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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11

Machine learning of Kondo physics using variational autoencoders and symbolic regression

In this work, we employ variational autoencoders to extract physical insight from a dataset of one-particle Anderson impurity model spectral functions. Autoencoders are trained to find a low-dimensional, latent space representation that faithfully characterizes each element of the training set, as measured by a reconstruction error. Variational autoencoders, a probabilistic generalization of standard autoencoders, further condition the learned latent space to promote highly interpretable features. In our study, we find that the learned latent variables strongly correlate with well known, but nontrivial, parameters that characterize emergent behaviors in the Anderson impurity model. In particular, one latent variable correlates with particle-hole asymmetry, while another is in near one-to-one correspondence with the Kondo temperature, a dynamically generated low-energy scale in the impurity model. Using symbolic regression, we model this variable as a function of the known bare physical input parameters and "rediscover" the nonperturbative formula for the Kondo temperature. The machine learning pipeline we develop suggests a general purpose approach, which opens opportunities to discover new domain knowledge in other physical systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Arbitrary-velocity laser pulses in plasma waveguides

Space-time structured laser pulses feature an intensity peak that can travel at an arbitrary velocity while maintaining a near-constant profile. These pulses can propagate in uniform media, where their frequencies are correlated with continuous transverse wave vectors, or in structured media, such as a waveguide, where their frequencies are correlated with discrete mode numbers. Here, we demonstrate the formation and propagation of arbitrary-velocity laser pulses in a plasma waveguide where the intensity can be orders of magnitude higher than in a solid-state waveguide. The flexibility to control the velocity of the peak intensity in a plasma waveguide enables new configurations for plasma-based sources of radiation and energetic particles, including THz generation, laser wakefield acceleration, and direct laser acceleration.

42 ENGINEERING↗

How Well Can Quantum Embedding Method Predict the Reaction Profiles for Hydrogenation of Small Li Clusters?

Quantum computing leverages the principles of quantum mechanics in novel ways to tackle complex chemistry problems that cannot be accurately addressed using traditional quantum chemistry methods. However, the high computational cost and available number of physical qubits with high fidelity limit its application to small chemical systems. This work employed a quantum-classical framework which features a quantum active space-embedding approach to perform simulations of chemical reactions that require up to 14 qubits. This framework was applied to prototypical example metal hydrogenation reactions: the coupling between hydrogen and Li 2 , Li 3 , and Li 4 clusters. Particular attention was paid to the computation of barriers and reaction energies. The predicted reaction profiles compare well with advanced classical quantum chemistry methods, demonstrating the potential of the quantum embedding algorithm to map out reaction profiles of realistic gas-phase chemical reactions to ascertain qualitative energetic trends. Additionally, the predicted potential energy curves provide a benchmark to compare against both current and future quantum embedding approaches.

36 MATERIALS SCIENCE↗

In Hot Water! The Challenges and Barriers of Decarbonizing Water Heating in Multifamily Buildings: Preprint

Domestic hot water heating is responsible for 32% of the total energy consumption in multifamily buildings and offers a significant decarbonization opportunity. An extensive market assessment was conducted to understand and document key technical and economic barriers to electrification of domestic water heating in multifamily buildings throughout the U.S. Through the program, 77 interviews were conducted to understand key market drivers and technical challenges associated with electrification of water heating systems in both retrofit and new construction scenarios. Interviewees encompassed a wide range of stakeholders in the ecosystem surrounding water heating systems, including suppliers, manufacturers, designers, owners, utilities, and developers. This paper documents key interview takeaways, including an extensive list of market barriers, technical challenges, and sought-after technology attributes that can inform pertinent design criteria for electric water heating research, development, and deployment efforts. Among economics and energy efficiency features, interviewees overwhelmingly alluded to space constraints, cold air exhaust, and lack of clear guidance regarding distributed versus centralized design selections as key challenges associated with mass adoption of electric water heating. Owners and developers seek systems with minimal footprint, which maximize rentable space and profits. Moreover, distributed heat pump solutions should balance ducting costs that mitigate cold exhaust entrainment into conditioned zones. Lastly, the market needs clear guidance regarding the selection of distributed versus central electric hot water systems.

challenges of water heating electrification↗

DMTN-118: Review of Timeseries Features

Rubin Observatory will compute timeseries variability features on lightcurves to aid users in identifying objects of interest, both during realtime Alert Production as well as in the annual Data Releases. The Data Products Definition Document (DPDD; LSE-163) allocates space for pre-computed timeseries features, and a sample set is baselined in LDM-151. However, in the subsequent decade the scientfic community has made a great deal of further progress in this area. This technote reviews the relevant literature, grouping related features where possible; discusses potential concerns and open questions; and proposes a new baseline feature set.

79 ASTRONOMY AND ASTROPHYSICS↗

Entanglement and topology in RG flows across dimensions: caps, bridges and corners

We quantitatively address the following question: for a QFT which is partially compactified, so as to realize an RG flow from a D-dimensional CFT in the UV to a d-dimensional CFT in the IR, how does the entanglement entropy of a small spherical region probing the UV physics evolve as the size of the region grows to increasingly probe IR physics? This entails a generalization of spherical regions to setups without full Lorentz symmetry, and we study the associated entanglement entropies holographically. We find a tight interplay between the topology and geometry of the compact space and the evolution of the entanglement entropy, with universal transitions from ‘cap’ through ‘bridge’ and ‘corner’ phases, whose features reflect the details of the compact space. As concrete examples we discuss twisted compactifications of 4d $\mathcal{N}$ = 4 SYM on T 2 , S 2 and hyperbolic Riemann surfaces.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Design-controlled synthesis of IrO 2 sub-monolayers on Au nanoflowers: marrying plasmonic and electrocatalytic properties

We develop herein plasmonic–catalytic Au–IrO 2 nanostructures with a morphology optimized for efficient light harvesting and catalytic surface area; the nanoparticles have a nanoflower morphology, with closely spaced Au branches all partially covered by an ultrathin (1 nm) IrO 2 shell. This nanoparticle architecture optimizes optical features due to the interactions of closely spaced plasmonic branches forming electromagnetic hot spots, and the ultra-thin IrO 2 layer maximizes efficient use of this expensive catalyst. This concept was evaluated towards the enhancement of the electrocatalytic performances towards the oxygen evolution reaction (OER) as a model transformation. The OER can play a central role in meeting future energy demands but the performance of conventional electrocatalysts in this reaction is limited by the sluggish OER kinetics. We demonstrate an improvement of the OER performance for one of the most active OER catalysts, IrO 2 , by harvesting plasmonic effects from visible light illumination in multimetallic nanoparticles. We find that the OER activity for the Au–IrO 2 nanoflowers can be improved under LSPR excitation, matching best properties reported in the literature. Our simulations and electrocatalytic data demonstrate that the enhancement in OER activities can be attributed to an electronic interaction between Au and IrO 2 and to the activation of Ir–O bonds by LSPR excited hot holes, leading to a change in the reaction mechanism (rate-determinant step) under visible light illumination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lowering and Runtime Support for Fortran’s Multi-Image Parallel Features using LLVM Flang, PRIF, and Caffeine

This paper provides an overview of the multi-image parallel features in Fortran 2023 and their implementation in the LLVM flang compiler and the Caffeine parallel runtime library. The features of interest support a Single-Program, Multiple-Data (SPMD) programming model based on executing multiple “images”, each of which is a program instance. The features also support a Partitioned Global Address Space (PGAS) in the form of “coarray” distributed data structures. The paper discusses the lowering of multi-image features to the Parallel Runtime Interface for Fortran (PRIF) and the implementation of PRIF in the Caffeine parallel runtime library. This paper also provides an early view into the design of a new multi-image dialect of the LLVM Multi-Level Intermediate Representation (MLIR). We describe validation and testing of the resulting software stack, and demonstrate that performance compares favorably to another open-source compiler and runtime library: GNU Compiler Collection (GCC) gfortran and OpenCoarrays, respectively.

Bonachea, Dan↗

Determination of latent dimensionality in international trade flow

Currently, high-dimensional data is ubiquitous in data science, which necessitates the development of techniques to decompose and interpret such multidimensional (aka tensor) datasets. Finding a low dimensional representation of the data, that is, its inherent structure, is one of the approaches that can serve to understand the dynamics of low dimensional latent features hidden in the data. Moreover, decomposition methods with non-negative constraints are shown to extract more insightful factors. Nonnegative RESCAL is one such technique, particularly well suited to analyze self-relational data, such as dynamic networks found in international trade flows. Particularly, non-negative RESCAL computes a low dimensional tensor representation by finding the latent space containing multiple modalities. Furthermore, estimating the dimensionality of this latent space is crucial for extracting meaningful latent features. Here, to determine the dimensionality of the latent space with non-negative RESCAL, we propose a latent dimension determination method which is based on clustering of the solutions of multiple realizations of non-negative RESCAL decompositions. We demonstrate the performance of our model selection method on synthetic data. We then apply our method to decompose a network of international trade flows data from International Monetary Fund and shows that with a correct latent dimension determination, the resulting features are able to capture relevant empirical facts from economic literature.

97 MATHEMATICS AND COMPUTING↗

Landau diagrams in AdS and S-matrices from conformal correlators

Quantum field theories in AdS generate conformal correlation functions on the boundary, and in the limit where AdS is nearly flat one should be able to extract an S-matrix from such correlators. We discuss a particularly simple position-space procedure to do so. It features a direct map from boundary positions to (on-shell) momenta and thereby relates cross ratios to Mandelstam invariants. This recipe succeeds in several examples, includes the momentum-conserving delta functions, and can be shown to imply the two proposals in based on Mellin space and on the OPE data. Interestingly the procedure does not always work: the Landau singularities of a Feynman diagram are shown to be part of larger regions, to be called ‘bad regions’, where the flat-space limit of the Witten diagram diverges. To capture these divergences we introduce the notion of Landau diagrams in AdS. As in flat space, these describe on-shell particles propagating over large distances in a complexified space, with a form of momentum conservation holding at each bulk vertex. As an application we recover the anomalous threshold of the four-point triangle diagram at the boundary of a bad region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Constraints and variation in food web link-species space

Predicting food web structure in future climates is a pressing goal of ecology. These predictions may be impossible without a solid understanding of the factors that structure current food webs. Here, the most fundamental aspect of food web structure—the relationship between the number of links and species—is still poorly understood. Some species interactions may be physically or physiologically ‘forbidden'—like consumption by non-consumer species—with possible consequences for food web structure. We show that accounting for these ‘forbidden interactions' constrains the feasible link-species space, in tight agreement with empirical data. Rather than following one particular scaling relationship, food webs are distributed throughout this space according to shared biotic and abiotic features. Our study provides new insights into the long-standing question of which factors determine this fundamental aspect of food web structure.

59 BASIC BIOLOGICAL SCIENCES↗

Detailed characterization of a five-dimensional phase space distribution

We image the five-dimensional phase space distribution of a hadron beam in unprecedented detail. The resolution and dynamic range of the measurement are sufficient to resolve sharp, high-dimensional features in low-density regions of phase space. We develop several visualization techniques, including non-planar slicing, to facilitate the identification and analysis of such features. We use these techniques to examine the transverse dependence of longitudinal hollowing and the longitudinal dependence of transverse hollowing in the distribution. Our results strengthen the claim that low-dimensional projections do not adequately characterize high-dimensional phase space distributions.

Hoover, Austin↗

Co-Design of Free-Space Metasurface Optical Neuromorphic Classifiers for High Performance

Classification of features in a scene typically requires conversion of the incoming photonic field into the electronic domain. Recently, an alternative approach has emerged whereby passive structured materials can perform classification tasks by directly using free-space propagation and diffraction of light. In this manuscript, we present a theoretical and computational study of such systems and establish the basic features that govern their performance. We show that system architecture, material structure, and input light field are intertwined and need to be co-designed to maximize classification accuracy. Our simulations show that a single layer metasurface can achieve classification accuracy better than conventional linear classifiers, with an order of magnitude fewer diffractive features than previously reported. For a wavelength λ, single layer metasurfaces of size 100λ × 100λ with an aperture density λ –2 achieve ~96% testing accuracy on the MNIST data set, for an optimized distance ~100λ to the output plane. This is enabled by an intrinsic nonlinearity in photodetection, despite the use of linear optical metamaterials. Furthermore, we find that once the system is optimized, the number of diffractive features is the main determinant of classification performance. The slow asymptotic scaling with the number of apertures suggests a reason why such systems may benefit from multiple layer designs. Finally, we show a trade-off between the number of apertures and fabrication noise.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Labels as a feature: Network homophily for systematically annotating human GPCR drug-target interactions

Machine learning has revolutionized drug discovery by enabling the exploration of vast, uncharted chemical spaces essential for discovering novel patentable drugs. Despite the critical role of human G protein-coupled receptors in FDA-approved drugs, exhaustive in-distribution drug-target interaction testing across all pairs of human G protein-coupled receptors and known drugs is rare due to significant economic and technical challenges. This often leaves off-target effects unexplored, which poses a considerable risk to drug safety. In contrast to the traditional focus on out-of-distribution exploration (drug discovery), we introduce a neighborhood-to-prediction model termed Chemical Space Neural Networks that leverages network homophily and training-free graph neural networks with labels as features. We show that Chemical Space Neural Networks’ ability to make accurate predictions strongly correlates with network homophily. Thus, labels as features strongly increase a machine learning model’s capacity to enhance in-distribution prediction accuracy, which we show by integrating labeled data during inference. We validate these advancements in a high-throughput yeast biosensing system (3773 drug-target interactions, 539 compounds, 7 human G protein-coupled receptors) to discover novel drug-target interactions for FDA-approved drugs and to expand the general understanding of how to build reliable predictors to guide experimental verification.

Hansson, Frederik G↗

Endogenic and Exogenic Contributions to Visible-wavelength Spectra of Europa’s Trailing Hemisphere

The composition of Europa’s trailing hemisphere reflects the combined influences of endogenous geologic resurfacing and exogenous sulfur radiolysis. Using spatially resolved visible-wavelength spectra of Europa obtained with the Hubble Space Telescope, we map multiple spectral features across the trailing hemisphere and compare their geographies with the distributions of large-scale geology, magnetospheric bombardment, and surface color. Based on such comparisons, we interpret some aspects of our spectra as indicative of purely exogenous sulfur radiolysis products and other aspects as indicative of radiolysis products formed from a mixture of endogenous material and magnetospheric sulfur. The spatial distributions of two of the absorptions seen in our spectra—a widespread downturn toward the near-UV and a distinct feature at 530 nm—appear consistent with sulfur allotropes previously suggested from ground-based spectrophotometry. However, the geographies of two additional features—an absorption feature at 360 nm and the spectral slope at red wavelengths—are more consistent with endogenous material that has been altered by sulfur radiolysis. We suggest irradiated sulfate salts as potential candidates for this material, but we are unable to identify particular species with the available data.

79 ASTRONOMY AND ASTROPHYSICS↗

On rational points in CFT moduli spaces

Motivated by the search for rational points in moduli spaces of two-dimensional conformal field theories, we investigate how points with enhanced symmetry algebras are distributed there. We first study the bosonic sigma-model with S 1 target space in detail and uncover hitherto unknown features. We find for instance that the vanishing of the twist gap, though true for the S 1 example, does not automatically follow from enhanced symmetry points being dense in the moduli space. We then explore the supersymmetric sigma-model on K3 by perturbing away from the torus orbifold locus. Though we do not reach a definite conclusion on the distribution of enhanced symmetry points in the K3 moduli space, we make several observations on how chiral currents can emerge and disappear under conformal perturbation theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Framework for idealized climate simulations with spatiotemporal stochastic clouds and planetary-scale circulations

In climate predictions, clouds are the leading source of uncertainty. This is partly because, to simulate the fluid dynamics of climate over the entire globe, a large grid spacing must be used, so clouds are a subgrid-scale parametrization rather than a resolved feature. Here, a framework is investigated with finer grid spacing of O(1) or O(10)km so that some clouds are not subgrid-scale; instead, clouds evolve on the numerical grid. This cloud evolution is achieved using stochastic modeling. Hence, the framework is idealized in the sense that the full fluid dynamics of cloud circulations is still not resolved, and simplified vertical structures are used. Nevertheless, the fluid dynamics model includes evolving clouds that interactively adjust in size, shape, lifetime, and regional coverage. In addition, different cloud types are included with different roles in the climate system, including deep convective clouds and also boundary-layer clouds such as shallow cumulus and stratocumulus clouds. Other basic aspects of the idealized climate system are planetary-scale circulations (e.g., Walker circulation) and radiation. With these ingredients (evolving clouds, planetary-scale circulations, and radiation), the framework has the potential for idealized investigations of climate change with interactive cloud–radiative feedback of individual clouds. Here, the formulation of the model equations is presented, and numerical simulations are shown to illustrate the model dynamics and climate change.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗