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DOE OSTI2026

Learning Latent Representations to Bridge Coarse-Grained and Atomistic Resolutions in Polymer Simulations

We present a machine-learning-based framework for learning reduced-order representations of polymer chain conformations across coarse-grained (CG) and united-atom (UA) fidelities. By employing linear singular value decomposition and nonlinear autoencoders, we compress high-dimensional polymer configurations into latent spaces with minimal loss of structural accuracy. Crucially, we demonstrate a near-perfect linear mapping between CG and UA latent spaces, enabling an efficient super-resolution back-mapping procedure that reconstructs high-fidelity UA configurations from CG simulations. While minor structural inaccuracies occur, they are effectively corrected through a brief molecular dynamics relaxation, forming a practical hybrid machine learning−physics scheme. This approach establishes the key structural prerequisites for accelerated polymer dynamics simulations: a compact and accurate latent encoding of polymer chain conformations and a validated multi-fidelity mapping that permits reconstruction of UA structures from CG configurations. The extension of this framework to explicit time evolution within the latent space, enabling dynamics to be propagated at CG fidelity and decoded to UA resolution only when required, represents a natural and well-motivated direction for future work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1988

An explicit Runge-Kutta method for unsteady rotor/stator interaction

A quasi-three-dimensional rotor/stator analysis has been developed for blade-to-blade flows in turbomachinery. The analysis solves the unsteady Euler or thin-layer Navier-Stokes equations in a body-fitted coordinate system. It accounts for the effects of rotation, radius change, and stream-surface thickness. The Baldwin-Lomax eddy-viscosity model is used for turbulent flows. The equations are integrated in time using a four-stage Runge-Kutta scheme with a constant timestep. Results are shown for the first stage of the Space Shuttle Main Engine high pressure fuel turbopump. Euler and Navier-Stokes results are compared on the scaled single- and multi-passage machine. The method is relatively fast and the quasi-three-dimensional formulation is applicable to a wide range of turbomachinery geometries.

Jorgenson, Philip C. E.↗

NASA NTRS1988

An explicit Runge-Kutta method for unsteady rotor/stator interaction

Jorgenson, Philip C. E.↗

DOE OSTI2020

Learning in Modal Space: Solving Time-Dependent Stochastic PDEs Using Physics-Informed Neural Networks

One of the open problems in scientific computing is the long-time integration of nonlinear stochastic partial differential equations (SPDEs), especially with arbitrary initial data. We address this problem by taking advantage of recent advances in scientific machine learning and the spectral dynamically orthogonal (DO) and borthogonal (BO) methods for representing stochastic processes. The recently introduced DO/BO methods reduce the SPDE to solving a system of deterministic PDEs and a system of stochastic ordinary differential equations. Specifically, we propose two new physics-informed neural networks (PINNs) for solving time-dependent SPDEs, namely the neural network (NN)-DO/BO methods. The proposed methods incorporate the DO/BO constraints into the loss function (along with the modal decomposition of the SPDE) with an implicit form instead of generating explicit expressions for the temporal derivatives of the DO/BO modes. Hence, the NN-DO/BO methods can overcome some of the drawbacks of the original DO/BO methods. For example, we do not need the assumption that the covariance matrix of the random coefficients is invertible as in the original DO method, and we can remove the assumption of no eigenvalue crossing as in the original BO method. Moreover, the NN-DO/BO methods can be used to solve time-dependent stochastic inverse problems with the same formulation and same computational complexity as for forward problems. Furthermore, we demonstrate the capability of the proposed methods via several numerical examples, namely: (1) A linear stochastic advection equation with deterministic initial condition: we obtain good results with the proposed methods, while the original DO/BO methods cannot be applied directly in this case. (2) Long-time integration of the stochastic Burgers' equation: we show the good performance of NN-DO/BO methods, especially the effectiveness of the NN-BO approach for such problems with many eigenvalue crossings during the whole time evolution, while the original BO method fails. (3) Nonlinear reaction diffusion equation: we consider both the forward problem and the inverse problems, including very noisy initial point values, to investigate the flexibility of the NN-DO/BO methods in handling inverse and mixed type problems. Taken together, these simulation results demonstrate that the NN-DO/BO methods can be employed to effectively quantify uncertainty propagation in a wide range of physical problems, but future work should address the efficiency issue of PINNs for forward problems.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1996

User-Centered Indexing for Adaptive Information Access

We are focusing on information access tasks characterized by large volume of hypermedia connected technical documents, a need for rapid and effective access to familiar information, and long-term interaction with evolving information. The problem for technical users is to build and maintain a personalized task-oriented model of the information to quickly access relevant information. We propose a solution which provides user-centered adaptive information retrieval and navigation. This solution supports users in customizing information access over time. It is complementary to information discovery methods which provide access to new information, since it lets users customize future access to previously found information. It relies on a technique, called Adaptive Relevance Network, which creates and maintains a complex indexing structure to represent personal user's information access maps organized by concepts. This technique is integrated within the Adaptive HyperMan system, which helps NASA Space Shuttle flight controllers organize and access large amount of information. It allows users to select and mark any part of a document as interesting, and to index that part with user-defined concepts. Users can then do subsequent retrieval of marked portions of documents. This functionality allows users to define and access personal collections of information, which are dynamically computed. The system also supports collaborative review by letting users share group access maps. The adaptive relevance network provides long-term adaptation based both on usage and on explicit user input. The indexing structure is dynamic and evolves over time. Leading and generalization support flexible retrieval of information under similar concepts. The network is geared towards more recent information access, and automatically manages its size in order to maintain rapid access when scaling up to large hypermedia space. We present results of simulated learning experiments.

Chen, James R.↗

DOE OSTI2025

Chemo‐Mechanical Coupling in Hydrogels: Dynamics in the Diffusion‐Limited Regime

Hydrogels are characterized by substantial volume changes in response to external stimuli, making them promising candidates for developing smart materials with enhanced adaptability and responsiveness. By integrating chemical reactions, hydrogels acquire dynamic and tunable responsiveness to external stimuli through chemo‐mechanical coupling, expanding their potential in emerging applications. However, capturing their transient behavior remains challenging due to the complex interplay of chemical reactions, solvent transport, and polymer network deformation. Classical theories capture equilibrium swelling but fail to describe time‐dependent phenomena. To address this, a time‐dependent continuum model is developed that explicitly couples these processes. Volume phase transition in hydrogels with homogeneous chemical reactions is investigated, then the effects of reaction kinetics on these transitions are analyzed. The coupling of these mechanisms is further explored through a study of transient mechanical instabilities. To illustrate the impact of distinct reaction and diffusion timescales, a photo‐active gripper is studied for robotic applications. Finally, a photo‐active microswimmer that exhibits non‐reciprocal motion is proposed to highlight the solvent diffusion for locomotion at the micro‐ and nano‐ scales. The work establishes that transient dynamics of chemo‐mechanical hydrogels generate functions not accessible by steady state models and provides a predictive platform for designing adaptive materials in emerging applications.

chemo-mechanical coupling↗

NASA NTRSDate not supplied

Explicit Discontinuous Galerkin Methods for Conservation Laws

The two explicit DG methods in this study are based on a ‘predictor-corrector’ formulation, the first introduced by Lörcher, Gassner, and Munz (2007, 2008) called space–time expansion discontinuous Galerkin or STE-DG scheme, and the second, introduced independently by the author (Huynh 2006, 2013) called the upwind moment scheme. The predictor step of the two methods is essentially identical using a Cauchy-Kovalevsky (CK) procedure, which involves no interaction of the data among neighboring cells. The corrector step also shares the same space-time integration formulation and is where interaction of the data among neighboring cells takes place; the difference, however, is in how the resulting space-time volume integral is estimated. As a consequence of the different estimates, for the case of advection in one spatial dimension (1D), the moment scheme has a CFL (Courant-Friedrichs-Lewy) condition of 1 for all p and is accurate to order 2p+1, i.e., it possesses the super accuracy property, whereas the STE-DG method has a more restrictive CFL condition and is accurate to the expected order of p+1. For 1D advection, compared with the CFL conditions of 1/(2p+1) of standard RK-DG (Runge-Kutta) scheme where space and time discretization are of the same order, the moment scheme allows a significantly larger time step size. It also turns out that the scheme yields a result identical to Van Leer’s scheme III (1977), which amounts to shifting the data a distance of advection corresponding to the time step and projecting the result onto the space of polynomial solutions. Contrary to Van Leer’s approach, however, the space-time ‘predictor-corrector’ formulation facilitates extensions to the case of systems of equations. Concerning 2D extensions, in the case of advection, when the flow is along the diagonal direction, the CFL conditions for the moment schemes become restrictive as will be shown by Fourier (Von Neumann) stability and accuracy analyses. Since the moment scheme employs the right Radau points as collocation points in time, the method is closely related to the implicit Radau IIA scheme, which is stable for any time step size. The role of Radau IIA in relieving stability restriction for these explicit DG schemes remains to be explored

Discontinuous Galerkin↗

DOE OSTI2025

Machine Learning in the Context of Laser-Induced Breakdown Spectroscopy

The integration of machine learning (ML) with Laser-Induced Breakdown Spectroscopy (LIBS) has revolutionized the analytical capabilities of LIBS. The combi-nation of both methods enables more accurate and efficient data analysis. While LIBS itself is a powerful technique for elemental analysis, the vast amount of spectral data it generates can be hard to interpret. Machine learning addresses these challenges by leveraging algorithms that can learn from data, identify patterns, and make predictions without explicit programming for the interpretation of each specific task. In LIBS application, ML techniques are used to enhance various analytical processes. For example, ML algorithms can classify materials based on their spectral fingerprints, predict the concentration of elements in a sample, and identify underlying patterns within complex datasets. Here, this application improves the precision of LIBS analyses while significantly reducing the time required for data processing and interpretation. In this chapter, the fundamental concepts of ML will be discussed first. Following this, the process of data splitting and the importance of feature selection will be examined. Several machine learning methods will then be closely examined, exploring how each can benefit LIBS analysis and highlighting their respective advantages and shortcomings. This structured approach will provide a comprehensive understanding of the integration of ML in the context of LIBS analysis.

47 OTHER INSTRUMENTATION↗

NASA NTRS2013

Time-Accurate Local Time Stepping and High-Order Time CESE Methods for Multi-Dimensional Flows Using Unstructured Meshes

With the wide availability of affordable multiple-core parallel supercomputers, next generation numerical simulations of flow physics are being focused on unsteady computations for problems involving multiple time scales and multiple physics. These simulations require higher solution accuracy than most algorithms and computational fluid dynamics codes currently available. This paper focuses on the developmental effort for high-fidelity multi-dimensional, unstructured-mesh flow solvers using the space-time conservation element, solution element (CESE) framework. Two approaches have been investigated in this research in order to provide high-accuracy, cross-cutting numerical simulations for a variety of flow regimes: 1) time-accurate local time stepping and 2) highorder CESE method. The first approach utilizes consistent numerical formulations in the space-time flux integration to preserve temporal conservation across the cells with different marching time steps. Such approach relieves the stringent time step constraint associated with the smallest time step in the computational domain while preserving temporal accuracy for all the cells. For flows involving multiple scales, both numerical accuracy and efficiency can be significantly enhanced. The second approach extends the current CESE solver to higher-order accuracy. Unlike other existing explicit high-order methods for unstructured meshes, the CESE framework maintains a CFL condition of one for arbitrarily high-order formulations while retaining the same compact stencil as its second-order counterpart. For large-scale unsteady computations, this feature substantially enhances numerical efficiency. Numerical formulations and validations using benchmark problems are discussed in this paper along with realistic examples.

Chang, Chau-Lyan↗

NASA NTRS2006

Real-time Sub-cm Differential Orbit Determination of two Low-Earth Orbiters with GPS Bias Fixing

An effective technique for real-time differential orbit determination with GPS bias fixing is formulated. With this technique, only real-time GPS orbits and clocks are needed (available from the NASA Global Differential GPS System with 10-20 cm accuracy). The onboard, realtime orbital states of user satellites (few meters in accuracy) are used for orbit initialization and integration. An extended Kalman filter is constructed for the estimation of the differential orbit between the two satellites as well as a reference orbit, together with their associating dynamics parameters. Due to close proximity of the two satellites and of similar body shapes, the differential dynamics are highly common and can be tightly constrained which, in turn, strengthens the orbit estimation. Without explicit differencing of GPS data, double-differenced phase biases are formed by a transformation matrix. Integer-valued fixing of these biases are then performed which greatly strengthens the orbit estimation. A 9-day demonstration between GRACE orbits with baselines of approx.200 km indicates that approx.80% of the double-differenced phase biases can successfully be fixed and the differential orbit can be determined to approx.7 mm as compared to the results of onboard K-band ranging.

global positioning system (GPS)↗

DOE OSTI2026

Regression Analysis with the Directed Infusion of Data

Integrating artificial intelligence and machine learning tools into industry necessitates large-scale collaborative efforts that ensure the robust and accurate execution of downstream analytics such as time series prediction, uncertainty quantification, grid optimization, and condition monitoring. However, concerns related to data privacy pervade the nuclear industry due to the proprietary nature of its data and the possibility of data leakage. Legacy techniques such as encryption often require the explicit transmission of data to trustworthy parties, thereby inviting data leakage concerns. The ideal collaboration scenario avoids the explicit dissemination of data/code while maintaining experimental fidelity, which is currently accomplished using various techniques such as trusted execution environments, homomorphic encryption, differential privacy, and multimatrix masking. These techniques, however, often necessitate a trade-off between trust, efficiency, and utility. This article extends a previously proposed technique called the directed infusion of data (DIOD) that ensures data privacy, allows for scalable obfuscation, and combats the risk of data leakage without compromising utility. The experiments discussed in this article examine a regression-type scenario using DIOD with the goal of preserving the inferential link between two variables. Using the point-kinetics equations, regression experiments compare the performance of a model trained using the original data to that of a model trained using the obfuscated data, which produced identical results. Our claim is further strengthened by an information theoretic proof and experiment, which showed that the inferential content between variables remains the same after obfuscation, thereby avoiding the required communication of the proprietary data.

47 - OTHER INSTRUMENTATION↗

DOE OSTI2026

New Time Integrators and Capabilities in SUNDIALS Versions 6.2.0-7.4.0

SUNDIALS is a well-established numerical library that provides robust and efficient time integrators and nonlinear solvers. This article overviews several significant improvements and new features added over the last 3 years to support scientific simulations run on high-performance computing systems. Notably, three new classes of one-step methods have been implemented: low storage Runge–Kutta, symplectic partitioned Runge–Kutta, and operator splitting. In addition, we describe new timestep adaptivity support for multirate methods, adjoint sensitivity analysis capabilities for explicit Runge–Kutta methods, additional options for Anderson acceleration in nonlinear solvers, and improved error handling and logging.

Computer science↗

DOE OSTI2024

A Roadmap for a Lightning Modeling Grand Challenge

This document is a roadmap for building an interconnected model of the physical processes that produce a lightning discharge, and its observable optical and radio signals. We call this a Lightning Modeling Grand Challenge, recognizing that significant effort and coordination of human and financial resources is required to realize the capability. The roadmap serves to outline the coordination of resources necessary to enable stitching together existing knowledge and model components to make a lightning prediction, and to test these predictions with observations. Such a capability does not currently exist. The roadmap is motivated not only by a spirit of scientific inquiry, but by practical challenges faced by US Federal and societal stakeholders. Advancements in lightning observations have outpaced our tests of integrated understanding, leaving many stakeholders unsure how to design their missions to properly detect and discriminate lightning, and unsure how to apply the sometimes-disagreeing lightning signals from diverse instruments. The time is right to connect existing theories and models to support stakeholders in understanding the signals they observe, for needs as diverse as climate monitoring, national security, weather forecasting, public safety, and protection of natural and built environments. The roadmap’s two main technical sections describe the components of a linked physical model, followed by a description of models of lightning signals and sensors that are driven by outputs from the physical model. The goal is to predict the time-varying physical properties of lightning that are self-consistent with the thunderstorm’s structure and dynamics. These lightning signals then propagate through the storm, with realistic dispersion and attenuation, to receivers on the ground or in space. At a high level, the model begins with weather (cloud) model output, including explicit prediction of the electrification of cloud particles. The cloud’s electrical structure drives a model of lightning physics, from initiation, through channel development, and discharges along those channels. Key lightning parameters, such as the temperature and currents in the channel, and their space and time distribution, are then used to produce optical and electromagnetic signal sources that propagate to modeled receivers. This architecture therefore generates a dataset suitable for comparison to existing and envisioned observing systems. The need for additional measurements and field campaigns to support model development is described. In each model sub-component, inputs, outputs, uncertainties, evaluation methods, and next steps are summarized, interleaved with references to the scientific literature. Identifying boundaries between the model sub-components aids in segmenting an integrated, complex model into practical work packages and system sub-components, allowing a diverse team to contribute and maintain the system. We estimate that at least five years of effort and a $\$$10M initial investment is necessary to make a significant step forward. Mechanisms to facilitate community coordination, including annual workshops and open-source code repositories, are described.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Adaptive Model-Free Vehicle Path-Tracking via Fast-Converging Prescribed-Time Newton-Based Extremum-Seeking Control

Model-free control (MFC) offers a simple and effective approach to automated vehicle path-tracking without requiring an explicit plant model for control law design. However, gain tuning in MFC is typically carried out through trial-and-error, which can be time-consuming and may lead to suboptimal performance. To address this limitation, extremum-seeking-based adaptive MFC has shown promise by enabling real-time adaptation of control gains, without relying on a predefined vehicle model. Nonetheless, existing ESC approaches often suffer from slow convergence. This paper integrates MFC, employing longitudinal and lateral ultra-local models of a rear-wheel-drive vehicle, with a novel prescribed-time (PT) Newton-based extremum-seeking control (ESC) strategy that ensures rapid convergence of control gains within the prescribed time. Unlike conventional gradient-based ESC methods, the PT Newton-based ESC leverages artificial delays and time-periodic gains, not only to guarantee convergence within the specified time, but also to compensate for feedback delays. Simulation results demonstrate that the proposed approach significantly improves gain adaptation speed and tracking accuracy. This work advances adaptive model-free vehicle control by offering a high-performance, delay-resilient alternative to existing ESCMFC frameworks.

Waleed khan, Muhammad [The University of Texas at ↗

NASA NTRS2000

SST Variation Due to Interactive Convective-Radiative Processes

The recent linking of Cloud-Resolving Models (CRMs) to Ocean-Mixed Layer (OML) models has provided a powerful new means of quantifying the role of cloud systems in ocean-atmosphere coupling. This is due to the fact that the CRM can better resolve clouds and cloud systems and allow for explicit cloud-radiation interaction. For example, Anderson (1997) applied an atmospheric forcing associated with a CRM simulated squall line to a 3-D OML model (one way or passive interaction). His results suggested that the spatial variability resulting from the squall forcing can last at least 24 hours when forced with otherwise spatially uniform fluxes. In addition, the sea surface salinity (SSS) variability continuously decreased following the forcing, while some of the SST variability remained when a diurnal mixed layer capped off the surface structure. The forcing used in the OML model, however, focused on shorter time (8 h) and smaller spatial scales (100-120 km). In this study, the 3-D Goddard Cumulus Ensemble Model (GCE; 512 x 512 x 23 cu km, 2-km horizontal resolution) is used to simulate convective active episodes occurring in the Western Pacific warm pool and Eastern Atlantic regions. The model is integrated for seven days, and the simulated results are coupled to an OML model to better understand the impact of precipitation and changes in the planetary boundary layer upon SST variation. We will specifically examine and compare the results of linking the OML model with various spatially-averaged outputs from GCE simulations (i.e., 2 km vs. 10-50 km horizontal resolutions), in order to help understand the SST sensitivity to multi-scale influences. This will allow us to assess the importance of explicitly simulated deep and shallow clouds, as well as the subgrid-scale effects (in coarse-model runs) upon SST variation. Results using both 1-D and 2-D OML models will be evaluated to assess the effects of horizontal advection.

Tao, W.-K.↗

DOE OSTI2025

Unexpected Breakdown of Collinear Factorisation at Leading Twist in Exclusive π 0 γ Photoproduction Due to Glauber Pinch

We demonstrate the breakdown of collinear factorisation for the exclusive photoproduction at leading twist of a pair, sensitive to both quark and gluon GPD channels. For the very first time in the case of an exclusive process, we demonstrate the breakdown of collinear factorisation through soft-to-collinear Glauber exchanges. We show that the amplitude fails to factorise due to the presence of a Glauber pinch, which has the same power counting as the standard collinear pinch. The Glauber pinch that occurs here is peculiar, since the mechanism that produces it involves two-loop integrals. This is corroborated by an explicit calculation of the gluon GPD channel to pair photoproduction, which leads to a divergent amplitude already at leading twist-2 and at leading order in . On the other hand, for processes where the gluon GPD channel is forbidden, for example when the outgoing meson is a charged pion or a rho meson, collinear factorisation works without any issues.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1988

Cosmic strings and the microwave sky. I - Anisotropy from moving strings

A method is developed for calculating the component of the microwave anisotropy around cosmic string loops due to their rapidly changing gravitational fields. The method is only valid for impact parameters from the string much smaller than the horizon size at the time the photon passes the string. The method makes it possible to calculate the temperature pattern around arbitrary string configurations numerically in terms of one-dimensional integrals. This method is applied to temperature jump across a string, confirming and extending previous work. It is also applied to cusps and kinks on strings, and to determining the temperature pattern far from a strong loop. The temperature pattern around a few loop configurations is explicitly calculated. Comparisons with the work of Brandenberger et al. (1986) indicates that they have overestimated the MBR anisotropy from gravitational radiation emitted from loops.

Stebbins, Albert↗

NASA NTRS2011

Allowing for Horizontally Heterogeneous Clouds and Generalized Overlap in an Atmospheric GCM

While fully accounting for 3D effects in Global Climate Models (GCMs) appears not realistic at the present time for a variety of reasons such as computational cost and unavailability of 3D cloud structure in the models, incorporation in radiation schemes of subgrid cloud variability described by one-point statistics is now considered feasible and is being actively pursued. This development has gained momentum once it was demonstrated that CPU-intensive spectrally explicit Independent Column Approximation (lCA) can be substituted by stochastic Monte Carlo ICA (McICA) calculations where spectral integration is accomplished in a manner that produces relatively benign random noise. The McICA approach has been implemented in Goddard's GEOS-5 atmospheric GCM as part of the implementation of the RRTMG radiation package. GEOS-5 with McICA and RRTMG can handle horizontally variable clouds which can be set via a cloud generator to arbitrarily overlap within the full spectrum of maximum and random both in terms of cloud fraction and layer condensate distributions. In our presentation we will show radiative and other impacts of the combined horizontal and vertical cloud variability on multi-year simulations of an otherwise untuned GEOS-5 with fixed SSTs. Introducing cloud horizontal heterogeneity without changing the mean amounts of condensate reduces reflected solar and increases thermal radiation to space, but disproportionate changes may increase the radiative imbalance at TOA. The net radiation at TOA can be modulated by allowing the parameters of the generalized overlap and heterogeneity scheme to vary, a dependence whose behavior we will discuss. The sensitivity of the cloud radiative forcing to the parameters of cloud horizontal heterogeneity and comparisons of CERES-derived forcing will be shown.

Lee, D.↗