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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 235 records · Page 13

NuGraph2 with context-aware inputs: physics-inspired improvements in semantic segmentation

Graph neural networks have recently shown strong promise for event reconstruction tasks in Liquid Argon Time Projection Chambers, yet their performance remains limited for underrepresented classes of particles, such as Michel electrons. In this work, we investigate physics-informed strategies to improve semantic segmentation within the NuGraph2 architecture. We explore three complementary approaches: (i) enriching the input representation with context-aware features derived from detector geometry and track continuity, (ii) introducing auxiliary decoders to capture class-level correlations, and (iii) incorporating energy-based regularization terms motivated by Michel electron energy distributions. Experiments on MicroBooNE public datasets show that physics-inspired feature augmentation yields the largest gains, particularly boosting Michel electron precision and recall by disentangling overlapping latent space regions. In contrast, auxiliary decoders and energy-regularization terms provided limited improvements, partly due to the hit-level nature of NuGraph2, which lacks explicit particle- or event-level representations. Our findings highlight that embedding physics context directly into node-level inputs is more effective than imposing task-specific auxiliary losses, and suggest that future hierarchical architectures such as NuGraph3, with explicit particle- and event-level reasoning, will provide a more natural setting for advanced decoders and physics-based regularization. The code for this work is publicly available on Github at https://github.com/vitorgrizzi/nugraph_phys/tree/main_phys.

Other Experiments↗

Best of both worlds: Enforcing detailed balance in machine learning models of transition rates

The slow microstructural evolution of materials often plays a key role in determining material properties. When the unit steps of the evolution process are slow, direct simulation approaches such as molecular dynamics become prohibitive and Kinetic Monte-Carlo (kMC) algorithms, where the state-to-state evolution of the system is represented in terms of a continuous-time Markov chain, are instead frequently relied upon to efficiently predict long-time evolution. The accuracy of kMC simulations however relies on the complete and accurate knowledge of reaction pathways and corresponding kinetics. This requirement becomes extremely stringent in complex systems such as concentrated alloys where the astronomical number of local atomic configurations makes the a priori tabulation of all possible transitions impractical. Machine learning models of transition kinetics have been used to mitigate this problem by enabling the efficient on-the-fly prediction of kinetic parameters. While conventional KMC methods based on transition state theory naturally yield reversible dynamics that exactly obey the detailed balance criterion, providing strong guarantees on the properties of the stationary distribution, many recently-proposed ML-based approaches to barrier predictions provide no such guarantees. In this study, we derive conditions under which physics-informed ML architectures exactly enforce the detailed balance condition by construction, even when relying on non-extensive descriptions of states in terms of local environments around mobile defects. In conclusion, using the diffusion of a vacancy in a concentrated alloy as an example, we show that such ML architectures also exhibit superior performance in terms of prediction accuracy, demonstrating that the imposition of physical constraints can facilitate the accurate learning of barriers at no increase in computational cost.

36 MATERIALS SCIENCE↗

Structure-aware Initialization via Numerical Continuation and Informed Priors

Scientific machine learning (SciML) often operates in ill-conditioned, weakly identifiable regimes due to limited data or indirect observations. In such settings, optimization and inference are highly sensitive to the starting point, making initialization--often under-reported--a consequential degree of freedom. Random initialization is not a neutral default as it induces an implicit prior over candidate solutions and can systematically bias the result, producing large run-to-run variability. Here, we formalize this view by treating initialization as a hidden confounder in SciML and develop a unifying theory for structure-aware initialization via numerical continuation, constructing warm starts from related problem instances. Across representative tasks, including physics-informed neural networks, maximum likelihood estimation, and variational inference, warm starts have been shown to consistently reduce optimization effort and improve reliability.

Data integrity↗

Polarized dipole scattering amplitudes meet the valence quark model

The recently revised small- x helicity evolution [], resumming the double-logarithmic factor, α s ln 2 ( 1 / x ) , allows for the study of helicity distributions of quarks and gluons at small Bjorken x , corresponding to high center-of-mass energy. In this work, we calculate the moderate- x initial conditions in the regime, α s ln 2 ( 1 / x ) ∼ 1 , for the small- x helicity evolution using a light-front valence quark model of the proton, which provides additional physical information about the target. The perturbative emission and absorption of a gluon by the valence quarks are also included. The results, given in Eqs. (35), provide a new set of initial conditions with a significantly reduced number of free parameters than conventional models []. Consequently, the predictive power of small- x helicity evolution is expected to improve once the initial conditions from this work are incorporated. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Semi-Analytic Forecasts for JWST– V. AGN Luminosity Functions and Helium Reionization at z= 2–7

Active galactic nuclei (AGN) forming in the early universe are thought to be the pri-mary source of hard ionizing photons contributing to the reionization of intergalactic helium. However, the number density and spectral properties of high-redshift AGN remain largely unconstrained. In this work, we make use of physically-informed mod-els calibrated with a wide variety of available observations to provide estimates for the role of AGN throughout the Epoch of Reionization. We present AGN luminosity functions in various bands between z= 2 to 7 predicted by the well-established Santa Cruz semi-analytic model, which includes modelling of black hole accretion and AGN feedback. We then combine the predicted AGN populations with a physical spectral model for self-consistent estimates of ionizing photon production rates, which depend on the mass and accretion rate of the accreting supermassive black hole. We then couple the predicted comoving ionizing emissivity with an analytic model to compute the subsequent reionization history of intergalactic helium and hydrogen. This work demonstrates the potential of coupling physically motivated analytic or semi-analytic techniques to capture multi-scale physical processes across a vast range of scales (here, from AGN accretion disks to cosmological scales). Our physical model predicts an in-trinsic ionizing photon budget well above many of the estimates in the literature, meaning that helium reionization can comfortably be accomplished even with a rel-atively low escape fraction. We also make predictions for the AGN populations that are expected to be detected in future James Webb Space Telescope surveys

L Y Aaron Yung↗

From Ensemble Climate to Ensemble Impacts

Many climate-risk tools rely on ensemble mean projections or endpoint climate snapshots to characterize future hazards. Although convenient for communication, these representations remove the statistical, temporal, and physical information that real infrastructure systems respond to. Infrastructure degradation and failure arise from extremes, sequences, cumulative stress, compound hazards, and nonlinear fragility relationships, none of which survive ensemble averaging or temporal compression. Power-system failure statistics and cascading failure models further show that infrastructure risk is dominated by tail events and path-dependent dynamics rather than by mean conditions. This paper demonstrates why ensemble mean or endpoint-only climate representations are mathematically and physically inconsistent with engineering-grade risk analysis. We outline a model-resolved, time-series-based workflow that preserves extremes, variability, and sequencing by propagating each climate-model realization independently through hazard formation, exposure, fragility, and cascading failure mechanisms. Taking the ensemble of impacts—rather than the ensemble of climate—provides a defensible, physically coherent foundation for infrastructure resilience planning, regulatory compliance, and long-term investment decisions.

54 - ENVIRONMENTAL SCIENCES/GLOBAL CLIMATE CHANGE ↗

Multioutput Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data

Time-resolved scanning probe microscopy methods, like time-resolved electrostatic force microscopy (trEFM), enable imaging of dynamic processes ranging from ion motion in batteries to electronic dynamics in microstructured thin film semiconductors for solar cells. Reconstructing the underlying physical dynamics from these techniques can be challenging due to the interplay of cantilever physics with the actual transient kinetics of interest in the resulting signal. Previously, quantitative trEFM used empirical calibration of the cantilever or feed-forward neural networks trained on simulated data to extract the physical dynamics of interest. Both these approaches are limited by interpreting the underlying signal as a single exponential function, which serves as an approximation but does not adequately reflect many realistic systems. Here, we present a multi-branched, multi-output convolutional neural network (CNN) that uses the trEFM signal in addition to the physical cantilever parameters as input. The trained CNN accurately extracts parameters describing both single-exponential and bi-exponential underlying functions, and more accurately reconstructs real experimental data in the presence of noise. This article demonstrates an application of physics-informed machine learning to complex signal processing tasks, enabling more efficient and accurate analysis of trEFM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Physical Retrievals of Over-Ocean Rain Rate from Multichannel Microwave Imagery: Theoretical Characteristics of Normalized Polarization and Scattering Indices - Part 1

Microwave rain rate retrieval algorithms have most often been formulated in terms of the raw brightness temperatures observed by one or more channels of a satellite radiometer. Taken individually, single-channel brightness temperatures generally represent a near-arbitrary combination of positive contributions due to liquid water emission and negative contributions due to scattering by ice and/or visibility of the radiometrically cold ocean surface. Unfortunately, for a given rain rate, emission by liquid water below the freezing level and scattering by ice particles above the freezing level are rather loosely coupled in both a physical and statistical sense. Furthermore, microwave brightness temperatures may vary significantly (approx. 30-70 K) in response to geophysical parameters other than liquid water and precipitation. Because of these complications, physical algorithms which attempt to directly invert observed brightness temperatures have typically relied on the iterative adjustment of detailed micro-physical profiles or cloud models, guided by explicit forward microwave radiative transfer calculations. In support of an effort to develop a significantly simpler and more efficient inversion-type rain rate algorithm, the physical information content of two linear transformations of single-frequency, dual-polarization brightness temperatures is studied: the normalized polarization difference P of Petty and Katsaros (1990, 1992), which is intended as a measure of footprint-averaged rain cloud transmittance for a given frequency; and a scattering index S (similar to the polarization corrected temperature of Spencer et al.,1989) which is sensitive almost exclusively to ice. A reverse Monte Carlo radiative transfer model is used to elucidate the qualitative response of these physically distinct single-frequency indices to idealized 3-dimensional rain clouds and to demonstrate their advantages over raw brightness temperatures both as stand-alone indices of precipitation activity and as primary variables in physical, multichannel rain rate retrieval schemes. As a byproduct of the present analysis, it is shown that conventional plane-parallel analyses of the well-known foot-print-filling problem for emission-based algorithms may in some cases give seriously misleading results.

Petty, G. W.↗

EFIT‐AI: Machine Learning and Artificial Intelligence Assisted Equilibrium Reconstruction for Tokamak Experiments and Burning Plasmas (Final Report)

The EFIT-AI project is creating a modern advanced equilibrium reconstruction code suitable for tokamak experiments of burning plasmas. EFIT [1,2] was the first and is the most extensively used equilibrium reconstruction code in the world. This project builds on the production-level experience and adds key elements as follows. 1. A Model Order Reduction (MOR) version of the two-dimensional (2D) Grad-Shafranov equation solver (EFIT-MORNN) using physics-informed neural networks. 2. Improved optimization and data analysis capabilities using a Bayesian framework enhanced with machine learning. 3. A MOR version of the three-dimensional (3D) perturbed equilibrium reconstruction tool.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Optimization techniques in self-similar compressible flow

We investigate the one-dimensional (1D) inviscid compressible flow equations for an ideal gas through the lens of optimization techniques. It is the case that, to our knowledge, optimization analysis applied to the so-called “linear velocity” solutions of the Euler compressible flow equations has not been previously conducted. Through both gradient-based and variational techniques, new variants of well-studied flow scenarios, i.e., self-similar, 1D, linear velocity solution class to idealized inviscid compressible flow equations, are determined, as encoded in both the kinematic and thermodynamic properties of this self-similar solution class. With the kinematics of the said solutions being driven by a self-similar “scale radius” and the thermodynamics being driven separately through the appearance of an arbitrary function, a myriad of new solution classes is possible. Acting as a guide to more realistic physical circumstances as well as discovery, it is the hope that the presented cases serve as the framework for future investigations into the intersection of self-similarity and optimization techniques. Fields of study that may find this work to be of interest include aerodynamic design, flow control, inertial confinement fusion, physics-informed neural networks, and other related areas of interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A study of meteor spectroscopy and physics from earth-orbit: A preliminary survey into ultraviolet meteor spectra

Preliminary data required to extrapolate available meteor physics information (obtained in the photographic, visual and near ultraviolet spectral regions) into the middle and far ultraviolet are presented. Wavelength tables, telluric attenuation factors, meteor rates, and telluric airglow data are summarized in the context of near-earth observation vehicle parameters using moderate to low spectral resolution instrumentation. Considerable attenuation is given to the problem of meteor excitation temperatures since these are required to predict the strength of UV features. Relative line intensities are computed for an assumed chondritic composition. Features of greatest predicted intensities, the major problems in meteor physics, detectability of UV meteor events, complications of spacecraft motion, and UV instrumentation options are summarized.

Meisel, D. D.↗

Voltage Calculations in Secondary Distribution Networks via Physics-Inspired Neural Network Using Smart Meter Data

The increasing penetration of distributed energy resources (DERs) leads to voltage issues across distribution networks, necessitating voltage calculations by utilities. Electric model-free voltage calculation offers an enticing solution. However, most researches mainly focus on primary distribution networks ignoring secondary distribution networks and commonly overlook extreme voltage case calculations, which require the model’s extrapolation abilities. Here, in addressing the gaps, this paper presents a customized physics-inspired neural network (PINN) model, the structure of which is inspired by the derived coupled power flow model of primary-secondary distribution networks. To ensure precision and rapid convergence, a crafted training framework for the PINN model is proposed. The PINN’s “structure-mimetic” design enables superior extrapolation for unseen scenarios and enhances physical information awareness. We demonstrate this through two applications: hosting capacity analysis and customer-transformer connectivity. The effectiveness and advantages of the proposed PINN model are validated on two public testing systems and one utility distribution feeder model.

Distribution network↗

An implementation of a high-order generalized finite difference method for solving the time-harmonic cold plasma wave equation in toroidal geometry

A high-order physics-informed meshless finite difference numerical technique is introduced for solving the time-harmonic cold plasma wave equation in toroidal geometries, presenting a novel application of the generalized finite difference (GFD) method to plasma wave simulations. The algorithm employs an irregular distribution of computational points, with local point density informed by the shortest wavelength derived from the cold plasma dispersion relation. Numerical stability and robustness are addressed using regularization techniques. The algorithm, implemented for two spatial dimensions, solves for the wave electric field and is demonstrated to achieve convergence rates of $\mathcal{O}$($\mathcal{h}$ $\mathcal{P}$ )⁠. Verification tests reproduce plane wave solutions, and example simulations of ion cyclotron resonance heating and electron cyclotron resonance heating demonstrate its capability, approaching realistic tokamak plasma scenarios. This work contributes to laying a foundation for the GFD method to be used in more sophisticated, optimized, and physically realistic full-wave simulations in time-harmonic plasma wave research.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Deterministic Quantum Trajectory via Imaginary Time Evolution

Stochastic quantum trajectories, such as pure state evolutions under unitary dynamics and random measurements, offer a crucial ensemble description of many-body open system dynamics. Recent studies have highlighted that individual quantum trajectories also encode essential physical information. Prominent examples include measurement-induced phase transitions, where a pure quantum state corresponding to fixed measurement outcomes (trajectories) exhibits distinct entanglement phases, depending on the measurement rate. However, direct observation of this effect is hindered by an exponential postselection barrier, whereby the probability of realizing a specific trajectory is exponentially small. We propose a deterministic method to efficiently prepare quantum trajectories in polynomial time using imaginary time evolution and, thus, overcome this fundamental challenge. Here, we demonstrate that our method applies to a certain class of quantum states, and argue that universal approaches do not exist for any quantum trajectories. Our result paves the way for experimentally exploring the physics of individual quantum trajectories at scale and enables direct observation of certain postselection-dependent phenomena.

Mittal, Shivan [Los Alamos National Laboratory (LA↗

Polarized and unpolarized gluon PDFs: Generative machine learning applications for lattice QCD matrix elements at short distance and large momentum

Lattice quantum chromodynamics (QCD) calculations share a defining challenge by requiring a small finite range of spatial separation z between quark/gluon bilinears for controllable power corrections in the perturbative QCD factorization, and a large hadron boost p z for a successful determination of collinear parton distribution functions (PDFs). However, these two requirements make the determination of PDFs from lattice data very challenging. We present the application of generative machine learning algorithms to estimate the polarized and unpolarized gluon correlation functions utilizing short-distance data and extending the correlation up to z p z ≲ 14 , surpassing the current capabilities of lattice QCD calculations. We train physics-informed machine learning algorithms to learn from the short-distance correlation at z ≲ 0.36 fm and take the limit, p z → ∞ , thereby minimizing possible contamination from the higher-twist effects for a successful reconstruction of the polarized gluon PDF. We also expose the bias and problems with underestimating uncertainties associated with the use of model-dependent and overly constrained functional forms, such as x α ( 1 − x ) β and its variants to extract PDFs from the lattice data. We propose the use of generative machine learning algorithms to mitigate these issues and present our determination of the polarized and unpolarized gluon PDFs in the nucleon. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DuctGPT: A Generative Transformer for Forward Screening of Ductile Refractory Multi-Principal Element Alloys

Designing ductile materials for extreme environments such as fusion reactors requires a deep understanding of the complex interplay between electronic structure, mechanical stability, and wide compositional space. Here, in this work, we introduce DuctGPT, a physics-informed, GPT-powered machine learning platform that enables rapid and accurate prediction of ductility across a wide range of refractory multi-principal element alloys (MPEAs). Trained on both experimental and high-fidelity computational data, DuctGPT integrates descriptors such as density of states at the Fermi level, elastic constants, and valence electron concentration to capture the fundamental mechanisms governing ductile versus brittle behavior. Using this framework, we screen over 1000 compositions in of body-centered cubic (BCC) MPEAs, including two new alloy classes, i.e., NbTa-rich (NbTa $>$ 50 at.%) NbTa-Ti-V and W-rich ($>$ 50 at.%) W-Ti-V MPEAs, to rapidly identify promising alloy compositions with enhanced ductility. Validation against experimental data confirms the model's ability to predict ductility with high fidelity and low uncertainty. By leveraging conversational AI and robust physical modeling, DuctGPT provides a blueprint for the next generation of alloy design assistants, enabling human-AI collaboration in the accelerated discovery of ductile, high-performance materials for fusion, aerospace, and advanced manufacturing.

AI/ML↗

Micropolar deep material network

This study extends the Deep Material Network (DMN), a physics-informed machine learning framework, to predict the homogenized mechanical response of composite materials with micropolar (Cosserat-type) constitutive behavior. This extension incorporates microstructure-dependent size effects, enabling accurate, efficient, and size-aware predictions for composites with complex internal architectures. While traditional, direct numerical simulation micropolar models effectively capture size effects by introducing extra local degrees of freedom, they bring significant computational challenges, particularly for multiscale analyses relevant to engineering applications. The micropolar DMN developed in this paper achieves high accuracy while significantly reducing computation time compared to micropolar direct numerical simulations. This advancement enables multiscale analyses and parameter studies that were previously impractical, such as high-cycle fatigue simulations and comprehensive investigations of internal length scale effects notably in size-dependent plastic response and the optimization of lattice structures. By uniting microstructure-sensitive modeling, physics-driven learning, and scalable surrogate modeling, the micropolar DMN paves the way for accelerated material design, large-scale parametric studies, and the reliable incorporation of size-dependent effects across a wide range of engineering applications, including optimization and next-generation composite design.

36 MATERIALS SCIENCE↗

Atomic resolution coherent x-ray imaging with physics-based phase retrieval

Coherent x-ray imaging and scattering from accelerator based sources such as synchrotrons continue to impact biology, medicine, technology, and materials science. Many synchrotrons around the world are currently undergoing major upgrades to increase their available coherent x-ray flux by approximately two orders of magnitude. The improvement of synchrotrons may enable imaging of materials in operando at the atomic scale which may revolutionize battery and catalysis technologies. Current algorithms used for phase retrieval in coherent x-ray imaging are based on the projection onto sets method. These traditional iterative phase retrieval methods will become more computationally expensive as they push towards atomic resolution and may struggle to converge. Additionally, these methods do not incorporate physical information that may additionally constrain the solution. In this work, we present an algorithm which incorporates molecular dynamics into Bragg coherent diffraction imaging (BCDI). This algorithm, which we call PRAMMol (Phase Retrieval with Atomic Modeling and Molecular Dynamics) combines statistical techniques with molecular dynamics to solve the phase retrieval problem. We present several examples where our algorithm is applied to simulated coherent diffraction from 3D crystals and show convergence to the correct solution at the atomic scale.

47 OTHER INSTRUMENTATION↗