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At least 235 records · Page 13

A super-resolution technique to analyze single-crystal inelastic neutron scattering measurements using direct-geometry chopper spectrometers

Direct-geometry time-of-flight chopper neutron spectroscopy is instrumental in studying dynamics in liquid, powder, and single crystal systems. We report here that real-space techniques in optical imagery can be adapted to obtain reciprocal-space super resolution dispersion for phonon or magnetic excitations from single-crystal neutron spectroscopy measurements. The procedure to reconstruct super-resolution energy dispersion of excitations relies on an accurate determination of the momentum and energy-dependent point spread function and a dispersion correction technique inspired by an image disparity calculation technique commonly used in stereo imaging. Here by, applying these methods to spinwave dispersion data from a virtual neutron experiment demonstrates ~5-fold improvement over nominal energy resolution.

47 OTHER INSTRUMENTATION↗

Helical Photonic Metamaterials for Encrypted Chiral Holograms

Helical structures are among the most quintessential three-dimensional (3D) forms that exhibit mirror asymmetry, a hallmark of chirality. Various structural parameters of helices directly linked to chiroptical properties highlight their importance as essential optical metamaterials for polarization-resolved sensors, imaging, and spectroscopies. However, such function-defining properties remain incompletely understood due to fabrication challenges and the lack of a relationship between structure and optical properties. Here, helical structures are analyzed parametrically, and correlations are established that are applicable to the design of chiral helical optical metamaterials. By systematically varying independent parameters—such as from single-turn to five-turn helices and from small major radii to larger ones optimized to fit the unit cell—the underlying relationships with ellipticty are revealed. In addition to theoretical modeling, the findings are experimentally validated using 3D printing and terahertz spectroscopy. The results demonstrate that optimized helical structures are mechanically tunable and exhibit unprecedented optical properties, including broadband and high-magnitude ellipticity spectra. Being embedded in soft elastomers, helical arrays can serve as soft, stretchable optical-mechanical sensors and holograms containing encoded information, such as barcodes and quick response (QR) codes. Chiral QR codes are realized using pixelated single helices with different handedness, demonstrating their potential as advanced encryption/decryption systems for security applications and chiral metaholograms.

Encrypted QR codes↗

Connectivity, Pathology, and ApoE4 Interactions Predict Longitudinal Tau Spatial Progression and Memory

ABSTRACT Tau pathology spread into neocortex indicates a transition from healthy aging to Alzheimer's disease (AD). Connectivity between tau epicenters and later accumulating regions of cortex has been proposed as a mechanism of tau spread, but how this relationship changes with greater AD pathology burden or genotype is not understood. We investigated tau accumulation in two key regions, precuneus and inferior temporal cortex, using resting state functional connectivity (rsFC) and longitudinal PET imaging from a multicohort sample of cognitively unimpaired older adults. We examined how baseline tau PET, Aβ PET, and ApoE4 genotype status interact with rsFC between hippocampus and these downstream regions to predict rate of tau accumulation in neocortex. We found that the 3‐way interaction between connectivity, baseline tau, and baseline Aβ or ApoE4 status was associated with neocortical tau accumulation in precuneus and inferior temporal cortex. In addition, baseline tau, Aβ, and ApoE4 status also moderated the association between connectivity and rate of memory decline. Together, these results suggest that the extent and distribution of future tau accumulation may be predicted by the interaction of baseline connectivity, AD pathology, and genetic risk.

Neurosciences & Neurology↗

Synthesis and Structural Characterization of 2′‐Deoxy‐2′‐Methoxy‐ L ‐Cytidine Nucleic Acids

Abstract We report here for the first time the synthesis of a novel 2′‐methoxy‐modified L‐cytidine analog and its phosphoramidite, as well as its incorporation into oligonucleotides via solid‐phase synthesis. Our measure the thermostability of the modified L‐nucleic acids by UV‐melting studies, and find out the 2′‐methoxy‐derivatization enhances the thermostability of the L‐duplexes. Consistent with the thermostability result, our X‐ray crystal structure study reveals that the 2′‐methoxy‐L‐deoxycytidine forms the Watson‐Crick base pair with L‐guanosine virtually as the mirror‐image fashion of native pair. This novel chemically modified L‐cytidine provides a useful biochemical and structural strategy to create mirror‐image nucleic acid molecules with expanded functionalities.

2′-Methoxy↗

Spin transport of a doped Mott insulator in moiré heterostructures

Moiré superlattices of semiconducting transition metal dichalcogenide heterobilayers are model systems for investigating strongly correlated electronic phenomena. Specifically, WSe 2 /WS 2 moiré superlattices have emerged as a quantum simulator for the two-dimensional extended Hubbard model. Experimental studies of charge transport have revealed correlated Mott insulator and generalized Wigner crystal states, but spin transport of the moiré heterostructure has not yet been sufficiently explored. Here, we use spatially and temporally resolved circular dichroism spectroscopy to directly image the spin transport as a function of carrier doping and temperature in WSe 2 /WS 2 moiré heterostructures. We observe diffusive spin transport at all hole concentrations at 11 Kelvin — including the Mott insulator at one hole per moiré unit cell — where charge transport is strongly suppressed. At elevated temperatures the spin diffusion constant remains unchanged in the Mott insulator state, but it increases significantly at finite doping away from the Mott state. The doping- and temperature-dependent spin transport can be qualitatively understood using a t–J model, where spins can move via the hopping of spin-carrying charges and via the exchange interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Iraq/Afghanistan war lung injury reflects burn pits exposure

This descriptive case series retrospectively reviewed medical records from thirty-one previously healthy, war-fighting veterans who self-reported exposure to airborne hazards while serving in Iraq and Afghanistan between 2003 and the present. They all noted new-onset dyspnea, which began during deployment or as a military contractor. Twenty-one subjects underwent non-invasive pulmonary diagnostic testing, including maximum expiratory pressure (MEP) and impulse oscillometry (IOS). In addition, five soldiers received a lung biopsy; tissue results were compared to a previously published sample from a soldier in our Iraq Afghanistan War Lung Injury database and others in our database with similar exposures, including burn pits. We also reviewed civilian control samples (5) from the Stony Brook University database. Military personnel were referred to our International Center of Excellence in Deployment Health and Medical Geosciences, Donald and Barbara Zucker School of Medicine at Hofstra/Northwell under the auspices of Northwell IRB: 17-0140-FIMR Feinstein Institution for Medical Research “Clinicopathologic characteristics of Iraq Afghanistan War Lung Injury.” We retrospectively examined medical records, including exposure data, radiologic imaging, and non-invasive pulmonary function testing (MGC Diagnostic Platinum Elite Plethysmograph) using the American Thoracic Society (ATS) standard interpretation based on Morgan et al., and for a limited cohort, biopsy data. Lung tissue, when available, was examined for carbonaceous particles, polycyclic aromatic hydrocarbons (Raman spectroscopy), metals, titanium connected to iron (Brookhaven National Laboratory, National Synchrotron Light Source II, Beamline 5-ID), oxidized metals, combustion temperature, inflammatory cell accumulation and fibrosis, neutrophil extracellular traps, Sirius red, Prussian Blue, as well as polarizable crystals/particulate matter/dust. Among twenty-one previously healthy, deployable soldiers with non-invasive pulmonary diagnostic tests, post-deployment, all had severely decreased MEP values, averaging 42% predicted. These same patients concurrently demonstrated abnormal airways reactance (X5Hz) and peripheral/distal airways resistance (D5–D20%) via IOS, averaging – 1369% and 23% predicted, respectively. These tests support the concept of airways hyperresponsiveness and distal airways narrowing, respectively. Among the five soldiers biopsied, all had constrictive bronchiolitis. We detected the presence of polycyclic aromatic hydrocarbons (PAH)—which are products of incomplete combustion—in the lung tissue of all five warfighters. All also had detectable titanium and iron in the lungs. Metals were all oxidized, supporting the concept of inhaling burned metals. Combustion temperature was consistent with that of burned petrol rather than higher temperatures noted with cigarettes. All were nonsmokers. Neutrophil extracellular traps were reported in two biopsies. Compared to our prior biopsies in our Middle East deployment database, these histopathologic results are similar, since all database biopsies have constrictive bronchiolitis, one has lung fibrosis with titanium bound to iron in fixed mathematical ratios of 1:7 and demonstrated polarizable crystals. These results, particularly constrictive bronchiolitis and polarizable crystals, support the prior data of King et al. (N. Engl. J. Med. 365:222–230, 2011) Soldiers in this cohort deployed to Iraq and Afghanistan since 2003, with exposure to airborne hazards, including sandstorms, burn pits, and improvised explosive devices, are at high risk for developing chronic clinical respiratory problems, including: (1) reduction in respiratory muscle strength; (2) airways hyperresponsiveness; and (3) distal airway narrowing, which may be associated with histopathologic evidence of lung damage, reflecting inhalation of burned particles from burn pits along with particulate matter/dust. Non-invasive pulmonary diagnostic tests are a predictor of burn pit-induced lung injury

36 MATERIALS SCIENCE↗

Mutual-information based optimal experimental design for hyperpolarized $$^{13}$$C-pyruvate MRI

Abstract A key parameter of interest recovered from hyperpolarized (HP) MRI measurements is the apparent pyruvate-to-lactate exchange rate, $$k_{{\textrm PL}}$$ k P L , for measuring tumor metabolism. This manuscript presents an information-theory-based optimal experimental design approach that minimizes the uncertainty in the rate parameter, $$k_{{\textrm PL}}$$ k P L , recovered from HP-MRI measurements. Mutual information is employed to measure the information content of the HP measurements with respect to the first-order exchange kinetics of the pyruvate conversion to lactate. Flip angles of the pulse sequence acquisition are optimized with respect to the mutual information. A time-varying flip angle scheme leads to a higher parameter optimization that can further improve the quantitative value of mutual information over a constant flip angle scheme. However, the constant flip angle scheme, 35 and 28 degrees for pyruvate and lactate measurements, leads to an accuracy and precision comparable to the variable flip angle schemes obtained from our method. Combining the comparable performance and practical implementation, optimized pyruvate and lactate flip angles of 35 and 28 degrees, respectively, are recommended.

97 MATHEMATICS AND COMPUTING↗

A human-in-the-loop explanation framework for morphologically transparent AI predictions from whole-slide images

Deep learning models enable the prediction of clinical endpoints from whole-slide images (WSIs), but many such models function as “black boxes”, lacking transparency about whether and which histomorphological patterns drive their predictions, hindering interpretability and clinical adoption. Here we propose a human-in-the-loop explanation framework, MorphoXAI, which provides both local and global interpretability for deep learning models by incorporating human-expert interpretations. At the global level, it reveals the histomorphological patterns on which the model consistently relies to distinguish between classes of WSIs, as well as the patterns associated with confusion between classes. At the local level, it indicates which of these patterns are used in the prediction of an individual WSI and which regions within the slide correspond to such patterns. We validated our method across multiple deep learning–based WSI analysis tasks spanning different tissue types. The results show that our framework generates explanations that accurately reflect the histomorphology underlying the model’s predictions at both global and local levels. For interpretability and clinical utility in diagnostic contexts, human evaluation results showed that our explanations were easy to interpret, rich in diagnostic features, and directly helpful for diagnostic decision-making, thereby enhancing pathologist-AI collaboration. Our work highlights that unifying global and local explanations and grounding them in expert-interpreted morphology enhances the interpretability and verifiability of deep learning models, thereby facilitating the transparent deployment of such models in clinical practice.

Lou, Peiliang↗

Adaptive machine learning for time-varying systems: low dimensional latent space tuning

Machine learning (ML) tools such as encoder-decoder convolutional neural networks (CNN) can represent incredibly complex nonlinear functions which map between combinations of images and scalars. For example, CNNs can be used to map combinations of accelerator parameters and images which are 2D projections of the 6D phase space distributions of charged particle beams as they are transported between various particle accelerator locations. Despite their strengths, applying ML to time-varying systems, or systems with shifting distributions, is an open problem, especially for large systems for which collecting new data for re-training is impractical or interrupts operations. Particle accelerators are one example of large time-varying systems for which collecting detailed training data requires lengthy dedicated beam measurements which may no longer be available during regular operations. We present a novel method of adaptive ML for time-varying systems. Our approach is to map very high (N ≈ 100k) dimensional inputs (a combination of scalar parameters and images) into the low dimensional (N ≈ 2) latent space at the output of the encoder section of an encoder-decoder CNN. We then actively tune the low dimensional latent space-based representation of complex system dynamics by the addition of an adaptively tuned feedback vector directly before the decoder sections builds back up to our image-based high-dimensional phase space density representations. This method allows us to learn correlations within and to quickly tune the characteristics of incredibly large parameter space systems and to track their evolution in real time based on feedback without massive new data sets for re-training. We demonstrate that our method can accurately predict and track the phase space of charged particle beams at various locations in a particle accelerator by adaptively adjusting in real-time while the unknown input beam distribution of the accelerator is changing in shape, charge, and offset and while the RF system of the accelerator itself is also changing in an unpredictable way. For FACET-II we demonstrate that such an approach has the potential to use transverse deflecting cavity and energy spread spectrum beam measurements to accurately predict 2D projections of the 6D phase space of the electron beam at the plasma wakefield acceleration interaction point where such diagnostics are unavailable.

47 OTHER INSTRUMENTATION↗

End-to-end orientation estimation from 2D cryo-EM1images

Cryo-electron microscopy (cryo-EM) is a Nobel Prize-winning technique for deter-mining high-resolution 3D structures of biological macromolecules. A 3D structure is reconstructed from hundreds of thousands of noisy 2D projection images. However, existing 3D reconstruction methods are still time-consuming, and one of the major computational bottlenecks is to recover the unknown orientation of the particle in16each 2D image. The dominant methods typically exploit expensive global search on each image to estimate the missing orientations. Here, a novel end-to-end supervised learning method is introduced to directly recover the missing orientations from 2D cryo-EM images. A neural network is used to approximate the mapping from images to orientations. Furthermore, a robust loss function is proposed for optimizing the parameters of the network, which can handle both asymmetric and symmetric 3D structures. Experiments on synthetic datasets with various symmetry types confirm that the neural network is capable of recovering orientations from 2D cryo-EM images, and the results on one real cryo-EM dataset further demonstrate its potential in more challenging imaging conditions.

3D reconstruction↗

RGM: Random Geological Model Generation Package

This Fortran code is to accompany a manuscript to be submitted to Computers & Geosciences, a high-impact, peer-reviewed journal in computer methods for geosciences research. This Fortran code focuses on generation of synthetic geological models using a multi-randomization strategy. Generating high-fidelity synthetic geological models, including realistic seismic reflector migration images, faults, salt bodies, and relative geological time images, is the key for many supervised machine learning methods that aim to delineate faults and other geological properties of interest from seismic migration images. Our package contains two major functionalities: generating 2D synthetic random geological models and generating 3D synthetic random geological models. In each step of the generation process, we set random values for key properties of a geological model to improve the fidelity of the resulting geological model. The package also includes example codes on how to use the random geological model generation subroutines. We name this package RGM – Random Geological Model generation package.

Gao, Kai↗

Many but not all deep neural network audio models capture brain responses and exhibit correspondence between model stages and brain regions

Models that predict brain responses to stimuli provide one measure of understanding of a sensory system and have many potential applications in science and engineering. Deep artificial neural networks have emerged as the leading such predictive models of the visual system but are less explored in audition. Prior work provided examples of audio-trained neural networks that produced good predictions of auditory cortical fMRI responses and exhibited correspondence between model stages and brain regions, but left it unclear whether these results generalize to other neural network models and, thus, how to further improve models in this domain. We evaluated model-brain correspondence for publicly available audio neural network models along with in-house models trained on 4 different tasks. Most tested models outpredicted standard spectromporal filter-bank models of auditory cortex and exhibited systematic model-brain correspondence: Middle stages best predicted primary auditory cortex, while deep stages best predicted non-primary cortex. However, some state-of-the-art models produced substantially worse brain predictions. Models trained to recognize speech in background noise produced better brain predictions than models trained to recognize speech in quiet, potentially because hearing in noise imposes constraints on biological auditory representations. The training task influenced the prediction quality for specific cortical tuning properties, with best overall predictions resulting from models trained on multiple tasks. The results generally support the promise of deep neural networks as models of audition, though they also indicate that current models do not explain auditory cortical responses in their entirety.

59 BASIC BIOLOGICAL SCIENCES↗

Covalent Surface Modification Effects on Single‐Walled Carbon Nanotubes for Targeted Sensing and Optical Imaging

Abstract Optical nanoscale technologies often implement covalent or noncovalent strategies for the modification of nanoparticles, whereby both functionalizations are leveraged for multimodal applications but can affect the intrinsic fluorescence of nanoparticles. Specifically, single‐walled carbon nanotubes (SWCNTs) can enable real‐time imaging and cellular delivery; however, the introduction of covalent SWCNT sidewall functionalizations often attenuates SWCNT fluorescence. Recent advances in SWCNT covalent functionalization chemistries preserve the SWCNT's pristine graphitic lattice and intrinsic fluorescence, and here, such covalently functionalized SWCNTs maintain intrinsic fluorescence‐based molecular recognition of neurotransmitter and protein analytes. The covalently modified SWCNT nanosensor preserves its fluorescence response towards its analyte for certain nanosensors, presumably dependent on the intermolecular interactions between SWCNTs or the steric hindrance introduced by the covalent functionalization that hinders noncovalent interactions with the SWCNT surface. These SWCNT nanosensors are further functionalized via their covalent handles with a targeting ligand, biotin, to self‐assemble on passivated microscopy slides, and these dual‐functionalized SWCNT materials are explored for future use in multiplexed sensing and imaging applications.

Chio, Linda↗

Simulating image coaddition with the Nancy Grace Roman Space Telescope – II. Analysis of the simulated images and implications for weak lensing

One challenge for applying current weak lensing analysis tools to the Nancy Grace Roman Space Telescope is that individual images will be undersampled. Our companion paper presented an initial application of Imcom – an algorithm that builds an optimal mapping from input to output pixels to reconstruct a fully sampled combined image – on the Roman image simulations. In this paper, we measure the output noise power spectra, identify the sources of the major features in the power spectra, and show that simple analytic models that ignore sampling effects underestimate the power spectra of the coadded noise images. We compute the moments of both idealized injected stars and fully simulated stars in the coadded images, and their one- and two-point statistics. We show that the idealized injected stars have root-mean-square ellipticity errors (1–6) × 10 -4 per component depending on the band; the correlation functions are ≥2 orders of magnitude below requirements, indicating that the image combination step itself is using a small fraction of the overall Roman second moment error budget, although the fourth moments are larger and warrant further investigation. The stars in the simulated sky images, which include blending and chromaticity effects, have correlation functions near the requirement level (and below the requirement level in a wide-band image constructed by stacking all four filters). We evaluate the noise-induced biases in the ellipticities of injected stars, and explain the resulting trends with an analytical model. We conclude by enumerating the next steps in developing an image coaddition pipeline for Roman.

79 ASTRONOMY AND ASTROPHYSICS↗

Seeking regularity from irregularity: unveiling the synthesis–nanomorphology relationships of heterogeneous nanomaterials using unsupervised machine learning

Nanoscale morphology of functional materials determines their chemical and physical properties. However, despite increasing use of transmission electron microscopy (TEM) to directly image nanomorphology, it remains challenging to quantify the information embedded in TEM data sets, and to use nanomorphology to link synthesis and processing conditions to properties. We develop an automated, descriptor-free analysis workflow for TEM data that utilizes convolutional neural networks and unsupervised learning to quantify and classify nanomorphology, and thereby reveal synthesis–nanomorphology relationships in three different systems. While TEM records nanomorphology readily in two-dimensional (2D) images or three-dimensional (3D) tomograms, we advance the analysis of these images by identifying and applying a universal shape fingerprint function to characterize nanomorphology. After dimensionality reduction through principal component analysis, this function then serves as the input for morphology grouping through unsupervised learning. We demonstrate the wide applicability of our workflow to both 2D and 3D TEM data sets, and to both inorganic and organic nanomaterials, including tetrahedral gold nanoparticles mixed with irregularly shaped impurities, hybrid polymer-patched gold nanoprisms, and polyamide membranes with irregular and heterogeneous 3D crumple structures. In each of these systems, unsupervised nanomorphology grouping identifies both the diversity and the similarity of the nanomaterial across different synthesis conditions, revealing how synthetic parameters guide nanomorphology development. Our work opens possibilities for enhancing synthesis of nanomaterials through artificial intelligence and for understanding and controlling complex nanomorphology, both for 2D systems and in the far less explored case of 3D structures, such as those with embedded voids or hidden interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ptychographic X-ray speckle tracking with multi-layer Laue lens systems

The ever-increasing brightness of synchrotron radiation sources demands improved X-ray optics to utilize their capability for imaging and probing biological cells, nano-devices and functional matter on the nanometre scale with chemical sensitivity. Hard X-rays are ideal for high-resolution imaging and spectroscopic applications owing to their short wavelength, high penetrating power and chemical sensitivity. The penetrating power that makes X-rays useful for imaging also makes focusing them technologically challenging. Recent developments in layer deposition techniques have enabled the fabrication of a series of highly focusing X-ray lenses, known as wedged multi-layer Laue lenses. Improvements to the lens design and fabrication technique demand an accurate, robust, in situ and at-wavelength characterization method. To this end, a modified form of the speckle tracking wavefront metrology method has been developed. The ptychographic X-ray speckle tracking method is capable of operating with highly divergent wavefields. A useful by-product of this method is that it also provides high-resolution and aberration-free projection images of extended specimens. Three separate experiments using this method are reported, where the ray path angles have been resolved to within 4 nrad with an imaging resolution of 45 nm (full period). This method does not require a high degree of coherence, making it suitable for laboratory-based X-ray sources. Likewise, it is robust to errors in the registered sample positions, making it suitable for X-ray free-electron laser facilities, where beam-pointing fluctuations can be problematic for wavefront metrology.

36 MATERIALS SCIENCE↗

Chasing ghosts: characterization of artifact generation in coded aperture decoding due to experimental implementation

Coded aperture imaging is a form of lensless aperture imaging that projects multiple overlapping images of the source onto the detector, enhancing signal strength, which is advantageous for low-flux sources or high-resolution imaging. This technique requires decoding of the detector signal to reconstruct the original source, which involves convolving the detector data with the aperture pattern. When the signal is from a centered point source, the reconstructed source image is known as the point spread function (PSF). A clean PSF without artifacts is a Dirac delta function [Appl. Opt. 20, 1858 (1981)]. This paper examines the robustness of the decoding process against variations in experimental tolerances by analyzing artifact growth in the reconstructed PSF. We illustrate the effects of incorrect magnification, rotation, and detector size and find that aperture–detector rotational misalignment about the imaging axis is the most sensitive parameter, with significant artifact generation occurring with angular offsets of less than one degree. We discuss compensation methods for imperfect aperture placement, finding that small detector sizes produce uncompensatable artifact generation, and compare theoretical predictions with experimental PSF measurements of a rank , 6.8 mm thick (less than one mean free path) coded aperture with a 3.5 mm cell size, conducted at the MegaJOuLe Neutron Imaging Radiography dense plasma focus [IEEE Trans. Plasma Sci. 49, 3299 (2021)] using a 2.45 MeV neutron source. Based on our findings, we recommend using magnified coded apertures in the under-sampled regime, which allows for the inclusion of fiducial markers to characterize aperture–detector rotational offsets and the addition of mechanical coupling, where possible, to constrain rotational and magnification offsets.

Selwood, M. P. [Lawrence Livermore National Labora↗