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DOE OSTI2025

LatticeAnalytics: Strut-Level Visualization and Inspection of Additively Manufactured Lattice Structures

Additive manufacturing (AM) is revolutionizing the production of custom components with complex internal geometries, essential for high-performance applications in diverse fields such as medicine and defense. These AM parts optimize strength while minimizing weight by utilizing internal lattice structures consisting of large quantities of small interconnected struts. However, the complexity of these structures, combined with the challenges of using X-ray Computed Tomography (XCT) data, makes validation of part reliability difficult. This ultimately inhibits the development of novel parts for our collaborating material scientists. Here, we introduce LatticeAnalytics, a novel framework specifically designed for visual inspection of defects in these lattice structures. Our framework offers an end-to-end solution that includes the data management of XCT scans, enables remote access for geographically dispersed teams through a web-based dashboard, and incorporates novel visualizations. Our analysis is facilitated by a coarse alignment between the lattice’s nominal model, a spatial graph, and the XCT data. We employ a simple VR-based approach for fast and rough alignment, followed by an offline registration and identification of the struts. With the nodes and struts aligned and identified in the volume, our framework allows querying of subvolumes containing a single strut at multiple resolutions. This avoids computation over the entire lattice and also allow for easy parallelization of down-stream computations, such as strut-specific metrics. To depict a fast overview of the strut quality, we introduce two innovative visual encodings, crucial for our collaborators’ research in creating novel AM parts: the Contour View and the Roughness Map, which depict critical geometrical and surface features of individual struts in standardized two 2D views. We evaluated the integrated system through expert interviews. The feedback confirms the framework’s practicality and its effectiveness in enhancing current inspection workflows. It solves major bottlenecks for our collaborators, ultimately helping them create novel parts with advanced properties.

Miao, Haichao [Lawrence Livermore National Laborat↗

NASA NTRS2011

Generic, Extensible, Configurable Push-Pull Framework for Large-Scale Science Missions

The push-pull framework was developed in hopes that an infrastructure would be created that could literally connect to any given remote site, and (given a set of restrictions) download files from that remote site based on those restrictions. The Cataloging and Archiving Service (CAS) has recently been re-architected and re-factored in its canonical services, including file management, workflow management, and resource management. Additionally, a generic CAS Crawling Framework was built based on motivation from Apache s open-source search engine project called Nutch. Nutch is an Apache effort to provide search engine services (akin to Google), including crawling, parsing, content analysis, and indexing. It has produced several stable software releases, and is currently used in production services at companies such as Yahoo, and at NASA's Planetary Data System. The CAS Crawling Framework supports many of the Nutch Crawler's generic services, including metadata extraction, crawling, and ingestion. However, one service that was not ported over from Nutch is a generic protocol layer service that allows the Nutch crawler to obtain content using protocol plug-ins that download content using implementations of remote protocols, such as HTTP, FTP, WinNT file system, HTTPS, etc. Such a generic protocol layer would greatly aid in the CAS Crawling Framework, as the layer would allow the framework to generically obtain content (i.e., data products) from remote sites using protocols such as FTP and others. Augmented with this capability, the Orbiting Carbon Observatory (OCO) and NPP (NPOESS Preparatory Project) Sounder PEATE (Product Evaluation and Analysis Tools Elements) would be provided with an infrastructure to support generic FTP-based pull access to remote data products, obviating the need for any specialized software outside of the context of their existing process control systems. This extensible configurable framework was created in Java, and allows the use of different underlying communication middleware (at present, both XMLRPC, and RMI). In addition, the framework is entirely suitable in a multi-mission environment and is supporting both NPP Sounder PEATE and the OCO Mission. Both systems involve tasks such as high-throughput job processing, terabyte-scale data management, and science computing facilities. NPP Sounder PEATE is already using the push-pull framework to accept hundreds of gigabytes of IASI (infrared atmospheric sounding interferometer) data, and is in preparation to accept CRIMS (Cross-track Infrared Microwave Sounding Suite) data. OCO will leverage the framework to download MODIS, CloudSat, and other ancillary data products for use in the high-performance Level 2 Science Algorithm. The National Cancer Institute is also evaluating the framework for use in sharing and disseminating cancer research data through its Early Detection Research Network (EDRN).

Foster, Brian M.↗

DOE OSTI2025

CUDO: closed-form universal dwell-time optimization for computer-controlled optical surfacing

Precision optical figuring demands fast and accurate dwell time optimization to reach nanometer- and sub-nanometer-level accuracy in next-generation optical systems. We introduce CUDO (closed-form universal dwell-time optimization), the first, to the best of our knowledge, unified closed-form analytical framework that supports both function-form and matrix-form dwell time models in computer-controlled optical surfacing (CCOS). In contrast to traditional methods, which rely on iterative optimization and hyperparameter tuning, our framework derives direct analytical solutions with no adjustable parameters. This approach unifies the solution principles of existing methods within a single mathematical model, delivering three key advantages: (1) accuracy on par with, or superior to, iterative solvers, (2) substantial reduction in computation time, and (3) numerical robustness. Comparative studies with prior art confirm that closed-form solutions achieve equivalent residual error while removing runtime bottlenecks. By simplifying the implementation and enabling real-time, scalable deployment, CUDO establishes a practical foundation for future deterministic fabrication of large-aperture and high-performance optics.

36 MATERIALS SCIENCE↗

DOE OSTI2025

MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials

Here, we present MS25, a benchmark data set for evaluating machine learning interatomic potentials (MLIPs) across diverse materials-relevant systems including MgO surfaces, liquid water, zeolites, a catalytic Pt surface reaction, high-entropy alloys (HEAs), and disordered Zr-oxides. Five MLIP architectures (MACE, NequIP, Allegro, MTP, and Torch-ANI) are trained and tested, focusing not only on traditional metrics (energies, forces, and stresses) but also explicitly validating derived physical observables such as lattice constants, volumes, and reaction barriers. We find that most models reach comparable accuracy on standard error metrics across the simple systems, although equivariant MLIPs offer 1.5–2× improvements over nonequivariant MLIPs in energy and force error for structurally complex or compositionally disordered environments such as HEAs and Zr–O systems. Our analysis highlights that low errors in energy and force predictions do not guarantee reliable observables, emphasizing the necessity of explicit validation. We demonstrate limitations in cross-framework transferability, as models trained on one zeolite framework (CHA) fail to reliably generalize to predictions of structurally distinct frameworks (e.g., MFI). Size-extensive tests show some dependence on system size for MgO, resulting from forced periodicity. The HEA and Zr–O data sets are identified as challenging tests for future benchmarks and MLIP model architecture developments as they show significant differentiation in error between MLIP architectures and are still relatively difficult at 1000 training images. Moving forward, we recommend that benchmarking efforts shift their focus from marginal accuracy improvements in energy and force errors toward identifying and understanding model failure modes, rigorously assessing transferability, and evaluating how their errors affect observable predictions. For researchers looking to choose an MLIP architecture, we suggest selecting equivariant MLIP architectures if the complexity of the system is a challenge. For simple materials problems, auxiliary features such as integration with molecular dynamics engines, trade-offs between computational data set generation cost vs MLIP inference speed, and framework integration may play a more important decision factor than small differences in error metrics that are unlikely to matter for production-level research.

chemical structure↗

DOE OSTI2025

Learning and discovering multiple solutions using physics-informed neural networks with random initialization and deep ensemble

In this work we explore the capability of physics-informed neural networks (PINNs) to discover multiple solutions. Many real-world phenomena governed by nonlinear differential equations (DEs), such as fluid flow, exhibit multiple solutions under the same conditions, yet capturing this solution multiplicity remains a significant challenge. A key difficulty lies in providing appropriate initial conditions or guesses, as widely used time-marching schemes and Newton’s method are highly sensitive to these choices when solving complex computational problems. While machine learning models, particularly PINNs, have shown promise in solving DEs, their ability to capture multiple solutions remains underexplored. In this work, we propose a simple and practical approach using PINNs to learn and discover multiple solutions. We first demonstrate that PINNs, when combined with random initialization and deep ensemble method—originally developed for uncertainty quantification—can effectively uncover multiple solutions to nonlinear ordinary and partial DEs. Although training large ensembles of PINNs may appear computationally demanding, this can be done efficiently using vectorization techniques supported by modern deep learning frameworks, allowing many networks to be trained simultaneously. Our approach highlights the critical role of initialization in shaping solution diversity, addressing an often-overlooked aspect of machine learning for scientific computing. Furthermore, we propose utilizing PINN-generated solutions as initial conditions or initial guesses for conventional numerical solvers to enhance accuracy and efficiency in capturing multiple solutions. Extensive numerical experiments, including the Allen–Cahn equation and cavity flow, where our approach successfully identifies both stable and unstable solutions, validate the effectiveness of our method. These findings establish a general and efficient framework for addressing solution multiplicity in nonlinear DEs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

A Scaling Study for Incompressible Multispecies Solver in Vertex-CFD

Multispecies incompressible flows occur widely in engineering and environmental applications, such as chemical reactors, fuel cells, ocean mixing, and biomedical systems. However, accurately resolving the complex transport and mixing phenomena associated with multiple interacting species remains computationally challenging, especially for large-scale problems. In this study, we present a robust, high-performance computing--enabled multispecies incompressible Navier–Stokes solver integrated within the Vertex-CFD framework. Our solver employs a fully coupled, implicit, finite element--based formulation that accurately captures the advection, diffusion, and interaction of multiple species in incompressible flows by leveraging the Kokkos library for parallel computing to achieve high computational efficiency. For pressure coupling, the entropically damped artificial compressibility method is utilized. We validated the solver against canonical test cases, including multispecies advection, diffusion, and Bateman systems; the results demonstrate second- and third-order spatial accuracy and consistent convergence. Additionally, we demonstrated the strong and weak scaling study results obtained on the leadership-class high-performance computing system, Frontier at Oak Ridge National Laboratory.

Oz, Furkan [ORNL] (ORCID:0000000265831724)↗

DOE OSTI2024

SmartFuse: Reconfigurable Smart Switches to Accelerate Fused Collectives in HPC Applications

Communication switches have sometimes been augmented to process collectives (e.g., the IBM BlueGene project and the Mellanox SHArP switch). In this work, we find that there is a great acceleration opportunity through the further augmentation of switches to accelerate more complex functions that combine communication with computation. We consider three types of such functions. The first is fully-fused collectives built by fusing multiple existing collectives like Allreduce with Alltoall. The second is semi-fused collectives built by combining a collective with another computation. The third we refer to as higher-order collectives built by combining multiple computations and communications, such as to perform matrix-matrix multiply (PGEMM). In this work, we propose a framework called SmartFuse to accelerate fused collective functions. The core of SmartFuse is a reconfigurable smart switch to support these operations. The semi/fully fused collectives are implemented with a CGRAlike architecture, while higher-order collectives are implemented with a more specialized computational unit that can also schedule communication. Supporting our framework is software to evaluate and translate relevant parts of the input program, compile them into a control data flow graph, and then map this graph to the switch hardware. The proposed framework, once deployed, has the strong potential to accelerate existing HPC applications transparently by encapsulation within an MPI implementation. Experimental results show that this approach improves the performance of the PGEMM kernel, MINIFE, and AMG by, on average, 94%, 15%, and 13%, respectively.

Haghi, Pouya↗

NASA NTRS2023

Unsteady RANS and Scale Resolving Simulations of Open Rotor Noise

Computational simulations using structured curvilinear overset grids with the Launch Ascent and Vehicle Aerodynamics (LAVA) framework are presented for predicting the aerodynamic and aeroacoustic behavior of a contra-rotating open rotor (CROR) propulsion system using a newly developed and computationally efficient sliding mesh technique. A comprehensive evaluation of two turbulence closure treatments is carried out as part of the scope of this work: Unsteady Reynolds-Averaged Navier-Stokes Simulation (URANS), and Hybrid RANS/LES (HRLES). The computed results are then validated against existing experimental measurements at both the nominal take-off and cruise flight conditions. To propagate the noise generated by the near-field CROR system, aeroacoustic analysis based on a frequency-domain permeable surface Ffowcs Williams-Hawkings (FW-H) approach is applied.

ARMD↗

NASA NTRS2023

Unsteady RANS and Scale Resolving Simulations of Open Rotor Noise

ARMD↗

NASA NTRSDate not supplied

Scale Resolving Simulations of Contra Rotating Open Rotor Noise Prediction

The development of breakthrough open-rotor propulsion systems that meet performance, fuel efficiency, and noise requirements for commercial viability relies heavily on the availability of reliable and computationally efficient aerodynamic performance and noise prediction tools.This investigation showcases the proficiency of the structured curvilinear overset grid Computational Fluid Dynamics solver implemented in the Launch, Ascent, and Vehicle Aerodynamics framework for predicting the aerodynamic and aeroacoustic characteristics of a Contra-RotatingOpen Rotor propulsion system. Additionally, the study includes comprehensive sensitivity analyses employing a Hybrid Reynolds-Averaged Navier-Stokes/Large Eddy Simulation - based scale-resolving turbulence closure treatment. The computed results are validated through comparison with existing experimental measurements.

ARMD↗

NASA NTRS1987

Discrete element weld model, phase 2

A numerical method was developed for analyzing the tungsten inert gas (TIG) welding process. The phenomena being modeled include melting under the arc and the flow in the melt under the action of buoyancy, surface tension, and electromagnetic forces. The latter entails the calculation of the electric potential and the computation of electric current and magnetic field therefrom. Melting may occur at a single temperature or over a temperature range, and the electrical and thermal conductivities can be a function of temperature. Results of sample calculations are presented and discussed at length. A major research contribution has been the development of numerical methodology for the calculation of phase change problems in a fixed grid framework. The model has been implemented on CHAM's general purpose computer code PHOENICS. The inputs to the computer model include: geometric parameters, material properties, and weld process parameters.

Prakash, C.↗

NASA NTRSDate not supplied

A Flexible Multibody Framework for Space Launch System Liftoff with Umbilical Separations

ICPSU clearances to the lifting SLS vehicle were computed utilizing a coupled system nonlinear simulation approach in order to accurately capture the impact of system flexibilities, SLS forcing functions, pad separation (twang), ML dynamics and timings • i.e., integrate ICPSU model into a SLS nonlinear Coupled Loads Analysis (CLA) This required utilizing a flexible multibody framework for the CLA and the integration of large displacements/rotations capabilities into that CLA • Gantry rotation • Disconnect and retraction of flexible hoses

Arya Majed↗

DOE OSTI2025

Temperature Field Reconstruction of Surfaces Heated Through Radiative Heat Transfer Using Convolutional Neural Networks

Microreactors could play a crucial role in decarbonizing our energy portfolio. However, their development and implementation come with specific challenges, particularly regarding cost. Due to their compact size and the harsh operational environment, collecting real-time data on reactor operation can be challenging. Many probe designs are unable to withstand extreme conditions (e.g., temperature, radiation) in the reactor. In this context, using convolutional neural networks (CNNs) can pave the way for developing a nonintrusive approach that relies solely on ex-core sensors. A well-trained physics-informed CNN can reconstruct the distribution of a given physical quantity over a domain using only a few sensors, allowing us to reconstruct the desired field distribution even in a limited space or complex geometries where a large array of sensors is impractical. In this work, we present the initial steps toward developing a real-time tool for monitoring the thermal behavior of nuclear reactor pressure vessels. Based on an experimental setup, a computational model using the Multiphysics Object-Oriented Simulation Environment (moose) framework was built, where the Ray Tracing and Heat Conduction modules were used to evaluate the temperature distribution over a convex metal surface heated through radiative heat transfer. This metal surface represents a section of a heated nuclear reactor vessel wall. The model also accounts for solid mechanics physics through the moose Solid Mechanics module. In situ experimental data, acquired from a Texas A&M facility, were used to validate the computational model. Part of the data generated by the moose model was used to train the convolutional neural network to reconstruct the vessel wall's outer surface temperature. The CNN generalization was then compared against the experimental and computational data.

Aldeia Machado, Luiz Carlos↗

DOE OSTI2025

Enriched immersed finite element and isogeometric analysis: algorithms and data structures

Immersed finite element methods provide a convenient analysis framework for problems involving geometrically complex domains, such as those found in topology optimization and microstructures for engineered materials. However, their implementation remains a major challenge due to, among other things, the need to apply nontrivial stabilization schemes and generate custom quadrature rules. This article introduces the robust and computationally efficient algorithms and data structures comprising an immersed finite element preprocessing framework. The input to the preprocessor consists of a background mesh and one or more geometries defined on its domain. The output is structured into groups of elements with custom quadrature rules formatted such that common finite element assembly routines may be used without or with only minimal modifications. The key to the preprocessing framework is the construction of material topology information, concurrently with the generation of a quadrature rule, which is then used to perform enrichment and generate stabilization rules. While the algorithmic framework applies to a wide range of immersed finite element methods using different types of meshes, integration, and stabilization schemes, the preprocessor is presented within the context of the extended isogeometric analysis. This method utilizes a structured B-spline mesh, a generalized Heaviside enrichment strategy considering the material layout within individual basis functions’ supports, and face-oriented ghost stabilization. Using a set of examples, the effectiveness of the enrichment and stabilization strategies is demonstrated alongside the preprocessor’s robustness in geometric edge cases. Additionally, the performance and parallel scalability of the implementation are evaluated.

Computer implementation↗

DOE OSTI2026

Goal-oriented real-time Bayesian inference for linear autonomous dynamical systems with application to digital twins for tsunami early warning

We present a goal-oriented framework for constructing digital twins with the following properties: (1) they employ discretizations of high-fidelity partial differential equation (PDE) models governed by autonomous dynamical systems, leading to large-scale forward problems; (2) they solve a linear inverse problem to assimilate observational data to infer uncertain model components followed by a forward prediction of the evolving dynamics; and (3) the entire end-to-end, data-to-inference-to-prediction computation is carried out without approximation and in real time through a Bayesian framework that rigorously accounts for uncertainties. Several challenges must be overcome to realize this framework, including the large scale of the forward problem, the high dimensionality of the parameter space, and for a class of problems including those we target, the slow decay of the singular values of the parameter-to-observable map. Here we introduce a methodology to overcome these challenges by exploiting the autonomous structure of the forward model to decompose the solution of the inverse problem into a one-time-only offline phase in which the PDE model is solved a limited number of times (equal to the number of sensors), and an online phase that maps well onto GPUs and computes the parameter inference and prediction of quantities of interest in real time, given observational data. Our ultimate goal is to apply this framework to construct digital twins for subduction zones, including Cascadia, to provide early warning for tsunamis generated by megathrust earthquakes. To this end, we demonstrate how our methodology can be used to employ seafloor pressure observations, along with the coupled acoustic–gravity wave equations, to infer the earthquake-induced spatiotemporal seafloor motion (discretized with $\mathscr{O}$ (10 9 ) parameters) and forward predict the tsunami propagation. We present results of an end-to-end inference, prediction, and uncertainty quantification for a representative test problem with $\mathscr{O}$ (10 8 ) inversion parameters for which goal-oriented Bayesian inference is accomplished exactly and in real time, that is, in a matter of seconds.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

A physics-constrained neural ordinary differential equations approach for robust learning of stiff chemical kinetics

The high computational cost associated with solving for detailed chemistry poses a significant challenge for predictive computational fluid dynamics (CFD) simulations of turbulent reacting flows. While deep learning techniques have been explored to develop faster surrogate models, they often fail to integrate reliably with CFD solvers. This instability arises because traditional deep learning approaches optimize for training error without ensuring compatibility with ordinary differential equation (ODE) solvers, resulting in accumulation of errors over time. Recently, neuralODE (NODE) based approaches have been shown to be a promising technique to emulate and accelerate detailed chemistry computations. Here, in the present work, we extend this NODE framework for stiff chemical kinetics by incorporating mass conservation constraints directly into the loss function during training. This ensures that the total mass as well as the individual elemental species masses are conserved in an a-posteriori manner. Proof-of-concept studies are performed with the novel physics-constrained NODE (PC-NODE) approach for homogeneous autoignition of hydrogen-air mixture over a range of composition and thermodynamic conditions. It is demonstrated that the PC-NODE framework not only improves the physical consistency of the resulting data-driven model with respect to mass conservation criteria, but also improves training efficiency. PC-NODE is shown to achieve 2–100× speedup relative to the hydrogen-air detailed chemical mechanism depending on the type of the ODE solver (implicit or explicit) used during autoregressive inference tests. Lastly, a-posteriori studies are performed wherein the trained PC-NODE model is coupled with a CFD solver. It is shown that higher accuracy is achieved with PC-NODE relative to the purely data-driven NODE approach. Moreover, PC-NODE also exhibits robustness and generalizability to unseen initial conditions from within (interpolative capability) as well as outside (extrapolative capability) the training regime.

computational combustion↗

DOE OSTI2024

Effective many-body interactions in reduced-dimensionality spaces through neural network models

Accurately describing properties of challenging problems in physical sciences often requires complex mathematical models that are unmanageable to tackle head on. Therefore, developing reduced-dimensionality representations that encapsulate complex correlation effects in many-body systems is crucial to advance the understanding of these complicated problems. However, a numerical evaluation of these predictive models can still be associated with a significant computational overhead. To address this challenge, in this paper we discuss a combined framework that integrates recent advances in the development of active-space representations of coupled cluster (CC) downfolded Hamiltonians with neural network approaches. The primary objective of this effort is to train neural networks to eliminate the computationally expensive steps required for evaluating hundreds or thousands of Hugenholtz diagrams, which correspond to multidimensional tensor contractions necessary for evaluating a many-body form of downfolded effective Hamiltonians. Using small molecular systems (the H 2 O and HF molecules) as examples, we demonstrate that training neural networks employing effective Hamiltonians for a few nuclear geometries of molecules can accurately interpolate or extrapolate their forms to other geometrical configurations characterized by different intensities of correlation effects. We also discuss differences between effective interactions that define CC downfolded Hamiltonians with those of bare Hamiltonians defined by Coulomb interactions in the active spaces. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Accelerated Depth Computation for Surface Boxplots with Deep Learning

Functional depth is a well-known technique used to derive descriptive statistics (e.g., median, quartiles, and outliers) for 1D data. Surface boxplots extend this concept to ensembles of images, helping scientists and users identify representative and outlier images. However, the computational time for surface boxplots increases cubically with the number of ensemble members, making it impractical for integration into visualization tools. In this paper, we propose a deep-learning solution for efficient depth prediction and computation of surface boxplots for time-varying ensemble data. Our deep learning framework accurately predicts member depths in a surface boxplot, achieving average speedups of 6X on a CPU and 15X on a GPU for the 2D Red Sea dataset with 50 ensemble members compared to the traditional depth computation algorithm. Our approach achieves at least a 99% level of rank preservation, with order flipping occurring only at pairs with extremely similar depth values that pose no statistical differences. This local flipping does not significantly impact the overall depth order of the ensemble members.

Han, Mengjiao↗