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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Brain Connectomics: Opportunities for High-Performance Computing (Final Report)

The human brain is estimated to contain approximately 100 trillion neural connections. This complex map of connectivity (human connectome) underlies cognitive processes and informs disease states, but until recently, studying the human connectome has been hampered by the difficulty of collecting and processing suitable data for analysis. In this context, an initiative denominated The Human Connectome Project (HCP) was created to acquire and collect the largest, most cohesive set of brain data to accelerate neuroscience research. Recently the HCP released a magnetic resonance (MR) dataset of brain imagery with unprecedented scale and organization, together with high quality spatial and temporal resolution; however, fully taking advantage of this high-resolution brain imagery to estimate neurological connectivity networks requires high-performance computing (HPC). In this project, we explored the feasibility of using HPC resources at Lawrence Livermore to effectively estimate brain connectivity networks from this large set of imagery. Specifically, we addressed one of the main current challenges in brain connectomics, which is to advance the computation of individual structural and functional connectomes.

42 ENGINEERING↗
DOE OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗
DOE OSTI2018

Self-Healing Attack-Resilient PMU Network for Power System Operation

In this paper, we propose a self-healing phasor measurement unit (PMU) network that exploits the features of dynamic and programmable configuration in a software-defined networking infrastructure to achieve resiliency against cyber-attacks. After a cyber-attack, the configuration of network switches is changed to isolate the compromised PMUs/phasor data concentrators to prevent further propagation of the attack; meanwhile, the disconnected yet uncompromised PMUs will be reconnected to the network to "self-heal" and thus restore the observability of the power system. Specifically, we formulate an integer linear programming model to minimize the overhead of the self-healing process (e.g., the recovery latency), while considering the constraints of power system observability, hardware resources, and network topology. We also propose a heuristic algorithm to decrease the computational complexity. Case studies of a PMU network based on the IEEE 30-bus and 118-bus systems are used to validate the effectiveness of the self-healing mechanism.

Cybersecurity↗
DOE OSTI2020

Redox transistors based on TiO 2 for analogue neuromorphic computing

The ability to train deep neural networks on large data sets have made significant impacts onto artificial intelligence, but consume significant amounts of energy due to the need to move information from memory to logic units. In-memory "neuromorphic" computing presents an alternative framework that processes information directly on memory elements. In-memory computing has been limited by the poor performance of the analogue information storage element, often phase-change memory or memristors. To solve this problem, we developed two types of "redox transistors" using TiO 2 (anatase) which stores analogue information states through the electrochemical concentration of dopants in the crystal. The first type of redox transistor uses lithium as the electrochemical dopant ion, and its key advantage is low operating voltage. The second uses oxygen vacancies as the dopant, which is CMOS compatible and can retain state even when scaled to nanosized dimensions. Both devices offer significant advantages in terms of predictable analogue switching over conventional filamentary-based devices, and provide a significant advance in developing materials and devices for neuromorphic computing.

36 MATERIALS SCIENCE↗
NASA NTRS2009

Understanding the Scalability of Bayesian Network Inference using Clique Tree Growth Curves

Bayesian networks (BNs) are used to represent and efficiently compute with multi-variate probability distributions in a wide range of disciplines. One of the main approaches to perform computation in BNs is clique tree clustering and propagation. In this approach, BN computation consists of propagation in a clique tree compiled from a Bayesian network. There is a lack of understanding of how clique tree computation time, and BN computation time in more general, depends on variations in BN size and structure. On the one hand, complexity results tell us that many interesting BN queries are NP-hard or worse to answer, and it is not hard to find application BNs where the clique tree approach in practice cannot be used. On the other hand, it is well-known that tree-structured BNs can be used to answer probabilistic queries in polynomial time. In this article, we develop an approach to characterizing clique tree growth as a function of parameters that can be computed in polynomial time from BNs, specifically: (i) the ratio of the number of a BN's non-root nodes to the number of root nodes, or (ii) the expected number of moral edges in their moral graphs. Our approach is based on combining analytical and experimental results. Analytically, we partition the set of cliques in a clique tree into different sets, and introduce a growth curve for each set. For the special case of bipartite BNs, we consequently have two growth curves, a mixed clique growth curve and a root clique growth curve. In experiments, we systematically increase the degree of the root nodes in bipartite Bayesian networks, and find that root clique growth is well-approximated by Gompertz growth curves. It is believed that this research improves the understanding of the scaling behavior of clique tree clustering, provides a foundation for benchmarking and developing improved BN inference and machine learning algorithms, and presents an aid for analytical trade-off studies of clique tree clustering using growth curves.

Mengshoel, Ole Jakob↗
DOE OSTI2021

Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models

The solvation properties of molecules, often estimated using quantum chemical simulations, are important in the synthesis of energy storage materials, drugs, and industrial chemicals. Here, we develop machine learning models of solvation energies to replace expensive quantum chemistry calculations with inexpensive-to-compute message-passing neural network models that require only the molecular graph as inputs. Our models are trained on a new database of solvation energies for 130,258 molecules taken from the QM9 dataset computed in five solvents (acetone, ethanol, acetonitrile, dimethyl sulfoxide, and water) via an implicit solvent model. Our best model achieves a mean absolute error of 0.5 kcal/mol for molecules with nine or fewer non-hydrogen atoms and 1 kcal/mol for molecules with between 10 and 14 non-hydrogen atoms. We make the entire dataset of 651,290 computed entries openly available and provide simple web and programmatic interfaces to enable others to run our solvation energy model on new molecules. This model calculates the solvation energies for molecules using only the SMILES string and also provides an estimate of whether each molecule is within the domain of applicability of our model. We envision that the dataset and models will provide the functionality needed for the rapid screening of large chemical spaces to discover improved molecules for many applications.

25 ENERGY STORAGE↗
DOE OSTI2019

Tangent space to the manifold of critical classical Hamiltonians representable by tensor networks

We introduce a scheme to perform Monte Carlo renormalization group with the coupling constants of the system Hamiltonian encoded in a tensor network. Furthermore, with this scheme we compute the tangent space to the manifold of the critical Hamiltonians representable by a tensor network at the nearest-neighbor critical coupling for three models: the two- and three-dimensional Ising models and the two-dimensional three-state Potts model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

DiagSoftfailure: Automated Soft-Failure Diagnostic Tool Using Machine Learning for Network Users

Network performance problems resulting in slow data communication speed become a significant obstacle for a satisfactory user experience. Currently, there is a lack of an automated diagnostic tool that can help network users to find the complicated network problems that degrade network performance. To fill up this gap, InfoBeyond proposes DiagSoftfailure to provide an automated diagnosis tool. DiagSoftfailure is a machine learning-based approach to infer the location and root cause of network failures that result in performance degradation. As a user-focused tool, it allows a network user to request a diagnosis. DiagSoftfailure can automatically collect the raw packet traces in the network. Base on the network signature, automated classifiers trained by combining supervised and semi-supervised machine learning is used to identify both known and unknown soft-failures in the network. A report allows novice and expert users to understand network problems for troubleshooting. In this document, we describe the DiagSoftfailure diagnosis algorithms and our experiments in a live high-speed network. DiagSoftfailure achieves 96.39% accuracy for known soft-failure diagnosis and 99.82% for unknown soft-failure diagnosis, respectively. Such results demonstrate that DiagSoftfailure is a viable technology. InfoBeyond would develop it as a marketable product that can be used by universities, Labs, DOE, government agencies, organizations, enterprises, and scientific communities to improve their network diagnosis capabilities.

42 ENGINEERING↗
NASA NTRS2019

Ensuring Flexibility and Security in SDN-Based Spacecraft Communication Networks Through Risk Assessment

Software-defined networking (SDN) has enabled elastic networking and resource distribution in cloud computing. The centralization and separation of the Control Plane also offers a high degree of network configurability and management, which can be used to mitigate and manage threats to the network. Space communication networks have historically been restricted and circuit switching in these networks has been a manual process. This study evaluates the potential role of SDN in space communication networks from a networking security standpoint. The evaluation covers the networking security needs of spacecraft missions and their associated assets. The results from the evaluation lead to a risk assessment that identifies vulnerabilities in an SDN-based communications architecture. Security challenges introduced into the network from integrating SDN are also considered. A risk register summarizes the severity of the attack outcomes, as well as occurrence likelihood. The study identifies Denial-of-Service (DoS) attacks as a new threat (presently unmitigated by existing security controls) that would be prevalent in an SDN-based space communication environment. A Mininet-based emulation testbed is built to demonstrate the susceptibility of spacecraft flight software to a flooding DoS attack when on an interconnected SDN-managed network. This type of attack would be highly consequential to mission assets, and therefore SDN-based space communications would need to be resilient to such attacks. Future work will need to be performed to fully characterize DoS attack methods that can apply to the space communication scenario, as well as to devise a comprehensive DoS-resilient solution.

Baker, Dylan Z.↗
DOE OSTI2023

Uncertainty quantification in scientific machine learning: Methods, metrics, and comparisons

Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with traditional methods. However, quantifying errors and uncertainties in NN-based inference is more complicated than in traditional methods. This is because in addition to aleatoric uncertainty associated with noisy data, there is also uncertainty due to limited data, but also due to NN hyperparameters, overparametrization, optimization and sampling errors as well as model misspecification. Although there are some recent works on uncertainty quantification (UQ) in NNs, there is no systematic investigation of suitable methods towards quantifying the total uncertainty effectively and efficiently even for function approximation, and there is even less work on solving partial differential equations and learning operator mappings between infinite-dimensional function spaces using NNs. In this work, we present a comprehensive framework that includes uncertainty modeling, new and existing solution methods, as well as evaluation metrics and post-hoc improvement approaches. Further, to demonstrate the applicability and reliability of our framework, we present an extensive comparative study in which various methods are tested on prototype problems, including problems with mixed input-output data, and stochastic problems in high dimensions. In the Appendix, we include a comprehensive description of all the UQ methods employed. Further, to help facilitate the deployment of UQ in Scientific Machine Learning research and practice, we present and develop in [1] an open-source Python library (github.com/Crunch-UQ4MI/neuraluq), termed NeuralUQ, that is accompanied by an educational tutorial and additional computational experiments.

11 physics-informed neural networks↗
DOE OSTI2018

Automatic Organ Segmentation for CT Scans Based on Super-Pixel and Convolutional Neural Networks

Accurate segmentation of specific organ from computed tomography (CT) scans is a basic and crucial task for accurate diagnosis and treatment. To avoid time-consuming manual optimization and to help physicians distinguish diseases, an automatic organ segmentation framework is presented. The framework utilized convolution neural networks (CNN) to classify pixels. To reduce the redundant inputs, the simple linear iterative clustering (SLIC) of super-pixels and the support vector machine (SVM) classifier are introduced. To establish the perfect boundary of organs in one-pixel-level, the pixels need to be classified step-by-step. First, the SLIC is used to cut an image into grids and extract respective digital signatures. Next, the signature is classified by the SVM, and the rough edges are acquired. Finally, a precise boundary is obtained by the CNN, which is based on patches around each pixel-point. The framework is applied to abdominal CT scans of livers and high-resolution computed tomography (HRCT) scans of lungs. The experimental CT scans are derived from two public datasets (Sliver 07 and a Chinese local dataset). Experimental results show that the proposed method can precisely and efficiently detect the organs. This method consumes 38 s/slice for liver segmentation. The Dice coefficient of the liver segmentation results reaches to 97.43%. For lung segmentation, the Dice coefficient is 97.93%. This finding demonstrates that the proposed framework is a favorable method for lung segmentation of HRCT scans.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

QuCNN : A Quantum Convolutional Neural Network with Entanglement Based Backpropagation

Quantum Machine Learning continues to be a highly active area of interest within Quantum Computing. Many of these approaches have adapted classical approaches to the quantum settings, such as QuantumFlow, etc. We push forward this trend, and demonstrate an adaption of the Classical Convolutional Neural Networks to quantum systems - namely QuCNN. QuCNN is a parameterised multi-quantum-state based neural network layer computing similarities between each quantum filter state and each quantum data state. With QuCNN, back propagation can be achieved through a single-ancilla qubit quantum routine. QuCNN is validated by applying a convolutional layer with a data state and a filter state over a small subset of MNIST images, comparing the backpropagated gradients, and training a filter state against an ideal target state.

high performance computing, quantum computing↗
DOE OSTI2018

The TENNLab Exploratory Neuromorphic Computing Framework

Spiking, neuromorphic computing systems are in a period of active exploration by the computing community. While they feature computational expressiveness beyond both von Neumann computing models and feed-forward neural networks, they are also challenging to design and program. The TENNLab exploratory neuromorphic computing framework is a software infrastructure, soon to be open-source, whose goal is to enable potential users of spiking, neuromorphic computing systems to develop applications and evaluate computing architectures, and for architecture researchers to develop and evaluate their architectures with a variety of applications. In this letter, we present the software architecture of the TENNLab framework.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2000

Trainable Gene Regulation Networks with Applications to Drosophila Pattern Formation

This chapter will very briefly introduce and review some computational experiments in using trainable gene regulation network models to simulate and understand selected episodes in the development of the fruit fly, Drosophila melanogaster. For details the reader is referred to the papers introduced below. It will then introduce a new gene regulation network model which can describe promoter-level substructure in gene regulation. As described in chapter 2, gene regulation may be thought of as a combination of cis-acting regulation by the extended promoter of a gene (including all regulatory sequences) by way of the transcription complex, and of trans-acting regulation by the transcription factor products of other genes. If we simplify the cis-action by using a phenomenological model which can be tuned to data, such as a unit or other small portion of an artificial neural network, then the full transacting interaction between multiple genes during development can be modelled as a larger network which can again be tuned or trained to data. The larger network will in general need to have recurrent (feedback) connections since at least some real gene regulation networks do. This is the basic modeling approach taken, which describes how a set of recurrent neural networks can be used as a modeling language for multiple developmental processes including gene regulation within a single cell, cell-cell communication, and cell division. Such network models have been called "gene circuits", "gene regulation networks", or "genetic regulatory networks", sometimes without distinguishing the models from the actual modeled systems.

Mjolsness, Eric↗
DOE OSTI2023

Scaling of Floods With Geomorphologic Characteristics and Precipitation Variability Across the Conterminous United States

Abstract Accurate flood risk assessment requires a comprehensive understanding of flood sensitivity to regional drivers and climate factors. This paper presents the scaling of floods (duration, peak, volume) with geomorphologic characteristics of the basin (i.e., drainage area, slope, elevation) and precipitation patterns (rainfall accumulation, variability). Long‐term daily streamflow observations over the 20th and early 21st centuries from Hydro‐Climatic Data Network streamgages across the conterminous United States are used to create a flood event database based on their flood stage information. Antecedent daily rainfall accumulation and variability corresponding to these floods are computed using Global Historical Climatology Network daily data set. Two Bayesian scaling models are developed, and the spatial organization of scaling exponents is investigated. The baseline model quantifies the scaling of floods to geomorphologic characteristics. The dynamic model quantifies the scaling of floods to antecedent precipitation distribution which is further conditioned on geomorphologic characteristics. Results show that small and low‐elevation basins have a stronger response to antecedent rainfall distribution in amplifying flood peaks, while high‐elevation steeper basins have a lower response for flood duration and volume. The dynamic models demonstrate that there are significant variations in the flood scaling rates, with the largest rates up to 40% and 4.5% for flood duration, 64% and 44% for peak, and 98% and 40% for volume found across the Northeast, Coastal Southeast, and Northwest with intensifying rainfall accumulation and variability, respectively. This study advances flood predictions by better informing the flood attributes in the context of dynamical land‐atmosphere perturbations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

The Ability of Soil Pore Network Metrics to Predict Redox Dynamics Is Scale Dependent

Variations in microbial community structure and metabolic efficiency are governed in part by oxygen availability, which is a function of water content, diffusion distance, and oxygen demand; for this reason, the volume, connectivity, and geometry of soil pores may exert primary controls on spatial metabolic diversity in soil. Here, we combine quantitative pore network metrics derived from X-ray computed tomography (XCT) with measurements of electromotive potentials to assess how the metabolic status of soil depends on variations of the overall pore network architecture. Contrasting pore network architectures were generated using a Mollisol—A horizon, and compared to intact control samples from the same soil. Mesocosms from each structural treatment were instrumented with Pt-electrodes to record available energy dynamics during a regimen of varying moisture conditions. We found that volume-based XCT-metrics were more frequently correlated with metrics describing changes in available energy than medial-axis XCT-metrics. An abundance of significant correlations between pore network metrics and available energy parameters was not only a function of pore architecture, but also of the dimensions of the sub-sample chosen for XCT analysis. Pore network metrics had the greatest power to statistically explain changes in available energy in the smallest volumes analyzed. Our work underscores the importance of scale in observations of natural systems.

59 BASIC BIOLOGICAL SCIENCES↗

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