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DOE OSTI2026

Attention-based explainability for structure–property relationships

Machine learning methods are emerging as a universal paradigm for constructing correlative structure–property relationships in materials science based on multimodal characterization. However, this necessitates the development of methods for the physical interpretability of the resulting correlative models. Here, we demonstrate the potential of attention-based neural networks for revealing structure–property relationships and the underlying physical mechanisms, using the ferroelectric properties of PbTiO3 thin films as a case study. Through the analysis of attention scores, we disentangle the influence of distinct domain patterns on the polarization switching process. The attention-based Transformer model is explored both as a direct interpretability tool and as a surrogate for explaining representations learned via unsupervised machine learning, enabling the identification of physically grounded correlations. We compare attention-derived interpretability scores with classical SHapley Additive exPlanations analysis and show that, in contrast to applications in natural language processing, attention mechanisms in materials science exhibit high efficiency in highlighting meaningful structural features.

Slautin, Boris [Independent Researcher]↗

DOE OSTI2025

Mechanistic Multiscale Uncertainty Propagation in Support of Accelerated Fuel Qualification

Taking a nuclear fuel concept through the research, development, and qualification stages has historically taken on the order of 20 to 25 years because of extensive irradiation tests required for a variety of conditions. The concept of accelerated fuel qualification (AFQ) has been proposed to increase the innovation pace for nuclear fuels. The goal of AFQ is not to replace the traditional qualification approach but rather to reduce the total number of experiments required to ensure approval from the regulatory authority. Of the many AFQ approaches being explored, advanced modeling—and, in particular, mechanistic modeling—is in a uniquely cross-cutting position to reduce the number of required integral tests through the inclusion of separate-effects testing, while helping to extrapolate reactor performance during rare events. We make the case that propagation of uncertainty through various computational length scales helps contextualize mechanistic modeling. We will utilize UO 2 fission gas diffusion predictions from the atomistically informed cluster dynamics code Centipede to inform fuel performance rodlet simulations using the BISON finite element code as the metric for showing how multiscale mechanistic uncertainty quantification can help reduce uncertainty in fuel performance. In conclusion, by quantifying uncertainty and its reduction through multiscale modeling, the qualification process may be accelerated through the reduction of costly irradiation experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Plasma-catalyst modeling for materials selection: challenges and opportunities in nitrogen oxidation

Reliable kinetic models are essential to rationalize observations and to guide the selection of appropriate plasma-catalyst combinations. Kinetic models coupling plasma- and heterogeneous-catalytic-chemistries, however, are primitive. Here, we combine reduced plasma chemistries and density functional theory parameterized surface reactions to model NO formation from N2 oxidation, an alternative nitrogen fixation process. We first show plasma excited species can enhance turnover frequencies of both Pt and Au. The enhancing potential is a function of plasma species and their densities. We then compare NO production between plasma/Pt and plasma/Au with an integral reactor model and explore the dependence of NO production as a function of plasma conditions, reactor configurations and chemical compositions. Plasma/Pt generates more NO than plasma/Au under most thermal and plasma parametric conditions. Plasma/Au outperforms plasma/Pt under high plasma excitations at low temperatures. Furthermore, these results highlight that selection of plasma-catalyst combinations should consider the properties of plasmas, materials and the coupling of the two.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Signatures of self-interacting dark matter on cluster density profile and subhalo distributions

Non-gravitational interactions between dark matter particles with strong scattering, but relatively small annihilation and dissipation, has been proposed to match various observables on cluster and group scales. In this paper, we present the results from large cosmological simulations which include the effects of different self-interaction scenarios. In particular we explore a model with the differential cross section that can depend on both the relative velocity of the interacting particles and the angle of scattering. We focus on how quantities, such as the stacked density profiles, subhalo counts and the splashback radius change as a function of different forms of self-interaction. We find that self-interactions not only affect the central region of the cluster, the effect well known from previous studies, but also significantly alter the distribution of subhalos and the density of particles out to the splashback radius. Therefore, our results suggest that current weak lensing data can already put constraints on the self-interaction cross-section that are only slightly weaker than the Bullet Cluster constraints (σ/m ≲ 2 cm 2 /g), and future lensing surveys should be able to tighten them even further making halo profiles on cluster scales a competitive probe for DM physics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Supermassive primordial black holes from inflation

There is controversy surrounding the origin and evolution of our universe's largest supermassive black holes (SMBHs). In this study, we consider the possibility that some of these black holes formed from the direct collapse of primordial density perturbations. Since the mass of a primordial black hole is limited by the size of the cosmological horizon at the time of collapse, these SMBHs must form rather late, and are naively in conflict with constraints from CMB spectral distortions. These limits can be avoided, however, if the distribution of primordial curvature perturbations is highly non-Gaussian. After quantifying the departure from Gaussianity needed to evade these bounds, we explore a model of multi-field inflation — a non-minimal, self-interacting curvaton model — which has all the necessary ingredients to yield such dramatic non-Gaussianities. We leave the detailed model building and numerics to a future study, however, as our goal is to highlight the challenges associated with forming SMBHs from direct collapse and to identify features that a successful model would need to have. This study is particularly timely in light of recent observations of high-redshift massive galaxy candidates by the James Webb Space Telescope as well as evidence from the NANOGrav experiment for a stochastic gravitational wave background consistent with SMBH mergers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

A storyline analysis of Hurricane Irma’s precipitation under various levels of climate warming

Abstract Understanding how extreme weather, such as tropical cyclones, will change with future climate warming is an interesting computational challenge. Here, the hindcast approach is used to create different storylines of a particular tropical cyclone, Hurricane Irma (2017). Using the community atmosphere model, we explore how Irma’s precipitation would change under various levels of climate warming. Analysis is focused on a 48 h period where the simulated hurricane tracks reasonably represent Irma’s observed track. Under future scenarios of 2 K, 3 K, and 4 K global average surface temperature increase above pre-industrial levels, the mean 3-hourly rainfall rates in the simulated storms increase by 3–7% K −1 compared to present. This change increases in magnitude for the 95th and 99th percentile 3-hourly rates, which intensify by 10–13% K −1 and 17–21% K −1 , respectively. Over Florida, the simulated mean rainfall accumulations increase by 16–26% K −1 , with local maxima increasing by 18–43% K −1 . All percent changes increase monotonically with warming level.

Environmental Sciences & Ecology↗

DOE OSTI2022

Quantum error mitigation by hidden inverses protocol in superconducting quantum devices

We present a method to improve the convergence of variational algorithms based on hidden inverses (HIs) to mitigate coherent errors. In the context of error mitigation, this means replacing the hardware implementation of certain Hermitian gates with their inverses. Doing so results in noise cancellation and a more resilient quantum circuit. This approach improves performance in a variety of two-qubit error models where the noise operator also inverts with the gate inversion. We apply the mitigation scheme on superconducting quantum processors running the variational quantum eigensolver (VQE) algorithm to find the H 2 ground-state energy. When implemented on superconducting hardware we find that the mitigation scheme effectively reduces the energy fluctuations in the parameter learning path in VQE, reducing the number of iterations for a converged value. We also provide a detailed numerical simulation of VQE performance under different noise models and explore how HIs and randomized compiling affect the underlying loss landscape of the learning problem. These simulations help explain our experimental hardware outcomes, helping to connect lower-level gate performance to application-specific behavior in contrast to metrics like fidelity which often do not provide an intuitive insight into observed high level performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Reinforcement learning pulses for transmon qubit entangling gates

The utility of a quantum computer is highly dependent on the ability to reliably perform accurate quantum logic operations. For finding optimal control solutions, it is of particular interest to explore model-free approaches, since their quality is not constrained by the limited accuracy of theoretical models for the quantum processor—in contrast to many established gate implementation strategies. In this work, we utilize a continuous control reinforcement learning algorithm to design entangling two-qubit gates for superconducting qubits; specifically, our agent constructs cross-resonance and CNOT gates without any prior information about the physical system. Using a simulated environment of fixed-frequency fixed-coupling transmon qubits, we demonstrate the capability to generate novel pulse sequences that outperform the standard cross-resonance gates in both fidelity and gate duration, while maintaining a comparable susceptibility to stochastic unitary noise. We further showcase an augmentation in training and input information that allows our agent to adapt its pulse design abilities to drifting hardware characteristics, importantly, with little to no additional optimization. Our results exhibit clearly the advantages of unbiased adaptive-feedback learning-based optimization methods for transmon gate design.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

The relation between optical and γ-ray emission in BL Lac sources

ABSTRACT The relativistic jets produced by some Active Galactic Nuclei (AGNs) are among the most efficient persistent sources of non-thermal radiation and represent an ideal laboratory for studying high-energy interactions. In particular, when the relativistic jet propagates along the observer’s line of sight, the beaming effect produces dominant signatures in the observed spectral energy distribution (SED), from the radio domain up to the highest energies, with the further possibility of resulting in radiation-particle multimessenger associations. In this work, we investigate the relationships between the emission of γ rays and the optical spectra of a sample of AGN, selected from BL Lac sources detected by the Fermi Large Area Telescope (Fermi-LAT). We find that there is a close relationship between the optical and γ-ray spectral indices. Despite all the limitations due to the non-simultaneity of the data, this observation strongly supports a substantial role of Synchrotron-Self Compton (SSC) radiation in a single zone leptonic scenario for most sources. This result simplifies the application of theoretical models to explore the physical parameters of the jets in this type of sources.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Assessing the impact of uniform rotation on the structure of neutron stars

Driven by recent laboratory experiments and astronomical observations, significant advances have deepened our understanding of neutron-star physics. NICER's Pulse Profile Modeling has refined our knowledge of neutron star masses and radii, while gravitational-wave detections have revealed key insights into the structure of neutron stars. Particularly relevant is the extraction of the tidal deformability by the LIGO-Virgo collaboration and the most recent determination of stellar radii by NICER, both suggesting a relatively soft equation of state (EOS) at intermediate densities. Additionally, measurements from the PREX collaboration and from pulsar timing suggest instead that the EOS is stiff in the vicinity of saturation density and at the highest densities accessible to date. But how stiff can the EOS be at these very high densities? Recent events featuring compact objects near the “lower mass gap” have raised questions about the existence of very massive neutron stars. Motivated by this finding and in light of new refinements to theoretical models, we explore the possibility that these massive objects may indeed be rapidly rotating neutron stars. Here, we explore how rotation affects both the maximum neutron star mass and their associated radii, and discuss the implications they may have on the equation of state.

Equations of state of nuclear matter↗

DOE OSTI2023

Superconducting diode effect in quasi-one-dimensional systems

The recent observations of the superconducting diode effect pose the challenge to fully understand the necessary ingredients for nonreciprocal phenomena in superconductors. In this theoretical work, we focus on the nonreciprocity of the critical current in a quasi-one-dimensional superconductor. We define the critical current as the value of the supercurrent at which the quasiparticle excitation gap closes (depairing). Once the critical current is exceeded, the quasiparticles can exchange energy with the superconducting condensate, giving rise to dissipation. Our minimal model can be microscopically derived as a low-energy limit of a Rashba spin-orbit coupled superconductor in a Zeeman field. Within the proposed model, we explore the nature of the nonreciprocal effects of the critical current both analytically and numerically. Further, our results quantify how system parameters such as spin-orbit coupling and quantum confinement affect the strength of the superconducting diode effect. Our theory provides a complementary description to Ginzburg-Landau theories of the effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Gluon distributions and their applications to Ioffe-time distributions

We investigate unpolarized and polarized gluon distributions and their applications to the Ioffe-time distributions, which are related to lattice QCD calculations of parton distribution functions. Guided by the counting rules based on the perturbative QCD at large momentum fraction x and the color coherence of gluon couplings at small x, we parametrize gluon distributions in the helicity basis. By fitting the unpolarized gluon distribution, the inferred polarized gluon distribution from our parametrization agrees with the one from global analysis. A simultaneous fit to both unpolarized and polarized gluon distributions is also performed to explore the model uncertainty. The agreement with the global analysis supports the (1 - x) power suppression of the helicity-antialigned distribution relative to the helicity-aligned distribution. The corresponding Ioffe-time distributions and their asymptotic expansions are calculated from the gluon distributions. Our results of the Ioffe-time distributions can provide guidance to the extrapolation of lattice QCD data to the region lacking precise gluonic matrix elements. Therefore, they can help regulate the ill-posed inverse problem associated with extracting the gluon distributions from discrete data from first-principle calculations, which are available in a limited range of the nucleon momentum and the spatial separation between the gluonic currents. Given various limitations in obtaining lattice QCD data at large Ioffe time, phenomenological approaches can provide important complementary information to extract the gluon distributions in the entire momentum fraction region, especially at small x. The possibility of investigating higher-twist effects and other systematic uncertainties in the contemporary first-principle calculations of parton distributions from phenomenologically well-determined Ioffe-time distributions in the large Ioffe-time region is also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Accurate relativistic observables from postprocessing light cone catalogs

We introduce and study a new scheme to construct relativistic observables from postprocessing light cone data. This construction is based on a novel approach, LC-metric, which takes general light cone or snapshot output generated by arbitrary N-body simulations or emulations and solves the linearized Einstein equations to determine the spacetime metric on the light cone. We find that this scheme is able to determine the metric to high precision, and subsequently generate accurate mock cosmological observations sensitive to effects such as post-Born lensing and nonlinear integrated Sachs-Wolfe contributions. By comparing to conventional methods in quantifying those general relativistic effects, we show that this scheme is able to accurately construct the lensing convergence signal. We also find that the accuracy of this method in quantifying the integrated Sachs-Wolfe effects in the highly nonlinear regime outperforms conventional methods by an order of magnitude. Furthermore, this scheme opens a new path for exploring and modeling higher-order and nonlinear general relativistic contributions to cosmological observables, including mock observations of gravitational lensing and the moving lens and Rees-Sciama effects.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Mirror dark sector solution of the Hubble tension with time-varying fine-structure constant

Here we explore a model introduced by Cyr-Racine et al. that resolves the Hubble tension by invoking a “mirror world” dark sector with energy density a fixed fraction of the “ordinary” sector of Λ+ cold dark matter. Although it reconciles cosmic microwave background and large-scale structure observations with local measurements of the Hubble constant, H 0 , the model requires a value of the primordial helium mass fraction, Y p = 0.170 ± 0.025, that is discrepant with observations and with the predictions of big bang nucleosynthesis. We consider a variant of the model with standard helium mass fraction but with the value of the electromagnetic fine-structure constant, α, slightly different during photon decoupling from its present value. If α at that epoch is lower than its current value by Δα ≃ -2 x 10 -5 , then we can achieve the same Hubble tension resolution as in the work by Cyr-Racine et al. but with consistent helium abundance. As an example of such time evolution of α, we consider a toy model of an ultralight scalar field, with mass m < 4 x 10 -29 eV, coupled to electromagnetism, which evolves after photon decoupling at redshift z ≃ 10 3 , and that with appropriate coupling appears to be consistent with late-time constraints on α variation and the weak equivalence principle.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Simulating Dynamical Phases of Chiral p + i p Superconductors with a Trapped ion Magnet

Two-dimensional p + ip superconductors and superfluids are systems that feature chiral behavior emerging from the Cooper pairing of electrons or neutral fermionic atoms with nonzero angular momentum. Their realization has been a longstanding goal because they offer great potential utility for quantum computation and memory. However, they have so far eluded experimental observation both in solid-state systems as well as in ultracold quantum gases. Here, we propose to leverage the tremendous control offered by rotating two-dimensional trapped-ion crystals in a Penning trap to simulate the dynamical phases of two-dimensional p + ip superfluids. This is accomplished by mapping the presence or absence of a Cooper pair into an effective spin-1/2 system encoded in the ions’ electronic levels. We show how to infer the topological properties of the dynamical phases, and discuss the role of beyond mean-field corrections. More broadly, our work opens the door to use trapped-ion systems to explore exotic models of topological superconductivity and also paves the way to generate and manipulate skyrmionic spin textures in these platforms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Quantum Computing for High-Energy Physics: State of the Art and Challenges

Quantum computers offer an intriguing path for a paradigmatic change of computing in the natural sciences and beyond, with the potential for achieving a so-called quantum advantage—namely, a significant (in some cases exponential) speedup of numerical simulations. The rapid development of hardware devices with various realizations of qubits enables the execution of small-scale but representative applications on quantum computers. In particular, the high-energy physics community plays a pivotal role in accessing the power of quantum computing, since the field is a driving source for challenging computational problems. This concerns, on the theoretical side, the exploration of models that are very hard or even impossible to address with classical techniques and, on the experimental side, the enormous data challenge of newly emerging experiments, such as the upgrade of the Large Hadron Collider. In this Roadmap paper, led by CERN, DESY, and IBM, we provide the status of high-energy physics quantum computations and give examples of theoretical and experimental target benchmark applications, which can be addressed in the near future. Having in mind hardware with about 100 qubits capable of executing several thousand two-qubit gates, where possible, we also provide resource estimates for the examples given using error-mitigated quantum computing. The ultimate declared goal of this task force is therefore to trigger further research in the high-energy physics community to develop interesting use cases for demonstrations on near-term quantum computers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Exploring Capability of Multimodal Foundation Model for Image-based Fault Detection of Photovoltaic Modules

Multimodal Foundation Model (MFM), like ChatGPT and Gemini, have emerged as powerful tools for their exceptional natural language processing capabilities and their emerging potential in image analysis. This paper investigates the application of MFMs for photovoltaic (PV) fault detection through image analysis, focusing on ChatGPT 4.0 and Gemini 1.5 Pro. Three types of PV images and the corresponding common PV faults are detected: bird droppings using visible images, cell cracks via electroluminescence (EL) images, and hotspots using infrared (IR) images. Among the two models, Gemini 1.5 Pro demonstrated superior performance, achieving near-perfect results with an average F1 score of 0.97, consistently outperforming ChatGPT 4.0 in accuracy and reliability. Unlike traditional machine learning (ML) models, MFMs can operate in a zero shot manner that does not require additional training by the user, and the input images are not limited by size, angle, scope, or PV technology. The strong adaptability and user-friendliness make MFM a promising tool for analyzing PV images and advancing health monitoring for PV modules.

Li, Baojie↗

DOE OSTI2025

Synthesis of inter‐lanthanide sesquioxides LnLn'O 3 by polymeric steric entrapment

Lanthanide oxides are well known in the fields of optical, electronic, and magnetic materials. Even so, there are many application spaces yet to be explored. Previous modeling of inter-lanthanide sesquioxides, in which the compound contains two lanthanide cations, predicts the lowest level energy structure as a function of chemistry, which this work seeks to verify. Three materials of interest, ErLuO 3 , LaLuO 3 , and SmLuO 3 , were synthesized for the first time by the polymeric steric entrapment (PSE) method. X-ray diffraction confirms the stable state predictions of ErLuO 3 and SmLuO 3 forming a bixbyite type structure and LaLuO 3 forming a perovskite type structure. This work demonstrates PSE as a viable and reliable route toward the synthesis of these unique materials.

36 MATERIALS SCIENCE↗