Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “computational framework”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

NeuroSymbolic Approaches as a Vector for Assured Artificial Intelligence

The deployment of artificial intelligence systems in critical applications requires higher levels of assurance for safety, security, and interpretability. While neurosymbolic (NESY) approaches combining neural networks with symbolic reasoning offer potential advantages for assured AI, existing differentiable neurosymbolic frameworks face significant limitations including computational overhead and performance constraints. This report investigates the ISED (InferSampleEstimateDescend) framework as an alternative approach that enables neurosymbolic learning without requiring endtoend differentiability. We evaluate ISED’s utility for geointelligence applications by comparing neurosymbolic models against standard neural networks on aircraft classification tasks using the RarePlanes and MTARSI imagery datasets. Our results demonstrate that while ISEDbased models achieve slightly lower accuracy (89.7% vs 92.1% on RarePlanes; 91.1% vs 92.5% on MTARSI), they provide critical explainability capabilities that enable tracing incorrect predictions back to specific attribute misclassifications. We also present an automated pipeline that generates both attributeclass mappings and neurosymbolic model architectures from natural language descriptions, significantly reducing the manual effort required for NESY model deployment. These findings suggest that ISED offers a promising direction for developing assured AI systems where interpretability and reasoning transparency are prioritized alongside performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Multidisciplinary design optimization in Architecture, Engineering, and Construction: a detailed review and call for collaboration

The design of buildings has become a complex and multidisciplinary problem involving multiple conflicting objectives as architects and designers address competing technical, economic, environmental, and societal concerns. This has been driving research in Architecture, Engineering, and Construction (AEC) toward rigorous multidisciplinary decision-making frameworks that generate and evaluate numerous design alternatives using multi-objective optimization in concert with simulation and analysis models of varying fidelity and computational expense. While such frameworks are well known and widely employed in the aerospace and systems engineering domains, efforts by design professionals and researchers in the AEC field are scattered at best. In this paper, we provide a detailed review of recent developments in optimization frameworks in the AEC field and subsequently highlight how such developments are largely compartmentalized into separate domains such as structural, energy, daylighting, and other performance factors. Herein, we further discuss the technical challenges involved in concurrent coupled multidisciplinary design optimization (MDO) in the AEC field such as interoperability issues between Building Information Modeling (BIM) environments, analysis/simulation tools, and optimization frameworks. We conclude by outlining research needed for more unified modeling and simulation-based optimization frameworks to aid in complex and multidisciplinary building design processes. We also highlight the need for the identification and development of multi-fidelity simulation tools for use across multiple design phases. As such, this paper contributes a novel roadmap to leverage aerospace and systems engineering research in MDO into the field of AEC, along with a call for researchers in the MDO community to seek collaborations in AEC field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Towards Ultra-high-resolution E3SM Land Modeling on Exascale Computers

Here we present an ultra-high-resolution E3SM land model (uELM) for high-fidelity land simulations targeting new Exascale computers. After considering modeling infrastructure compatibility and ELM software features, we designed a parallel model for the uELM development targeting hybrid architectures of new US Exascale computers. We also described a function unit test framework to expedite the piece-wise code porting (with compiler directives), verification, and global variable management. Furthermore, in this study, we report an early uELM model development using OpenACC within a function unit test framework on a pre-Exascale computer, demonstrate the performance of a uLEM submodel with a 3.0-time speedup, and summarize the code porting experience regarding global variable handling, deepcopy, memory reduction, and parallel loop reconstruction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

ERF: Energy Research and Forecasting

The Energy Research and Forecasting (ERF) code is a new model that simulates the mesoscale and microscale dynamics of the atmosphere using the latest high-performance computing architectures. It employs hierarchical parallelism using an MPI+X model, where X may be OpenMP on multicore CPU-only systems, or CUDA, HIP, or SYCL on GPU-accelerated systems. ERF is built on AMReX (Zhang et al., 2019, 2021), a block-structured adaptive mesh refinement (AMR) software framework that provides the underlying performance-portable software infrastructure for block-structured mesh operations. The "energy" aspect of ERF indicates that the software has been developed with renewable energy applications in mind. In addition to being a numerical weather prediction model, ERF is designed to provide a flexible computational framework for the exploration and investigation of different physics parameterizations and numerical strategies, and to characterize the flow field that impacts the ability of wind turbines to extract wind energy. The ERF development is part of a broader effort led by the US Department of Energy's Wind Energy Technologies Office.

17 WIND ENERGY↗
DOE OSTI2023

Machine learning–assisted prediction of heat fluxes through thermally anisotropic building envelopes

Thermally anisotropic building envelope (TABE) is a novel active building envelope that can save energy use to maintain thermal comfort in buildings by redirecting heat and coolness from building envelopes to thermal loops. Finite element models (FEMs) can be used to compute the heat fluxes through TABEs, but the high computational cost of finite element simulations has prevented parametric studies and design optimizations. This paper proposes a domain knowledge–informed, finite element–based machine learning framework to reduce the computation cost for the energy management of buildings installed with TABE that uses a ground thermal loop. First, the training heat flux data set was generated by FEM simulations with different thermal loop schedules. Then, both shallow learning models (i.e., multivariate linear regression and eXtreme Gradient Boost, or XGBoost) and a deep learning model (i.e., deep neural network, or DNN) were trained to predict the heat fluxes. Domain knowledge was used for data preprocessing and feature selection. Finally, the suitability of the selected machine learning model was tested under different thermal loop schedules. Herein, the case study results showed that: (1) XGBoost can be as accurate as DNN (coefficient of determination equal to 0.81) with much less training time; (2) the annual energy cost savings for different thermal loop schedules obtained by the XGBoost-predicted and FEM-calculated heat fluxes are consistent, having a difference of only 4%; and (3) XGBoost can reduce the computation time for the annual energy analysis of the case study building with a given thermal loop schedule from around 12 h by using FEM to less than 1 min.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Consequence Based Framework for Deployment of Cloud Solutions in the Digital Energy Transition

This study proposes a framework for evaluating cloud computing deployment in the electric sector, focusing on the digital transition of energy systems. It assesses the implications of cloud technology adoption, particularly in terms of security, operational resilience, and efficiency. The paper introduces a framework for consequence-driven applied risk analysis, enabling utilities to prioritize and mitigate potential threats effectively, and responsibly deploy cloud applications. It also discusses the shared responsibility model in cloud computing, highlighting the need for collaborative security efforts. The research aims to provide utilities with a strategic assessment tool for cloud adoption, emphasizing the importance of security culture in enhancing cloud computing's role in critical infrastructure.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

The revised FLORIDyn model: implementation of heterogeneous flow and the Gaussian wake

In this paper, a new version of the FLOw Redirection and Induction Dynamics (FLORIDyn) model is presented. The new model uses the three-dimensional parametric Gaussian FLORIS model and can provide dynamic wind farm simulations at a low computational cost under heterogeneous and changing wind conditions. Both FLORIS and FLORIDyn are parametric models which can be used to simulate wind farms, evaluate controller performance and can serve as a control-oriented model. One central element in which they differ is in their representation of flow dynamics: FLORIS neglects these and provides a computationally very cheap approximation of the mean wind farm flow. FLORIDyn defines a framework which utilizes this low computational cost of FLORIS to simulate basic wake dynamics. This is achieved by creating so-called observation points (OPs) at each time step at the rotor plane which inherit the turbine state. In this work, we develop the initial FLORIDyn framework further considering multiple aspects. The underlying FLORIS wake model is replaced by a Gaussian wake model. The distribution and characteristics of the OPs are adapted to account for the new parametric model but also to take complex flow conditions into account. To achieve this, a mathematical approach is developed to combine the parametric model and the changing, heterogeneous world conditions and link them with each OP. We also present a computationally lightweight wind field model to allow for a simulation environment in which heterogeneous flow conditions are possible. FLORIDyn is compared to Simulator for Offshore Wind Farm Applications (SOWFA) simulations in three- and nine-turbine cases under static and changing environmental conditions. The results show a good agreement with the timing of the impact of upstream state changes on downstream turbines. They also show a good agreement in terms of how wakes are displaced by wind direction changes and when the resulting velocity deficit is experienced by downstream turbines. A good fit of the mean generated power is ensured by the underlying FLORIS model. In the three-turbine case, FLORIDyn simulates 4 s simulation time in 24.49 ms computational time. The resulting new FLORIDyn model proves to be a computationally attractive and capable tool for model-based dynamic wind farm control.

17 WIND ENERGY↗
DOE OSTI2022

SPEL: Software tool for Porting E3SM Land Model with OpenACC in a Function Unit Test Framework

Most high-end computers adopt hybrid architecture, porting a large-scale scientific code onto accelerators is necessary. The paper presents a generic method for porting large-scale scientific code onto accelerators using compiler directives within a modularized function unit test platform. We have implemented the method and designed a software tool (SPEL) to port the E3SM Land Model (ELM) onto the GPUs in the Summit computer. SPEL automatically generates GPU-ready test modules for all ELM functions, such as CanopyFlux, SoilTemperature, and EcosystemDynamics. SPEL breaks the ELM into a collection of standalone unit test programs for easy code verification and further performance improvement. We further optimize several ELM test modules with advanced techniques, including memory reduction, reconstructed parallel loops, and asynchronous GPU kernel launch. We hope our study will inspire new toolkit developments that expedite large-scale scientific code porting with compiler directives.

Schwartz, Peter↗
DOE OSTI2020

OpenGraphGym: A Parallel Reinforcement Learning Framework for Graph Optimization Problems

This paper presents an open-source, parallel AI environment (named OpenGraphGym) to facilitate the application of reinforcement learning (RL) algorithms to address combinatorial graph optimization problems. This environment incorporates a basic deep reinforcement learning method, and several graph embeddings to capture graph features, it also allows users to rapidly plug in and test new RL algorithms and graph embeddings for graph optimization problems. This new open-source RL framework is targeted at achieving both high performance and high quality of the computed graph solutions. This RL framework forms the foundation of several ongoing research directions, including 1) benchmark works on different RL algorithms and embedding methods for classic graph problems; 2) advanced parallel strategies for extreme-scale graph computations, as well as 3) performance evaluation on real-world graph solutions.

Zheng, Weijian↗
DOE OSTI2022

Spectral quadrature for the first principles study of crystal defects: Application to magnesium

In this work, we present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing non-local pseudopotentials, local reformulation of electrostatics, and truncation of the spatial Kohn-Sham Hamiltonian, and the Linear Scaling Spectral Quadrature method to solve for the pointwise electronic fields in real-space and the non-local component of the atomic force, we develop a parallel finite difference framework suitable for distributed memory computing architectures to simulate non-periodic systems embedded in a bulk environment. Choosing examples from magnesium-aluminum alloys, we first demonstrate the convergence of energies and forces with respect to spectral quadrature polynomial order, and the width of the spatially truncated Hamiltonian. Next, we demonstrate the parallel scaling of our framework, and show that the computation time and memory scale linearly with respect to the number of atoms. Next, we use the developed framework to simulate isolated point defects and their interactions in magnesium-aluminum alloys. Our findings conclude that the binding energies of divacancies, Al solute-vacancy and two Al solute atoms are anisotropic and are dependent on cell size. Furthermore, the binding is favorable in all three cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Secure API-Driven Research Automation to Accelerate Scientific Discovery

The Secure Scientific Service Mesh (S3M) provides API-driven infrastructure to accelerate scientific discovery through automated research workflows. By integrating near real-time streaming capabilities, intelligent workflow orchestration, and fine-grained authorization within a service mesh architecture, S3M enables secure and flexible programmatic access to high performance computing (HPC) resources. This framework allows intelligent agents and experimental facilities to dynamically provision resources and execute complex workflows, accelerating experimental lifecycles, and enabling AI-augmented autonomous science. S3M establishes a modern foundation for scientific computing infrastructure that significantly reduces traditional barriers between researchers, computational resources, and experimental facilities.

Skluzacek, Tyler [ORNL] (ORCID:0000000322424931)↗
DOE OSTI2024

Flag Gadgets Based on Classical Codes

Fault-tolerant syndrome extraction is a key ingredient in implementing fault-tolerant quantum computation. While conventional methods use a number of extra qubits that are linear in the weight of the syndrome, several improvements have been introduced using flag gadgets. In this work, we develop a framework to design flag gadgets using classical codes. Using this framework, we show how to perform fault-tolerant syndrome extraction for any stabilizer code with arbitrary distance using exponentially fewer qubits than conventional methods when qubit measurement and reset are relatively slow compared to a round of error correction. In particular, our method requires only ( 2 t + 1 ) t ⌈ log 2 ( w ) ⌉ flag qubits to fault-tolerantly measure a weight- w stabilizer. We further take advantage of the saving provided by our construction to fault-tolerantly measure multiple stabilizers using a single gadget and show that it maintains the same exponential advantage when it is used to fault-tolerantly extract the syndromes of quantum low-density parity-check codes. Using the developed framework, we perform computer-assisted search to find several small examples where our constructions reduce the number of qubits required. These small examples may be relevant to near-term experiments on small-scale quantum computers. Published by the American Physical Society 2024

Anker, Benjamin↗
DOE OSTI2024

Q4Q: Quantum Computation for Quantum Prediction of Materials and Molecular Properties

We aim at exploring the potential of quantum computation to solve practical problems that are currently targeted by “traditional” high performance computing (HPC). Along the way, we will develop theoretical frameworks and algorithmic strategies. We propose computational research activities that will advance the application of quantum computers to selected materials/molecular properties: (1) Band structure of solids; (2) Molecular electronic/vibronic properties; (3) Free energies and phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural Simluation Toolkit (SST) v.11.0

The SST provides a parallel framework to perform system simulation of computer architectures to determine their performance and power consumption. Additionally, the SST contains basic models of a computer processor, and interconnect and can connect to an external memory simulator (DRAMSim II). The SST framework provides a simple interface by which other computer simulation models can be combined under a common parallel discrete event-based simulation environment. This allows design exploration of future architectures, analysis of how current computer programs will function on future architectures. The SST provides a parallel discrete event simulation framework, including partitioning and object distribution over MPI. It also provides a mechanism by which components can report their power consumption for analysis.

Rodrigues, ArunF.↗
DOE OSTI2024

AMReX and pyAMReX: Looking beyond the exascale computing project

AMReX is a software framework for the development of block-structured mesh applications with adaptive mesh refinement (AMR). AMReX was initially developed and supported by the AMReX Co-Design Center as part of the U.S. DOE Exascale Computing Project (ECP), and is continuing to grow post-ECP. In addition to adding new functionality and performance improvements to the core AMReX framework, we have also developed a Python binding, pyAMReX, that provides a bridge between AMReX-based application codes and the data science ecosystem. pyAMReX provides zero-copy application GPU data access for AI/ML, in situ analysis and application coupling, and enables rapid, massively parallel prototyping. In this paper we review the overall functionality of AMReX and pyAMReX, focusing on new developments, new functionality, and optimizations of key operations. We also summarize capabilities of ECP projects that used AMReX and provide an overview of new, non-ECP applications.

Myers, Andrew↗