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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Taming nuclear mass models with Gaussian processes

We propose a new set of nuclear mass predictions based on multiple theoretical mass models. By employing Gaussian process regression with the Matérn kernel, we achieved root-mean-square (rms) deviations below 100 keV for the training dataset. The best-performing mass models achieved rms deviations below 150 keV for the new precise mass data from AME2020, whereas the ensemble average showed robust performance across the nuclear chart. Our approach uniquely combines: (1) systematic refinement of eight mass models through their residuals, (2) physics-informed features, including magic numbers, nucleon parity numbers, neutron excess, and nuclear collectivity, and (3) theory-to-theory validation demonstrating robust extrapolation capability. We find that the Matérn kernel provides superior uncertainty quantification compared to the RBF kernel, with a length-scale analysis revealing enhanced inter-nuclei correlations. We provide complete mass predictions for all unknown nuclides in AME2020, offering valuable constraints for nuclear structure studies and astrophysical modeling when used with proper uncertainty propagation.

Gaussian processes↗
DOE OSTI2026

Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion

This work presents a physics-informed framework for predicting solidification morphology and defect susceptibility in additively manufactured Ti–22Al–25Nb across a broad processing space. The framework integrates solidification microstructure selection (SMS) analysis with a single-track defect-based printability map to establish a unified methodology linking processing parameters to both interfacial morphology and manufacturability. Thermal gradients G and solidification rates R are first computed using the Thermo-Calc Additive Manufacturing (TC-AM) module, a finite-interface-dissipation (FID) phase-field (PF) model coupled with CALPHAD method is then employed to systematically distinguish planar and dendritic regimes as functions of $G$ and $R$. By superimposing the printability map onto the morphology projections, a comprehensive process–structure framework is obtained. Across most processing conditions, the predicted microstructure is predominantly dendritic, while planar growth emerges only under selected laser power $P$ and scan speed $v$ combinations. In addition to morphology classification, the framework quantifies the dendritic area fraction and introduces a width-based morphology descriptor to characterize the spatial extent of planar/dendritic regions within the melt pool. It provides mechanistic insight into the interplay between solidification physics and defect formation, offering practical guidance for parameter selection and microstructural control in Ti–22Al–25Nb additive manufacturing (AM).

36 MATERIALS SCIENCE↗
DOE OSTI2026

WellPINN: Accurate Well Representation for Transient Fluid Pressure Diffusion in Subsurface Reservoirs With Physics‐Informed Neural Networks

Accurate representation of pumping wells is essential for reliable reservoir characterization and simulation of operational scenarios in subsurface flow models. Physics-informed neural networks (PINNs) are emerging as a promising alternative to numerical models for reservoir modeling, offering seamless integration of monitoring data and governing physical equations. However, existing PINN-based studies face major challenges in capturing fluid pressure near wells when using a source/sink term, particularly during the early stages after pumping begins. We address this problem by introducing WellPINN, a workflow in which an initially trained PINN infers fluid pressure across the entire reservoir domain using a large equivalent well radius. This initial PINN solution is then locally refined around the well by a set of subdomain PINNs that are trained for smaller equivalent well radii. Continuity across these subdomain interfaces as well as at the initial condition is ensured by hard-constraining each PINN on its subdomain boundary. Our results demonstrate WellPINN as the first workflow of its kind to focus on accurate inference of fluid pressure from pumping rates throughout the entire injection period, significantly advancing the potential of PINNs for inverse modeling and operational scenario simulations. All data and code for this paper are openly available at https://doi.org/10.20350/DIGITALCSIC/17260.

58 GEOSCIENCES↗
DOE OSTI2023

A physics informed bayesian optimization approach for material design: application to NiTi shape memory alloys

Abstract The design of materials and identification of optimal processing parameters constitute a complex and challenging task, necessitating efficient utilization of available data. Bayesian Optimization (BO) has gained popularity in materials design due to its ability to work with minimal data. However, many BO-based frameworks predominantly rely on statistical information, in the form of input-output data, and assume black-box objective functions. In practice, designers often possess knowledge of the underlying physical laws governing a material system, rendering the objective function not entirely black-box, as some information is partially observable. In this study, we propose a physics-informed BO approach that integrates physics-infused kernels to effectively leverage both statistical and physical information in the decision-making process. We demonstrate that this method significantly improves decision-making efficiency and enables more data-efficient BO. The applicability of this approach is showcased through the design of NiTi shape memory alloys, where the optimal processing parameters are identified to maximize the transformation temperature.

Chemistry↗
DOE OSTI2026

Learning neural representations for X-ray ptychography reconstruction with unknown probes

X-ray ptychography provides exceptional nanoscale resolution and is widely applied in materials science, biology, and nanotechnology. However, its full potential is constrained by the critical challenge of accurately reconstructing images when the illuminating probe is unknown. Conventional iterative methods and deep learning approaches are often suboptimal, particularly under the low-signal conditions inherent to low-dose and high-speed experiments. These limitations compromise reconstruction fidelity and restrict the broader adoption of the technique. In this work, we introduce the Ptychographic Implicit Neural Representation (PtyINR), a self-supervised framework that simultaneously addresses the object- and probe-recovery problem. By parameterizing both as continuous neural representations, PtyINR performs end-to-end reconstruction directly from raw diffraction patterns without requiring any pre-characterization of the probe. Extensive evaluations demonstrate that PtyINR achieves superior reconstruction quality on both simulated and experimental data, with remarkable robustness under challenging low-signal conditions. Furthermore, PtyINR offers a generalizable, physics-informed framework for addressing probe-dependent inverse problems, making it applicable to a wide range of computational microscopy problems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Decentralised Reinforcement Learning for Dynamic Cyberattack Response in Microgrid Networks

Microgrids rely on communication networks for reliable operation, which makes them inherently vulnerable to cyberattacks. Such attacks can destabilise system dynamics and drive states away from their nominal operating trajectories. Although several physics-informed and machine learning-based strategies have been developed to counter these threats, the rapidly evolving cyber landscape enables adversaries to bypass static defences or rules-based mitigation approaches. This paper proposes a dynamic, online-trained and fully decentralised reinforcement learning (RL)-based cyberattack response framework to protect microgrids from evolving cyberattacks. The proposed framework deploys multiple deep Q-networks (DQNs), each associated with a distributed energy resource (DER), to enable localised and adaptive attack mitigation. In this framework, each DQN processes local voltage and frequency measurements—combined with intrusion detection system (IDS) alerts—as observations and rewards to guide decision-making. Extensive simulation studies demonstrate the robustness of the proposed framework under diverse attack scenarios and varying IDS-induced detection delays. Comparative analysis highlights its superiority over existing static or preexisting rules-based mitigation approaches. Finally, we present an analysis that shows the framework's scalability to real-life microgrids with more interacting agents.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Development and Validation of the Near-Miss Safety Score (NMSS) Framework for Heavy-Duty Vehicle Safety Assessment

Heavy-duty commercial vehicles present unique safety challenges due to their size, articulation dynamics, and operational complexity. As Advanced Driver Assistance Systems (ADAS) and Automated Driving Systems (ADS) become more common in Class 8 tractor-trailers, traditional crash-based metrics are no longer sufficient to evaluate safety performance. This study introduces the Near-Miss Safety Score (NMSS)—a quantitative, physics-informed framework developed as a leading indicator of safety for advanced commercial vehicle technologies. NMSS quantifies how close a vehicle or operator comes to a collision or safety-critical event by integrating vehicle kinematics (relative distance, velocity, and acceleration) with driver or system response latency and time-to-collision. A modifier function adjusts the base score for vehicle-specific and environmental factors such as trailer articulation, load distribution, braking condition, and roadway environment. The framework enables systematic evaluation of ADAS/ADS performance under a range of operational and degraded conditions. By capturing near-miss dynamics rather than relying on crash data, NMSS provides a proactive approach to risk assessment, accelerates technology validation, and enhances interpretability for regulators and fleet operators. The proposed NMSS was validated using data collected from a motorcoach platform, demonstrating the framework’s applicability to heavy-duty safety evaluation and performance benchmarking. Results and key insights are presented in this paper.

Siekmann, Adam [ORNL] (ORCID:0000000284653935)↗
DOE OSTI2026

An interactive machine learning platform for analyzing multi-particle coincidence data from cold target recoil ion momentum spectroscopy

We present SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training), a comprehensive software platform for analyzing tabulated high-dimensional multi-particle coincidence data from Cold Target Recoil Ion Momentum Spectroscopy (COLTRIMS) experiments. The software addresses critical challenges in modern momentum spectroscopy by integrating advanced machine learning techniques with physics-informed analysis in an interactive web-based environment. SCULPT implements uniform manifold approximation and projection for non-linear dimensionality reduction to reveal correlations in high-dimensional data. We also discuss potential extensions to deep autoencoders for feature learning and genetic programming for automated discovery of physically meaningful observables. A novel adaptive confidence scoring system provides quantitative reliability assessments by evaluating user-selected clustering quality metrics with predefined weights that reflect each metric’s robustness. The platform features configurable molecular profiles for different experimental systems, interactive visualization with selection tools, and comprehensive data filtering capabilities. Utilizing a subset of SCULPT’s capabilities, we analyze photo-double-ionization data measured using the COLTRIMS method for three-body dissociation of the D 2 O molecule, revealing distinct fragmentation channels and their correlations with physics parameters. The software’s modular architecture and web-based implementation make it accessible to the broader atomic and molecular physics community, significantly reducing the time required for complex multi-dimensional analyses. This opens the door to finding and isolating rare events exhibiting non-linear correlations on the fly during experimental measurements, which can help steer exploration and improve the efficiency of experiments.

Artificial neural networks↗
DOE OSTI2026

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↗
DOE OSTI2026

Autoregressive long-horizon prediction of plasma edge dynamics *

Accurate modeling of scrape-off layer (SOL) and divertor-edge dynamics is vital for designing plasma-facing components in fusion devices. High-fidelity edge fluid/neutral codes such as SOLPS-ITER capture SOL physics with high accuracy, but their computational cost limits broad parameter scans and long transient studies. We present transformer-based, autoregressive surrogates for efficient prediction of 2D, time-dependent plasma edge state fields. Trained on SOLPS-ITER spatiotemporal data for the KSTAR tokamak, the surrogates forecast electron temperature, electron density, and radiated power over extended horizons. We evaluate model variants trained with increasing autoregressive horizons (1–100 steps) on short- and long-horizon prediction tasks. Longer-horizon training systematically improves rollout stability and mitigates error accumulation, enabling stable predictions over hundreds to thousands of steps and reproducing key dynamical features such as the motion of high-radiation regions. Measured end-to-end wall-clock times show the surrogate is orders of magnitude faster than SOLPS-ITER, enabling rapid parameter exploration. Prediction accuracy degrades when the surrogate enters physical regimes not represented in the training dataset, motivating future work on data enrichment and physics-informed constraints. Overall, this approach provides a fast, accurate surrogate for computationally intensive plasma edge simulations, supporting rapid scenario exploration, control-oriented studies, and progress toward real-time applications in fusion devices.

autoregressive deep learning↗
DOE OSTI2026

Ferroelectric Fractals: Switching Mechanism of Wurtzite AlN

The advent of wurtzite ferroelectrics is enabling new ferroelectric devices for computer memory that have the potential to bypass the von Neumann bottleneck due to their robust polarization and silicon compatibility. However, the atomistic switching mechanism of wurtzites is still undetermined due to the limitations of density functional theory simulation size and experimental temporal and spatial resolution. Thus, physics-informed materials engineering to reduce coercive field and breakdown in these devices has been limited. In this work, the atomistic mechanism of domain wall migration and domain growth in aluminum nitride-based wurtzites is uncovered using molecular dynamics and Monte Carlo simulations. We reveal the anomalous switching mechanism of fast 1D single columns of atoms propagating from a slow-moving 2D fractallike domain wall. We find that the critical nucleus is a single aluminum ion that breaks its bond with one nitrogen and bonds to another nitrogen; this creates a cascade that flips atoms directly only in the same column, due to the extreme locality (sharpness) of the domain walls in wurtzites. We further show how the fractallike shape of the domain wall in the 2D plane breaks assumptions in the Kolmogorov, Avrami, and Ishibashi (KAI) model and leads to the anomalously fast switching in wurtzite structured ferroelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

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↗
DOE OSTI2026

Leveraging Inequality-Constrained Data for Enhanced Liquidus Temperature Prediction in Nuclear Waste Glass Melts

Inequality-constrained data are frequently discarded in engineering, leading to significant information loss in data-scarce domains like glass characterization in nuclear waste vitrification. This paper presents a nonparametric censored-data regression framework based on an l1-norm optimization criterion that leverages slack variables to integrate left-, right-, and interval-constrained observations into training without distributional assumptions. Validated on synthetic data and a Physics-Informed Neural Network (PINN) for predicting liquidus temperature (TL), the method improved R2 from 0.60 to 0.89 and reduced Mean Absolute Error (MAE) by 48% (51.46 to 26.89?rC) on deterministic values. The traditional models failed to satisfy any inequality constraints while the proposed l1-norm PINN satisfies 81.25% of the constraints. The proposed framework effectively extracts actionable information from previously unusable data to enhance predictive accuracy, reduce epistemic uncertainty, and ensure physical consistency in complex industrial applications.

Garcia-Morado, Erick↗
DOE OSTI2026

RadAI

A physics-informed neural network for learning the steady-state, one-dimensional radiative transfer equation in plane-parallel geometries for stellar atmosphere applications.

Ristić, Marko [LANL]↗
DOE OSTI2026

Predicting the High-Temperature Oxidation Response of Nickel Superalloys Using CALPHAD-Enhanced Machine Learning

Structural materials such as Ni-based superalloys used in high-temperature power cycles are routinely exposed to toxic environments including high temperature and pressure, aqueous and gas corrosion, etc. Here, we present a physics-informed machine learning approach to predict the oxidation response of diverse Ni-superalloys. First, a high-fidelity experimental dataset is curated from typical oxidation mass-change experiments in air, covering 25+ elements and different physical behavior such as parabolic growth, non-parabolic growth, and oxide spallation. Second, the dataset is featurized using thermophysical, chemical, and mechanical properties obtained from high-throughput CALPHAD calculations. Third, several machine learning models are developed to identify key features related to mass-change characteristics and model the mass-change curve for various alloys. Finally, the model is deployed to rapidly screen over a new composition space and down-select candidate alloys with high oxidation resistance for experimental validation.

CALPHAD↗
DOE OSTI2026

Towards Anomaly Detection at the CMS High-Level Trigger System

Traditional trigger strategies in CMS typically rely on model-dependent selections or rigid kinematic cuts, risking the omission of unexpected exotic signatures. To address this, we propose a novel anomaly detection (AD) algorithm for the High-Level Trigger (HLT), designed to serve as a complementary second layer of filtering to the Level-1 AXOL1TL AD algorithm. We employ a transformer-based foundation model trained on a diverse ensemble of Standard Model processes. By combining a joint contrastive and classification objective, and using particle kinematics as inputs, the model learns to map events to a physics-informed latent space where anomalous events are isolated from dominant backgrounds. Preliminary results show that this strategy enhances the signal-to-background ratio across a range of rare SM and BSM scenarios. Furthermore, this work constitutes foundational R&D for the potential implementation of an analogous AD algorithm in the Level-1 trigger system for Phase-2.

Cruz, Roy [U. Wisconsin, Madison (main)] (ORCID:00↗
DOE OSTI2026

Bayesian Exploration and Surrogate Emulation of Nonlinear Beam-Response Geometry in the LBNF Beamline

Next-generation long-baseline neutrino experiments aim to achieve multi-MW proton beam power while reducing accelerator-induced systematic uncertainties. At Fermilab, the LBNF beamline is designed for 1.2 MW operation with PIP-II and is upgradeable to 2.4 MW. DUNE will probe the three-flavor neutrino paradigm and search for CP violation, requiring precise neutrino-flux normalization and improved control of accelerator-related uncertainties. Within the LBNF beamline, the System for On-Axis Neutrino Detection (SAND) will constrain flux uncertainties using precision near-detector measurements, while the Muon Monitor System (MuMS) will provide beamline diagnostics sensitive to the proton beam, target, and horn configuration. However, the pion phase space relevant for DUNE depends simultaneously on many correlated parameters, including beam centroid, beam width, horn current and alignment, target position, optics shifts, and radiation-induced changes. Consequently, MuMS observables exhibit nonlinear and coupled responses that are difficult to characterize using traditional one-parameter scans. To address this challenge, we are developing a Bayesian Exploration framework coupled to physics-informed surrogate emulators trained on Geant4 beamline simulations. Gaussian-process emulators provide both fast predictions and uncertainty estimates, enabling adaptive selection of new simulation points in beam-parameter space. As an initial demonstration, we construct surrogate emulators for MuMS response observables using a verified simulation campaign spanning proton-beam steering conditions. The emulators reproduce the simulated dependence of MuMS centroid and gradient observables while providing predictive uncertainties, and serve as the foundation for future multidimensional exploration including beam width, horn current, and additional beamline parameters. This work establishes a framework for uncertainty-aware beam monitoring, adaptive simulation campaigns, and rapid beam-response inference for future DUNE operations.

Ganguly, Sudeshna [Fermilab] (ORCID:00000003163482↗
DOE OSTI2026

Precise Modeling of a Complex Solenoidal Magnetic Field Using a Combination of Analytic Functions and a PINN

We demonstrate an iterative approach to modeling a sparsely measured magnetic field in a large-bore solenoid. This approach uses a hybrid of traditional and machine learning techniques. The traditional technique is a linear least-squares fit using a series solution to Laplace's equation, while the machine learning technique involves the training of a physics-informed neural network (PINN) on the least-squares fit residuals. We use a newly defined activation function "DELTAsnake," a modification to the snake activation function proposed by Ziyin et al. that allows for stronger curvature and non-monotonicity. The combined model approximately obeys Maxwell's equations to a level sufficient for producing high quality physics simulations and analysis. Our approach is applied to a highly realistic calculation of the expected magnetic field in the Mu2e experiment's Detector Solenoid which includes a simple model for the expected statistical measurement uncertainties. Using ten toy measurement simulations, we demonstrate the capabilities of our model in comparison to the least-squares method alone; the least-squares method alone results in a reduced chi-squared statistic of ${2.15 \pm 0.01}$, while our approach improves the reduced chi-square to ${1.034 \pm 0.005}$. Furthermore, for an average toy simulation, we show that the range of the RMS of the three field component residuals reduces from ${0.07-0.37}$ Gauss to ${0.05-0.07}$ Gauss. We find that this novel method is robust against a realistic systematic uncertainty deriving from Hall probe calibration bias and can be used to significantly reduce the number of measurements required to achieve an accurate model.

Kampa, Cole [Caltech] (ORCID:0000000192972920)↗