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At least 181 records · Page 10

Uncertainty-aware particle segmentation for electron microscopy at varied length scales

Electron microscopy is indispensable for examining the morphology and composition of solid materials at the sub-micron scale. To study the powder samples that are widely used in materials development, scanning electron microscopes (SEMs) are increasingly used at the laboratory scale to generate large datasets with hundreds of images. Parsing these images to identify distinct particles and determine their morphology requires careful analysis, and automating this process remains challenging. In this work, we enhance the Mask R-CNN architecture to develop a method for automated segmentation of particles in SEM images. We address several challenges inherent to measurements, such as image blur and particle agglomeration. Moreover, our method accounts for prediction uncertainty when such issues prevent accurate segmentation of a particle. Recognizing that disparate length scales are often present in large datasets, we use this framework to create two models that are separately trained to handle images obtained at low or high magnification. By testing these models on a variety of inorganic samples, our approach to particle segmentation surpasses an established automated segmentation method and yields comparable results to the predictions of three domain experts, revealing comparable accuracy while requiring a fraction of the time. These findings highlight the potential of deep learning in advancing autonomous workflows for materials characterization.

36 MATERIALS SCIENCE↗

Learning nonlinear operators via DeepONet based on the universal approximation theorem of operators

It is widely known that neural networks (NNs) are universal approximators of continuous functions. However, a less known but powerful result is that a NN with a single hidden layer can accurately approximate any nonlinear continuous operator. This universal approximation theorem of operators is suggestive of the structure and potential of deep neural networks (DNNs) in learning continuous operators or complex systems from streams of scattered data. Here, in this work, we thus extend this theorem to DNNs. We design a new network with small generalization error, the deep operator network (DeepONet), which consists of a DNN for encoding the discrete input function space (branch net) and another DNN for encoding the domain of the output functions (trunk net). We demonstrate that DeepONet can learn various explicit operators, such as integrals and fractional Laplacians, as well as implicit operators that represent deterministic and stochastic differential equations. We study different formulations of the input function space and its effect on the generalization error for 16 different diverse applications.

97 MATHEMATICS AND COMPUTING↗

Tuning water dissociation at oxide–electrolyte interfaces with electric fields

Understanding how electric fields influence water dissociation at heterogeneous interfaces is crucial for controlling interfacial chemical reactions and advancing next-generation energy technologies. Herein, ab initio–based machine learning simulations show that even small electric field changes can significantly alter the water dissociation fraction at planar TiO 2 –electrolyte interfaces. The resulting free energy difference between undissociated and dissociated interfacial water exhibits a linear dependence on the field change with a slope of 1.97 eÅ, which far exceeds the dissociation-induced dipole change of a water molecule. Employing a machine-learned collective variable to investigate the reaction statistics of thousands of water dissociation/recombination events, we find that small electric field changes exert minor effects on individual reaction energy barriers but significantly influence the populations of local configurations associated with initial states that are most favorable for reactions. These findings elucidate the pronounced impact of electric fields on interfacial water dissociation and reveal a mechanism for electric-field-controlled chemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Sloan Digital Sky Survey Reverberation Mapping Project: No evidence for evolution in the M{sub ∙}−σ{sub ∗} RELATION TO z∼1

We present host stellar velocity dispersion measurements for a sample of 88 broad-line quasars at 0.1 0.6) from the Sloan Digital Sky Survey Reverberation Mapping (SDSS-RM) project. High signal-to-noise ratio coadded spectra (average S/N≈30 per 69 km s{sup −1} pixel) from SDSS-RM allowed for the decomposition of the host and quasar spectra and for measurements of the host stellar velocity dispersions and black hole (BH) masses using the single-epoch (SE) virial method. The large sample size and dynamic range in luminosity (L{sub 5100}=10{sup 43.2−44.7} erg s{sup −1}) lead to the first clear detection of a correlation between SE virial BH mass and host stellar velocity dispersion far beyond the local universe. However, the observed correlation is significantly flatter than the local relation, suggesting that there are selection biases in high-z luminosity-threshold quasar samples for such studies. Our uniform sample and analysis enable an investigation of the redshift evolution of the M{sub ∙}−σ{sub ∗} relation relatively free of caveats by comparing different samples/analyses at disjoint redshifts. We do not observe evolution of the M{sub ∙}−σ{sub ∗} relation in our sample up to z∼1, but there is an indication that the relation flattens toward higher redshifts. Coupled with the increasing threshold luminosity with redshift in our sample, this again suggests that certain selection biases are at work, and simple simulations demonstrate that a constant M{sub ∙}−σ{sub ∗} relation is favored to z∼1. Our results highlight the scientific potential of deep coadded spectroscopy from quasar monitoring programs, and offer a new path to probe the co-evolution of BHs and galaxies at earlier times.

79 ASTRONOMY AND ASTROPHYSICS↗

Diffusion of acceptor dopants in monoclinic 𝛽−Ga 2⁢ O 3

𝛽−Ga 2 ⁢O 3 is a promising material for next-generation power electronics because of its ultrawide band gap and high critical breakdown voltage. However, realizing its full potential requires precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the diffusion behavior of eight potential deep-level substitutional acceptors (Au, Ca, Co, Cu, Fe, Mg, Mn, and Ni) in 𝛽−Ga 2 ⁢O 3 . We consider two key diffusion mechanisms: (i) interstitial diffusion under nonequilibrium conditions relevant to ion implantation, and (ii) trap-limited diffusion (TLD) under near-equilibrium thermal annealing conditions. Our results reveal a strong diffusion anisotropy along the 𝑏 and 𝑐 axes, with dopant behavior governed by competition between diffusion and incorporation (or dissociation) activation energies. Under interstitial diffusion, Ca$^{2+}_{i}$ and Mg$^{2+}_{i}$ show the most favorable combination of low migration and incorporation barriers, making them promising candidates for efficient doping along the 𝑏 and 𝑐 axes, respectively. In contrast, Au$^{+}_{i}$ diffuses readily, but exhibits an incorporation barrier that exceeds 5 eV, rendering it ineffective as a dopant. From a thermal stability perspective, Co$^{2+}_{i}$ shows poor activation but high diffusion barriers, which may suppress undesirable migration at elevated temperatures. Under trap-limited diffusion, the dissociation of dopant-host complexes controls mobility. Mg$^{2+}_{i}$ again emerges as a leading candidate, exhibiting the lowest dissociation barriers along both axes, whereas Co$^{2+}_{i}$ and Fe$^{2+}_{i}$ display the highest barriers, suggesting improved dopant retention under thermal stress. In conclusion, our findings guide dopant selection by balancing activation and thermal stability, essential for robust semi-insulating substrates.

Defects↗

Solving key challenges in collider physics with foundation models

Foundation models are neural networks that are capable of simultaneously solving many problems. Large language foundation models like ChatGPT have revolutionized many aspects of daily life, but their impact for science is not yet clear. In this paper, we use a new foundation model for hadronic jets to solve three key challenges in collider physics. In particular, we show how experiments can (1) save significant computing power when developing reconstruction algorithms, (2) perform a complete uncertainty quantification for high-dimensional measurements, and (3) search for new physics with model agnostic methods using low-level inputs. In each case, there are significant computational or methodological challenges with current methods that limit the science potential of deep learning algorithms. By solving each problem, we take jet foundation models beyond proof-of-principle studies and into the toolkit of practitioners.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Variational AutoEncoders Reveal Intensifying GPP Extremes in Continental United States based on CESM2 Simulations

Climate extremes significantly impact terrestrial carbon cycle dynamics, necessitating robust methods for detecting and analyzing anomalous behavior in plant productivity. This study presents a novel application of variational autoencoders (VAE) for identifying extreme events in gross primary productivity (GPP) from Community Earth System Model version 2 simulations across four AR6 regions in the Continental United States. We compare VAE-based anomaly detection with traditional singular spectral analysis (SSA) methods across three time periods: 1850-80, 1950-80, and 2050-80 under SSP5-8.5 scenario. The VAE architecture employs three dense layers and a latent space with input sequence length of 12 months, training on normalized GPP time series to reconstruct the GPP and identify anomalies based on reconstruction errors. Extreme events are defined using 5th percentile thresholds applied to both VAE and SSA anomalies. Results demonstrate strong regional agreement between VAE and SSA methods in spatial patterns of extreme event frequencies, despite VAE consistently producing higher threshold values (179-756 GgC for VAE vs. 100-784 GgC for SSA across regions and periods). Both methods reveal increasing magnitudes and frequencies of negative carbon cycle extremes toward 2050-80, particularly in Western and Central North America. The VAE approach shows comparable performance to established SSA techniques while offering computational advantages and enhanced capability for capturing non-linear temporal dependencies in carbon cycle variability. This research demonstrates the potential of deep learning approaches for extremes detection and provides a foundation for improved understanding of future carbon cycle risks under future conditions.

Sharma, Bharat [ORNL] (ORCID:0000000266982487)↗

Imaging atomic-scale effects of high-energy ion irradiation on superconductivity and vortex pinning in Fe(Se,Te)

Maximizing the sustainable supercurrent density, J C , is crucial to high-current applications of superconductivity, and to achieve this, preventing dissipative motion of quantized vortices is key. Irradiation of superconductors with highenergy heavy ions can be used to create nanoscale defects that act as deep pinning potentials for vortices. This approach holds unique promise for high-current applications of iron-based superconductors because JC amplification persists to much higher radiation doses than in cuprate superconductors without significantly altering the superconducting critical temperature. However, for these compounds, virtually nothing is known about the atomic-scale interplay of the crystal damage from the high-energy ions, the superconducting order parameter, and the vortex pinning processes. We visualize the atomic-scale effects of irradiating FeSe x Te 1$-$x with 249-MeV Au ions and find two distinct effects: compact nanometer-sized regions of crystal disruption or “columnar defects,” plus a higher density of single atomic site “point” defects probably from secondary scattering. We directly show that the superconducting order is virtually annihilated within the former but suppressed by the latter. Simultaneous atomically resolved images of the columnar crystal defects, the superconductivity, and the vortex configurations then reveal how amixed pinning landscape is created, with the strongest pinning occurring at metallic core columnar defects and secondary pinning at clusters of point-like defects, followed by collective pinning at higher fields.

Critical Current by Design↗

The expressivity of classical and quantum neural networks on entanglement entropy

Abstract Analytically continuing the von Neumann entropy from Rényi entropies is a challenging task in quantum field theory. While then-th Rényi entropy can be computed using the replica method in the path integral representation of quantum field theory, the analytic continuation can only be achieved for some simple systems on a case-by-case basis. In this work, we propose a general framework to tackle this problem using classical and quantum neural networks with supervised learning. We begin by studying several examples with known von Neumann entropy, where the input data is generated by representing$${\text {Tr}}\rho _A^n$$ Tr ρ A n with a generating function. We adopt KerasTuner to determine the optimal network architecture and hyperparameters with limited data. In addition, we frame a similar problem in terms of quantum machine learning models, where the expressivity of the quantum models for the entanglement entropy as a partial Fourier series is established. Our proposed methods can accurately predict the von Neumann and Rényi entropies numerically, highlighting the potential of deep learning techniques for solving problems in quantum information theory.

Physics↗

Surrogate modeling of Cellular-Potts agent-based models as a segmentation task using the U-Net neural network architecture

The Cellular-Potts model is a powerful and ubiquitous framework for developing computational models for simulating complex multicellular biological systems. Cellular-Potts models (CPMs) are often computationally expensive due to the explicit modeling of interactions among large numbers of individual model agents and diffusive fields described by partial differential equations (PDEs). In this work, we develop a convolutional neural network (CNN) surrogate model using a U-Net architecture that accounts for periodic boundary conditions. We use this model to accelerate the evaluation of a mechanistic CPM previously used to investigate in vitro vasculogenesis. The surrogate model was trained to predict 100 computational steps ahead (Monte-Carlo steps, MCS), accelerating simulation evaluations by a factor of 562 times compared to single-core CPM code execution on CPU. Over short timescales of up to 3 recursive evaluations, or 300 MCS, our model captures the emergent behaviors demonstrated by the original Cellular-Potts model such as vessel sprouting, extension and anastomosis, and contraction of vascular lacunae. This approach demonstrates the potential for deep learning to serve as a step toward efficient surrogate models for CPM simulations, enabling faster evaluation of computationally expensive CPM simulations of biological processes.

97 MATHEMATICS AND COMPUTING↗

Strategic latency and warning. Private sector perspectives on current intelligence challenges in science and technology

Lawrence Livermore National Laboratory and National Intelligence University convened a group of business experts to examine parallels between S&T competition in the marketplace and science and technology intelligence (S&TI). The experts identified the centrality of people — individuals and connected groups — to the successful development and application of latent S&T capabilities. People may indeed be more important to recognizing S&T potential than deep knowledge of any particular technology. This report explores the significance of this key insight for S&TI.

99 GENERAL AND MISCELLANEOUS↗

X-rays from radio pulsars - The portable supernova remnants

Neutron stars are the longest-lived remnants of supernova explosions. As a reservoir of thermal energy remaining from the explosion and generated by frictional coupling between core and crust, as a storehouse of magnetic and rotational kinetic energy which allows the star to act as a high energy particle accelerator, and as the source of a deep gravitational potential which can generate heat from infalling matter, neutron stars remain capable of producing high energy radiation for a Hubble time. The results of an extensive survey of supernova remnants and radio pulsars performed with the imaging instruments on board the Einstein Observatory are reviewed and the implications of these results for pulsar physics and for the origin and evolution of galactic neutron stars are discussed.

Helfand, D. J.↗

Observation of the Coma cluster of galaxies with ROSAT during the all-sky survey

The Coma cluster of galaxies was observed with the position sensitive proportional counter (PSPC) during the ROSAT all sky survey. We find evidence for substructure in this cluster. Diffuse X-ray emission is detected from the regions of the NGC 4839 and 4911 subgroups at 6 percent and 1 percent of the total cluster emission respectively. There may be emission associated with the NGC 4874 and 4889 subgroups as well. The NGC 4839 group appears to be in the process of merging with the cluster. These X-ray data show that at least some of the groups previously found in projection are in fact physical objects possessing potential wells deep enough to trap their own X-ray gas. Because of the unlimited field of view of the all sky survey and the low background of the PSPC, we were able to measure the azimuthally averaged surface brightness of Coma out to approximately 100 arcmin, twice as far as was previously possible. Given the validity of our mass models, these new X-ray data imply that within 5/h(50) Mpc the binding mass of the Coma cluster is 1.8 +/- 0.6 x 10 exp 15/h(50) solar mass, and the fraction of cluster mass contained in hot gas is 0.30 +/- 0.14h(50) exp -3/2. Furthermore, the binding mass is more centrally concentrated than is the X-ray gas.

Briel, U. G.↗

Beamed and Unbeamed X-Ray Emission in FR1 Radio Galaxies

The research exploited ROSAT's sensitivity, together with its spatial and spectral resolution, to separate X-ray emission components in the sources. Prior to ROSAT, the dominant X-ray emission mechanism in radio galaxies as a class was unclear, with correlations between the X-ray and radio emission used on one hand to argue for a nuclear origin for the X-rays, and on the other hand for a thermal origin. Our observations (normally between 10 and 25 ks in length) routinely detected the target sources, and demonstrated that both resolved (thermal) and unresolved X-ray emission are typically present. Highlights of our work included two of the first detections of high-power radio galaxies at high redshift, 3C 280 and 3C 220.1. When combined with the work of two other groups, we find that of the 38 radio galaxies at z > 0.6 in the 3CRR sample, 12 were observed in ROSAT pointed observations and 9 were detected with the four most significant detections exhibiting source extent, including 3C 280 and 3C 220.1. Moreover, we discovered extended emission around five 3CRR quasars at redshift greater than about 0.4, one of which is at z > 0.6. Unification predicts that the X-ray environments of powerful radio galaxies and quasars should be similar, and our results show that powerful radio sources are finding some of the highest-redshift X-ray clusters known to date, pointing to deep gravitational potential wells early in the Universe.

Worrall, Diana M.↗

Microchip Non-Aqueous Capillary Electrophoresis (MicronNACE) Method to Analyze Long-Chain Primary Amines

A protocol was developed as a first step in analyzing the complex organic aerosols present on Saturn's moon Titan, as well as the analogues of these aerosols (tholins) made on Earth. Labeling of primary amines using Pacific Blue succinimidyl ester is effected in ethanol with 25 mM triethylamine to maintain basic conditions. This reaction is allowed to equilibrate for at least one hour. Separation of the labeled primary amines is performed in ethanol with 1.05 M acetic acid, and 50 mM ammonium acetate in a commercial two-layer glass device with a standard crossmicrochannel measuring 50 microns wide by 20 microns deep. Injection potentials are optimized at 2 kV from the sample (negative) to the waste well (positive), with slight bias applied to the other two wells ( 0.4 and 0.8 V) to pinch the injection plug for the 30-s injection. Separation is performed at a potential of 5 kV along the channel, which has an effective separation distance of 7 cm. The use of ethanol in this method means that long-chain primary amines can be dissolved. Due to the low pH of the separation buffer, electro-osmotic flow (EOF) is minimized to allow for separation of both short-chain and longchain amines. As the freezing point of ethanol is much lower than water, this protocol can perform separations at temperatures lower than 0 C, which would not be possible in aqueous phase. This is of particular importance when considering in situ sampling of Titan aerosols, where unnecessary heating of the sample (even to room temperature) would lead to decomposition or unpredictable side reactions, which would make it difficult to characterize the sample appropriately.

Willis, Peter A.↗

Advanced Stirling Radioisotope Generator Life Certification Plan

An Advanced Stirling Radioisotope Generator (ASRG) power supply is being developed by the Department of Energy (DOE) in partnership with NASA for potential future deep space science missions. Unlike previous radioisotope power supplies for space exploration, such as the passive MMRTG used recently on the Mars Curiosity rover, the ASRG is an active dynamic power supply with moving Stirling engine mechanical components. Due to the long life requirement of 17 years and the dynamic nature of the Stirling engine, the ASRG project faced some unique challenges trying to establish full confidence that the power supply will function reliably over the mission life. These unique challenges resulted in the development of an overall life certification plan that emphasizes long-term Stirling engine test and inspection when analysis is not practical. The ASRG life certification plan developed is described.

Rusick, Jeffrey J.↗

Advanced Stirling Radioisotope Generator Life Certification Plan

An Advanced Stirling Radioisotope Generator (ASRG) power supply is being developed by the Department of Energy (DOE) in partnership with NASA for potential future deep space science missions. Unlike previous radioisotope power supplies for space exploration, such as the passive MMRTG used recently on the Mars Curiosity rover, the ASRG is an active dynamic power supply with moving Stirling engine mechanical components. Due to the long life requirement of 17 years and the dynamic nature of the Stirling engine, the ASRG project faced some unique challenges trying to establish full confidence that the power supply will function reliably over the mission life. These unique challenges resulted in the development of an overall life certification plan that emphasizes long-term Stirling engine test and inspection when analysis is not practical. The ASRG life certification plan developed is described.

Rusick, Jeffrey J.↗