baseline duration (i.e. the survey window function) for reverberation lag recovery. We find that the presence of a significant seasonal gap dominates the efficacy of any given campaign strategy for lag recovery across the parameter space, particularly for those sources with observed-frame lags above 100 d. Using the Australian Dark Energy Survey as a baseline, we consider the implications of this analysis for the 4MOST/Time-Domain Extragalactic Survey campaign providing concurrent follow-up of the Legacy Survey of Space and Time deep-drilling fields, as well as upcoming programmes. We conclude that the success of such surveys will be critically limited by the seasonal visibility of some potential field choices, but show significant improvement from extending the baseline. Optimizing the sample selection to fit the window function will improve survey efficacy.

79 ASTRONOMY AND ASTROPHYSICS↗

Transient local secondary structure in the intrinsically disordered C‐term of the Albino3 insertase

Albino3 (Alb3) is an integral membrane protein fundamental to the targeting and insertion of light‐harvesting complex (LHC) proteins into the thylakoid membrane. Alb3 contains a stroma‐exposed C‐terminus (Alb3‐Cterm) that is responsible for binding the LHC‐loaded transit complex before LHC membrane insertion. Alb3‐Cterm has been reported to be intrinsically disordered, but precise mechanistic details underlying how it recognizes and binds to the transit complex are lacking, and the functional roles of its four different motifs have been debated. Using a novel combination of experimental and computational techniques such as single‐molecule fluorescence resonance energy transfer, circular dichroism with deconvolution analysis, site‐directed mutagenesis, trypsin digestion assays, and all‐atom molecular dynamics simulations in conjunction with enhanced sampling techniques, we show that Alb3‐Cterm contains transient secondary structure in motifs I and II. The excellent agreement between the experimental and computational data provides a quantitatively consistent picture and allows us to identify a heterogeneous structural ensemble that highlights the local and transient nature of the secondary structure. This structural ensemble was used to predict both the inter‐residue distance distributions of single molecules and the apparent unfolding free energy of the transient secondary structure, which were both in excellent agreement with those determined experimentally. We hypothesize that this transient local secondary structure may play an important role in the recognition of Alb3‐Cterm for the LHC‐loaded transit complex, and these results should provide a framework to better understand protein targeting by the Alb3‐Oxa1‐YidC family of insertases.

Okoto, Patience S.↗

Multiple Wheat Genomes Reveal Novel Gli-2 Sublocus Location and Variation of Celiac Disease Epitopes in Duplicated α-Gliadin Genes

The seed protein α-gliadin is a major component of wheat flour and causes gluten-related diseases. However, due to the complexity of this multigene family with a genome structure composed of dozens of copies derived from tandem and genome duplications, little was known about the variation between accessions, and thus little effort has been made to explicitly target α-gliadin for bread wheat breeding. Here, we analyzed genomic variation in α-gliadins across 11 recently published chromosome-scale assemblies of hexaploid wheat, with validation using long-read data. We unexpectedly found that the Gli-B2 locus is not a single contiguous locus but is composed of two subloci, suggesting the possibility of recombination between the two during breeding. We confirmed that the number of immunogenic epitopes among 11 accessions varied. The D subgenome of a European spelt line also contained epitopes, in agreement with its hybridization history. Evolutionary analysis identified amino acid sites under diversifying selection, suggesting their functional importance. The analysis opens the way for improved grain quality and safety through wheat breeding.

59 BASIC BIOLOGICAL SCIENCES↗

New Determination of Fundamental Properties of Palomar 5 Using Deep DESI Imaging Data

The legacy imaging surveys for the Dark Energy Spectroscopic Instrument project provides multiple-color photometric data, which are about 2 mag deeper than those from the SDSS. In this study, we redetermine the fundamental properties for an old halo globular cluster of Palomar 5 based on these new imaging data, including structure parameters, stellar population parameters, and luminosity and mass functions. These characteristics, together with its tidal tails, are key for dynamical studies of the cluster and constraining the mass model of the Milky Way. By fitting the King model to the radial surface density profile of Palomar 5, we derive the core radius of [[Formula]], tidal radius of [[Formula]], and concentration parameter of c = 0.78 ± 0.04. We apply a Bayesian analysis method to derive the stellar population properties and get an age of 11.508 ± 0.027 Gyr, metallicity of [Fe/H] = −1.798 ± 0.014, reddening of E(B − V) = 0.0552 ± 0.0005, and distance modulus of (m−M){sub 0} = 16.835±0.006. The main-sequence luminosity and mass functions for both the cluster center and tidal tails are investigated. The luminosity and mass functions at different distances from the cluster center suggest that there is obvious spatial mass segregation. Many faint low-mass stars have been evaporated at the cluster center, and the tidal tails are enhanced by low-mass stars. Both the concentration and relaxation times suggest that Palomar 5 is a totally relaxed system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Distinguishing isotropic and anisotropic signals for X-ray total scattering using machine learning

Understanding structure–property relationships is essential for advancing technologies based on thin films. X-ray pair distribution function (PDF) analysis can access relevant atomic structure details spanning local-, mid- and long-range structure. While X-ray PDF has been adapted for thin films on amorphous substrates, measurements on single-crystal substrates are necessary to accurately determine structure origins for some thin film materials, especially those for which the substrate changes the accessible structure and properties. However, when measuring films on single-crystal substrates, high-intensity anisotropic Bragg spots saturate 2D detector images, overshadowing the thin films' isotropic scattering signal. This renders previous data processing methods for films on amorphous substrates unsuitable for films on single-crystal substrates. To address this measurement need, we developed IsoDAT2D, an innovative data processing approach using unsupervised machine learning algorithms. The program combines dimensionality reduction and clustering algorithms to separate thin film and single-crystal substrate X-ray scattering signals. We use SimDAT2D , a program we developed to generate simulated thin film data, to validate IsoDAT2D . Here we also use IsoDAT2D to isolate X-ray total scattering signal from a thin film on a single-crystal substrate. The resulting PDF data are compared with similar data processed using previous methods, especially substrate subtraction for single-crystal and amorphous substrates. PDF data from IsoDAT2D -identified X-ray total scattering data are significantly better than from single-crystal substrate subtraction, but not as reliable as PDF data from amorphous substrate subtraction. With IsoDAT2D , there are new opportunities to expand PDF to a wider variety of thin films, including those on single-crystal substrates, with which new structure–property relationships can be elucidated to enable fundamental understanding and technological advances.

36 MATERIALS SCIENCE↗

Revisiting Five Years of CASMI Contests with EPA Identification Tools

Software applications for high resolution mass spectrometry (HRMS)-based non-targeted analysis (NTA) continue to enhance chemical identification capabilities. Given the variety of available applications, determining the most fit-for-purpose tools and workflows can be difficult. The Critical Assessment of Small Molecule Identification (CASMI) contests were initiated in 2012 to provide a means to evaluate compound identification tools on a standardized set of blinded tandem mass spectrometry (MS/MS) data. Five CASMI contests have resulted in recommendations, publications, and invaluable datasets for practitioners of HRMS-based screening studies. The US Environmental Protection Agency’s (EPA) CompTox Chemicals Dashboard is now recognized as a valuable resource for compound identification in NTA studies. However, this application was too new and immature in functionality to participate in the five previous CASMI contests. In this work, we performed compound identification on all five CASMI contest datasets using Dashboard tools and data in order to critically evaluate Dashboard performance relative to that of other applications. CASMI data was accessed via the CASMI webpage and processed for use in our spectral matching and identification workflow. Relative to applications used by former contest participants, our tools, data, and workflow performed well, placing more challenge compounds in the top five of ranked candidates than did the winners of three contest years and tying in a fourth. In addition, we conducted an in-depth review of the CASMI structure sets and made these reviewed sets available via the Dashboard. Our results suggest that Dashboard data and tools would enhance chemical identification capabilities for practitioners of HRMS-based NTA.

97 MATHEMATICS AND COMPUTING↗

Jensen–Shannon divergence based novel loss functions for Bayesian neural networks

Bayesian neural networks (BNNs) are state-of-the-art machine learning methods that can naturally regularize and systematically quantify uncertainties using their stochastic parameters. Kullback–Leibler (KL) divergence-based variational inference used in BNNs suffer from unstable optimization and challenges in approximating light-tailed posteriors due to the unbounded nature of the KL divergence. To resolve these issues, we formulate a novel loss function for BNNs based on a new modification to the generalized Jensen–Shannon (JS) divergence, which is bounded. In addition, we propose a Geometric JS divergence-based loss, which is computationally efficient since it can be evaluated analytically. We found that the JS divergence-based variational inference is intractable, and hence employed a constrained optimization framework to formulate these losses. Our theoretical analysis and empirical experiments on multiple regression and classification data sets suggest that the proposed losses perform better than the KL divergence-based loss, especially when the data sets are noisy or biased. Specifically, there are approximately 5% and 8% improvements in accuracy for a noise-added CIFAR-10 dataset and a regression dataset, respectively. There is about 13% reduction in false negative predictions of a biased histopathology dataset. Additionally, we quantify and compare the uncertainty metrics for the regression and classification tasks.

97 MATHEMATICS AND COMPUTING↗

Inelastic Neutron Scattering Study of Magnetic Exchange Pathways in MnS

We report an investigation of the magnetic structure and magnetic exchange pathways in MnS via neutron scattering methods, aided by density functional theory (DFT) modeling. The material has been confirmed to undergo antiferromagnetic (AFM) ordering at 152 K, with the magnetic structure representing AFM stacking of ferromagnetic (FM) (111) planes of Mn magnetic moments. Correspondingly, the magnetic structure is described by a propagation vector k = (1/2, 1/2, 1/2), with the volume of the magnetic unit cell being 8 times larger than the volume of the nuclear unit cell. Analysis of inelastic neutron scattering (INS) data collected on a powder sample of MnS revealed that the next-nearest-neighbor magnetic exchange constant (J 2 ) exceeds the nearest-neighbor exchange constant (J 1 ) by more than 3 times, while in the case of MnO, which exhibits the same nuclear and magnetic structures as MnS, the J 2 /J 1 ratio was reported to be below 1.5. Although for MnO the signs of both J 1 and J 2 indicated AFM exchange interactions, machine-learning INS data analysis in combination with DFT calculations suggests that the INS data collected on MnS are best described with J 1 < 0 and J 2 > 0, corresponding to FM and AFM exchange couplings, respectively. To achieve a satisfactory fit to the experimentally observed data, the Hamiltonian used to model the INS spectra also included the next-next-nearest-neighbor magnetic exchange constant (J 3 ). The best-fit model has been obtained with the values of the exchange constants J 1 = -0.27 meV, J 2 = 1.05 meV, and J 3 = -0.19 meV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tripogon loliiformis tolerates rapid desiccation after metabolic and transcriptional priming during initial drying

Abstract Crop plants and undomesticated resilient species employ different strategies to regulate their energy resources and growth. Most crop species are sensitive to stress and prioritise rapid growth to maximise yield or biomass production. In contrast, resilient plants grow slowly, are small, and allocate their resources for survival in challenging environments. One small group of plants, termed resurrection plants, survive desiccation of their vegetative tissue and regain full metabolic activity upon watering. However, the precise molecular mechanisms underlying this extreme tolerance remain unknown. In this study, we employed a transcriptomics and metabolomics approach, to investigate the mechanisms of desiccation tolerance in Tripogon loliiformis , a modified desiccation-tolerant plant, that survives gradual but not rapid drying. We show that T. loliiformis can survive rapid desiccation if it is gradually dried to 60% relative water content (RWC). Furthermore, the gene expression data showed that T. loliiformis is genetically predisposed for desiccation in the hydrated state, as evidenced by the accumulation of MYB, NAC, bZIP, WRKY transcription factors along with the phytohormones, abscisic acid, salicylic acid, amino acids (e.g., proline) and TCA cycle sugars during initial drying. Through network analysis of co-expressed genes, we observed differential responses to desiccation between T. loliiformis shoots and roots. Dehydrating shoots displayed global transcriptional changes across broad functional categories, although no enrichment was observed during drying. In contrast, dehydrating roots showed distinct network changes with the most significant differences occurring at 40% RWC. The cumulative effects of the early stress responses may indicate the minimum requirements of desiccation tolerance and enable T. loliiformis to survive rapid drying. These findings potentially hold promise for identifying biotechnological solutions aimed at developing drought-tolerant crops without growth and yield penalties.

59 BASIC BIOLOGICAL SCIENCES↗