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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Spin-informed universal graph neural networks for simulating magnetic ordering

The screening and discovery of magnetic materials are hindered by the computational cost of first-principles density-functional theory (DFT) calculations required to find the ground state magnetic ordering. Although universal machine-learning interatomic potentials (uMLIPs), also known as atomistic foundation models, offer high-fidelity models of many atomistic systems with significant speedup, they currently lack the inputs required for predicting magnetic ordering. In this work, we present a data-efficient, spin-informed graph neural network framework that incorporates spin degrees of freedom as inputs and preserves physical symmetries, extending the functionality of uMLIPs to simulate magnetic orderings. This framework speeds up DFT calculations through better initial guesses for magnetic moments, determines the ground-state ordering of bulk materials and even generalizes to magnetic ordering in surfaces. Furthermore, we implement a closed-loop anomaly detection approach that effectively addresses the classic "chicken-and-egg" problem of creating a high-quality dataset while developing a uMLIP, unearthing anomalies in large benchmark datasets and boosting model accuracy.

Xu, Wenbin↗
DOE OSTI2018

Quantum neural networks to simulate many-body quantum systems

We conduct experimental simulations of many-body quantum systems using a hybrid classical-quantum algorithm. In our setup, the wave function of the transverse field quantum Ising model is represented by a restricted Boltzmann machine. This neural network is then trained using variational Monte Carlo assisted by a D -wave quantum sampler to find the ground-state energy. Our results clearly demonstrate that already the first generation of quantum computers can be harnessed to tackle nontrivial problems concerning physics of many-body quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2010

Modeling the Information Age Combat Model: An Agent-Based Simulation of Network Centric Operations

The Information Age Combat Model (IACM) was introduced by Cares in 2005 to contribute to the development of an understanding of the influence of connectivity on force effectiveness that can eventually lead to quantitative prediction and guidelines for design and employment. The structure of the IACM makes it clear that the Perron-Frobenius Eigenvalue is a quantifiable metric with which to measure the organization of a networked force. The results of recent experiments presented in Deller, et aI., (2009) indicate that the value of the Perron-Frobenius Eigenvalue is a significant measurement of the performance of an Information Age combat force. This was accomplished through the innovative use of an agent-based simulation to model the IACM and represents an initial contribution towards a new generation of combat models that are net-centric instead of using the current platform-centric approach. This paper describes the intent, challenges, design, and initial results of this agent-based simulation model.

Deller, Sean↗
DOE OSTI2023

Comparison of quantum advantage experiments using random circuit sampling

Random circuit sampling, the task of sampling bit strings from a random unitary operator, has been implemented to demonstrate quantum advantage on the Sycamore quantum processor with 53 qubits and on the Zuchongzhi quantum processor with 56 and 61 qubits. Recently, it was claimed that classical computers using tensor network simulation could catch on to current noisy quantum processors for random circuit sampling. While the linear cross-entropy benchmark fidelity was used to certify all these claims, it may not capture statistical properties of outputs in detail. Here, we compare the bit strings sampled from classical computers using tensor network simulation by Pan et al. [F. Pan, K. Chen, and P. Zhang, Phys. Rev. Lett. 129, 090502 (2022)] and by Kalachev et al. [G. Kalachev, P. Panteleev, P. Zhou, and M.-H. Yung, arXiv:2112.15083] with the bit strings from the Sycamore quantum processor. It is shown that all of Kalachev et al.'s samples passed the NIST random number tests. The heat maps of bit strings show that Pan et al.'s and Kalachev et al.'s samples are quite different from the Sycamore or Zuchongzhi samples. The analysis with the Marchenko-Pastur distribution and the Wasssertein distances demonstrates that Kalachev et al.'s samples are statistically closer to the Sycamore samples than Pan et al.'s while the three datasets have similar values for the linear cross-entropy fidelity. In conclusion, our finding implies that further study is needed to certify or beat the claims of quantum advantage using random circuit sampling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Chapter 4: Physically informed deep learning networks for simulating microstructure evolution of 3D polycrystals

As discussed in the previous chapter, high energy diffraction microscopy (HEDM) is used to study the micromechanical evolution of a material during in situ loading. HEDM experiments have been used to verify crystal plasticity (CP) simulations [119, 91, 90, 120], for experimental planning, material design, and to further analyze experimental results. However, Fast Fourier transform-based CP (CP-FFT) or finite element-based CP (CP-FE) methods are often too slow to be used in real-time during an experiment. CP-FFT is faster than CP-FE simulations due to the absence of meshing, but can still take hours to simulate the response of a single volume depending on the size and number of strain steps [127]. Reducing computation time would create a larger exploration space in planning and design, and enable faster analysis of experimental results and real-time feedback during an experiment. This research expands upon previous works to develop a workflow for predicting the full-field evolution of a 3D polycrystal. The workflow is simplified from previous works to predict only orientation and elastic strain tensors (from which stress tensors are calculated). The network is physically informed through loss functions and network architecture for a more robust model. The orientation predictions are informed about the cubic crystal symmetry of the material by incorporating disorientation and misorientation information into the network architecture and loss. The Von Mises stress is used to enforce the correct stress-strain trends in the strain tensor predictions. Additional total strain steps from the elastic and elastoplastic region are included to better capture the stress-strain evolution at smaller total strain steps. Material and hardening parameters are additional inputs into the networks to further inform the network and to study the network’s ability to predict different materials other than those used for training.

36 MATERIALS SCIENCE↗
DOE OSTI2025

DISTRI: Distributed Multi-Facility HPC Simulator (DISTRI) v2.1

DISTRI is an advanced network simulator designed for multi-facility computational infrastructures with agentic behavior. It simulates HPC facilities where computational resources act as autonomous agents, making intelligent decisions about job scheduling, load balancing, and resource allocation. The simulator focuses on developing and testing decentralized algorithms that promote resilience and efficiency in multi-facility environments. Key Features: - Agentic Resource Behavior: Processors and DTNs act as autonomous agents with decision-making capabilities - Pheromone-Based Load Balancing: Decentralized load balancing inspired by ant colony optimization - Dual Topology Support: Mesh (normal operations) and Dumbell (network testing) topologies - Comprehensive TCP Simulation: Realistic TCP implementations with multiple congestion control algorithms - Failure Resilience Testing: Processor failure simulation with automatic job reassignment - Extensive Visualization: Detailed performance analysis and metrics collection - Research-Ready: Designed for algorithm development and benchmarking

Bez, Jean Luca [Lawrence Berkeley National Laborat↗
NASA NTRS1991

Use of simulated neural networks of aerial image classification

The utility of one layer neural network in aerial image classification is examined. The network was trained with the delta rule. This method was shown to be useful as a classifier in aerial images with good resolution. It is fast, it is easy to implement, because it is distribution-free, nothing about statistical distribution of the data is needed, and it is very efficient as a boundary detector.

Medina, Frances I.↗
NASA NTRS1993

Program Helps Simulate Neural Networks

Neural Network Environment on Transputer System (NNETS) computer program provides users high degree of flexibility in creating and manipulating wide variety of neural-network topologies at processing speeds not found in conventional computing environments. Supports back-propagation and back-propagation-related algorithms. Back-propagation algorithm used is implementation of Rumelhart's generalized delta rule. NNETS developed on INMOS Transputer(R). Predefines back-propagation network, Jordan network, and reinforcement network to assist users in learning and defining own networks. Also enables users to configure other neural-network paradigms from NNETS basic architecture. Small portion of software written in OCCAM(R) language.

Villarreal, James↗