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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 OSTI2024

A Scalable Real-Time Data Assimilation Framework for Predicting Turbulent Atmosphere Dynamics

AI-based foundation models like FourCastNet, GraphCast are revolutionizing weather and climate predictions but are not yet ready for operational use. Their limitation lies in the absence of a data assimilation system to incorporate real-time Earth system observations, crucial for accurately forecasting events like tropical cyclones. To overcome these obstacles, we introduce a generic real-time data assimilation framework and demonstrate its end-to-end performance on the Frontier supercomputer. This framework comprises two primary modules: an ensemble score filter (EnSF), which significantly outperforms the state-of-the-art data assimilation method, and a vision transformer-based surrogate capable of real-time adaptation through the integration of observational data. We demonstrate both the strong and weak scaling of our framework up to 1024 GPUs on the Exascale supercomputer, Frontier. Our results not only illustrate the framework's exceptional scalability on high-performance computing systems, but also demonstrate the importance of supercomputers in real-time data assimilation for weather and climate predictions.

Lu, Dan↗
DOE OSTI2012

Toward Real Time Data Analysis for Smart Grids

This paper describes the architecture and design of a novel system for supporting large-scale real-time data analysis for future power grid systems. The widespread deployment of renewable generation, smart grid controls, energy storage, plug-in hybrids, and new conducting materials will require fundamental changes in the operational concepts and principal components of the grid. As a result, the whole system becomes highly dynamic and requires constant adjusting based on real time data. Even though millions of sensors such as phase measurement units (PMU) and smart meters are being widely deployed, a data layer that can analyze this amount of data in real time is needed. Unlike the data fabric in other cloud services, the data layer for smart grids has some unique design requirements. First, this layer must provide real time guarantees. Second, this layer must be scalable to allow a large number of applications to access the data from millions of sensors in real time. Third, reliability is critical and this layer must be able to continue to provide service in face of failures. Fourth, this layer must be secure. We address these challenges though a scalable system architecture that integrates the I/O and data processing capability in a devise set of devices. Data process operations can be placed anywhere from sensors, data storage devices, to control centers. We further employ compression to improve performance. We design a lightweight compression customized for power grid data. Our system can reduce end-to-end response time by reduce I/O overhead through compression and overlap compression operations with I/O. The initial prototype of our system was demonstrated with several use cases from PNNL’s FPGI and show that our system can provide real time guarantees to a diverse set of applications.

Data Analytics, Power Grid, Big Data↗
DOE OSTI2022

Process prediction and detection of faults using probabilistic bidirectional recurrent neural networks on real plant data

Attaining Industry 4.0 for manufacturing operations requires advanced monitoring systems and real-time data analytics of plant data, among other topics. We propose a Probabilistic Bidirectional Recurrent Network (PBRN) for industrial process monitoring for the early detection of faults. The model is based on a Gated Recurrent Unit (GRU) neural network that allows the model to retain long-term dependencies between sensor data along a time horizon, hence learning the dynamic behavior of the process. To reduce the false-positive detection rate of the model, we compel the model to learn from a highly noisy sensor reading while outputting noise-free sensor outputs. The performance of the proposed model is compared to other data-driven statistical process monitoring schemes using real plant data from an industrial Air Separations Unit (ASU) containing noisy sensor readings. We show that the model can learn from noisy data without reducing its performance. Using two different fault cases, we demonstrate the model’s ability to carry out early fault detection with average false-positive rates of 2.9% and 4.9% for both fault cases. The missed detection rates are 0.1% and 0.2%, respectively.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Compact representation and long-time extrapolation of real-time data for quantum systems using the ESPRIT algorithm

Representing real-time data as a sum of complex exponentials provides a compact form that enables both denoising and extrapolation. As a fully data-driven method, the Estimation of Signal Parameters via Rotational Invariance Techniques (ESPRIT) algorithm is agnostic to the underlying physical equations, making it broadly applicable to various observables and experimental or numerical setups. In this work, we consider applications of the ESPRIT algorithm primarily to extend real-time dynamical data from simulations of quantum systems. We evaluate ESPRIT's performance in the presence of noise and compare it to other extrapolation methods. We demonstrate its ability to extract information from short-time dynamics to reliably predict long-time behavior and determine the minimum time interval required for accurate results. We discuss how this insight can be leveraged in numerical methods that propagate quantum systems in time, and we show how ESPRIT can predict infinite-time values of dynamical observables, offering a purely data-driven approach to characterizing quantum phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A Lyapunov Function Based Remedial Action Screening Tool Using Real-Time Data

This report summarizes the outcome of a research project that comprised the development of a Lyapunov function based remedial action screening tool using real-time data (L-RAS). The L-RAS is an advanced computational tool that is intended to assist system operators in making real-time redispatch decisions to preserve power grid stability. The tool relies on screening contingencies using a homotopy method based on Lyapunov functions to avoid, to the extent possible, the use of time domain simulations. This enables transient stability evaluation at real-time speed without the use of massively parallel computational resources. The project combined the following components. 1. Development of a methodology for contingency screening using a homotopy method based on Lyapunov functions and real-time data. 2. Development of a methodology for recommending remedial actions based on the screening results. 3. Development of a visualization and operator interaction interface. 4. Testing of screening tool, validation of control actions, and demonstration of project outcomes on a representative real system simulated on a Real-Time Digital Simulator (RTDS) cluster. The project was led by Michigan State University (MSU), where the theoretical models including homotopy-based screening, trajectory correction using real-time data, and remedial action were developed and implemented in the form of research-grade software. Los Alamos National Laboratory (LANL) contributed to the development of energy margin sensitivity dynamics, which constituted a part of the remedial action portfolio. Florida State University (FSU) and Southern California Edison (SCE) developed a model of the SCE system that was implemented on FSU's RTDS cluster to simulate real-time data that was streamed over the internet to MSU where the L-RAS tool was executed and remedial actions were communicated back to FSU to execute stabilizing controls on the simulated system. LCG Consulting developed the visualization and operator interaction interface, based on specifications provided by MSU. The project was performed from October 2012 to December 2016, at the end of which the L-RAS tool, as described above, was completed and demonstrated. The project resulted in the following innovations and contributions: (a) the L-RAS software prototype, tested on a simulated system, vetted by utility personnel, and potentially ready for wider testing and commercialization; (b) an RTDS-based test bed that can be used for future research in the field; (c) a suite of breakthrough theoretical contributions to the field of power system stability and control; and (d) a new tool for visualization of power system stability margins. While detailed descriptions of the development and implementation of the various project components have been provided in the quarterly reports, this final report provides an overview of the complete project, and is demonstrated using public domain test systems commonly used in the literature. The SCE system, and demonstrations thereon, are not included in this report due to Critical Energy Infrastructure Information (CEII) restrictions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

A Parallel Graph Environment for Real-World Data Analytics Workflows

Economic competitiveness and national security depend increasingly on the insightful analysis of large data sets. The diversity of real-world data sources and analytic workflows impose challenging hardware and software requirements for parallel graph platforms. The irregular nature of graph methods is not supported well by the deep memory hierarchies of conventional distributed systems, requiring new processor and runtime system designs to tolerate memory and synchronization latencies. Moreover, the efficiency of relational table operations and matrix computations are not attainable when data is stored in common graph data structures. In this paper, we present HAGGLE, a high-performance, scalable data analytics platform. The platform’s hybrid data model supports a variety of distributed, thread-safe data structures, parallel programming constructs, and persistent and streaming data. An abstract runtime layer enables us to map the stack to conventional, distributed computer systems with accelerators. The runtime uses multithreading, active messages, and data aggregation to hide memory and synchronization latencies on large-scale systems.

Graph Analytics↗
DOE OSTI2021

Systems and methods for real-time data processing and for emergency planning

Systems and methods are described herein for real-time data processing and for emergency planning. Scenario test data may be collected in real-time based on monitoring local or regional data to ascertain any anomaly phenomenon that may indicate an imminent danger or of concern. A computer-implemented method may include filtering a plurality of different test scenarios to identify a sub-set of test scenarios from the plurality of different test scenarios that may have similar behavior characteristics. A sub-set of test scenarios is provided to a trained neural network to identify one or more sub-set of test scenarios. The one or more identified sub-set of test scenarios may correspond to one or more anomaly test scenarios from the sub-set of test scenarios that is most likely to lead to an undesirable outcome. The neural network may be one of: a conventional neural network and a modular neural network.

Yilmaz, Alper↗
DOE OSTI2023

Systems and methods for real-time data processing and for emergency planning

Systems and methods are described herein for real-time data processing and for emergency planning. Scenario test data may be collected in real-time based on monitoring local or regional data to ascertain any anomaly phenomenon that may indicate an imminent danger or of concern. A computer-implemented method may include filtering a plurality of different test scenarios to identify a sub-set of test scenarios from the plurality of different test scenarios that may have similar behavior characteristics. A sub-set of test scenarios is provided to a trained neural network to identify one or more sub-set of test scenarios. The one or more identified sub-set of test scenarios may correspond to one or more anomaly test scenarios from the sub-set of test scenarios that is most likely to lead to an undesirable outcome. The neural network may be one of: a conventional neural network and a modular neural network.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Outage Cause Classification of Power Distribution Systems with Machine Learning and Real-World Data

Power distribution systems are geographically dispersed by nature. It may be affected by various factors, such as vegetation, weather, animal and human behaviors. Present response procedures to an outage event massively rely on expert experience and thus tend to be time-consuming. Automatic outage event detection and classification will help to reduce the responding and restoration time. However, this issue is less addressed with existing research done in this area. In this applied research, a set of waveform pre-processing techniques are first proposed to prepare the waveform data for being used as inputs to the classification algorithm. Further, a machine learning-based algorithm is proposed to classify the outage events according to their root causes, e.g. tree contact, animal contact, lightning, etc. Available data include three phase current & voltage waveforms and contextual information during the distribution system outages. The proposed machine learning algorithm takes the current and voltage waveforms as direct inputs in search of features that humans are unable to capture. Real data provided by a distribution company in the East Tennessee region is used to test the proposed pre-processing techniques and the classification algorithm.

Sun, Haoyuan↗
DOE OSTI2020

Code to map Xray reflectivity data from real space to reciprocal space

Code to map X-ray reflectivity data from real space to reciprocal space. The code is written as a Jupyter notebook. Example data are included as a separate file (example_data.csv). These data were collected on a Panalytical XRD system. As a first step, run all cells in the notebook. Opportunities are identified for users to make their own choices for choosing the boundaries of the region of interest to estimate background. A simple algorithm is used to estimate background from the outer regions of the data collection region, interpolating the result inside the region of interest. The background is removed and then the data mapped to Qx-Qz (reciprocal space) coordinates. The results are written as NumPy binary and Matlab formatted files.

Fitzsimmons, Michael [Oak Ridge National Lab. (ORN↗
DOE OSTI2021

Multimodal Bayesian registration of noisy functions using Hamiltonian Monte Carlo

Functional data registration is a necessary processing step for many applications. The observed data can be inherently noisy, often due to measurement error or natural process uncertainty; which most functional alignment methods cannot handle. A pair of functions can also have multiple optimal alignment solutions, which is not addressed in current literature. In this paper, a flexible Bayesian approach to functional alignment is presented, which appropriately accounts for noise in the data without any pre-smoothing required. Additionally, by running parallel MCMC chains, the method can account for multiple optimal alignments via the multi-modal posterior distribution of the warping functions. To most efficiently sample the warping functions, the approach relies on a modification of the standard Hamiltonian Monte Carlo to be well-defined on the infinite-dimensional Hilbert space. In this work, this flexible Bayesian alignment method is applied to both simulated data and real data sets to show its efficiency in handling noisy functions and successfully accounting for multiple optimal alignments in the posterior; characterizing the uncertainty surrounding the warping functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms

This study examines the effectiveness of generative models in drug discovery, material science, and polymer science, aiming to overcome constraints associated with traditional inverse design methods relying on heuristic rules. Generative models generate synthetic data resembling real data, enabling deep learning model training without extensive labeled datasets. They prove valuable in creating virtual libraries of molecules for material science and facilitating drug discovery by generating molecules with specific properties. While generative adversarial networks (GANs) are explored for these purposes, mode collapse restricts their efficacy, limiting novel structure variability. To address this, we introduce a masked language model (LM) inspired by natural language processing. Although LMs alone can have inherent limitations, we propose a hybrid architecture combining LMs and GANs to efficiently generate new molecules, demonstrating superior performance over standalone masked LMs, particularly for smaller population sizes. This hybrid LM-GAN architecture enhances efficiency in optimizing properties and generating novel samples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

GOATOOLS: A Python library for Gene Ontology analyses

The biological interpretation of gene lists with interesting shared properties, such as up- or downregulation in a particular experiment, is typically accomplished using gene ontology enrichment analysis tools. Given a list of genes, a gene ontology (GO) enrichment analysis may return hundreds of statistically significant GO results in a “fat” list, which can be challenging to summarize. It can also be difficult to keep pace with rapidly expanding biological knowledge, which often results in daily changes to any of the over 47,000 gene ontologies that describe biological knowledge. GOATOOLS, a Python-based library, makes it more efficient to stay current with the latest ontologies and annotations, perform gene ontology enrichment analyses to determine over- and under-represented terms, and organize results for greater clarity and easier interpretation using a novel GOATOOLS GO grouping method. We performed functional analyses on both stochastic simulation data and real data from a published RNA-seq study to compare the enrichment results from GOATOOLS to two other popular tools: DAVID and GOstats. GOATOOLS is freely available through GitHub: https://github.com/ tanghaibao/goatools.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Simulation Based Inference with Domain Adaptation for Strong Gravitational Lensing

Simulation based inference leverages machine learning to carry out Bayesian inference for systems with intractable likelihoods. However, transitioning a network trained on simulated data to real data runs the risk of encountering domain shift, leading to performance losses. We attempt to implement domain adaptation into the sbi neural posterior estimation framework using the Maximum Mean Discrepancy as an additional network loss. We test two network architectures and use masked autoregressive flow for density estimation. We test the network on a set of 400,000 simulated strong gravitational lensing images generated using deeplenstronomy. The source domain is defined as low noise whereas the target domain has a noise profile sampled from experimentally derived DES survey conditions. We find that, while DA does lead to performance improvements, they are marginal at ~6% less inference error. We also find a similar marginal improvement in uncertainty calibration at around 8%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Simulation based inference with domain adaptation for strong gravitational lensing

Simulation based inference leverages machine learning to carry out Bayesian inference in systems with intractable likelihoods. However, transitioning a network trained on simulated data to real data runs the risk of encountering domain shift, leading to performance losses. We attempt to implement domain adaptation into the sbi neural posterior estimation framework using the Maximum Mean Discrepancy as an additional network loss, using masked autoregressive fow (MAF) as our density estimator. We test the network on a set of 400,000 simulated strong gravitational lensing images generated using deeplenstronomy. The source domain is defined as low noise whereas the target domain has a noise profile sampled from experimentally derived DES survey conditions. We find that SBI appears robust against small changes in the data with similar performance on source and target. Moreover, while DA does lead to performance improvements, they are marginal at 6% less inference error.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

ExaFEL: extreme-scale real-time data processing for X-ray free electron laser science

ExaFEL is an HPC-capable X-ray Free Electron Laser (XFEL) data analysis software suite for both Serial Femtosecond Crystallography (SFX) and Single Particle Imaging (SPI) developed in collaboration with the Linac Coherent Lightsource (LCLS), Lawrence Berkeley National Laboratory (LBNL) and Los Alamos National Laboratory. ExaFEL supports real-time data analysis via a cross-facility workflow spanning LCLS and HPC centers such as NERSC and OLCF. Our work therefore constitutes initial path-finding for the US Department of Energy's (DOE) Integrated Research Infrastructure (IRI) program. We present the ExaFEL team's 7 years of experience in developing real-time XFEL data analysis software for the DOE's exascale supercomputers. We present our experiences and lessons learned with the Perlmutter and Frontier supercomputers. Furthermore we outline essential data center services (and the implications for institutional policy) required for real-time data analysis. Finally we summarize our software and performance engineering approaches and our experiences with NERSC's Perlmutter and OLCF's Frontier systems. This work is intended to be a practical blueprint for similar efforts in integrating exascale compute resources into other cross-facility workflows.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Design and Testing of the Address in Real-Time Data Driver Card for the Micromegas Detector of the ATLAS New Small Wheel Upgrade

The Address in Real Time Data Driver Card (ADDC) is designed to transmit the trigger data in the Micro-Mesh Gaseous Structure (Micromegas) detector of the ATLAS New Small Wheel (NSW) upgrade. The Address in Real Time (ART) signals are generated by the front-end ASIC, named VMM chip, to indicate the address of the first above-threshold event. A custom ASIC (ART ASIC) is designed to receive the ART signals from the VMM chip and implement the hit-selection. The processed data from the ART ASIC will be transmitted out of the NSW through the GBTx serializer, the unidirectional Versatile Twin Transmitter (VTTx) and fiber optical links. The ART signal is critical for the ATLAS experiment trigger selection thus the performance and stability of the ADDC is very important. To ensure extensive testing of the ADDC, an FPGA Mezzanine Card (FMC) based testing platform and a special designed firmware/software are developed. We find that this test platform works with the commercial Xilinx VC707 FPGA development kit, independent of the other electronics of the NSW it can test all the functions of the ADDC and its long-term stability. This paper will introduce the design, testing procedure and results of the ADDC and the FMC testing platform.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗