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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Leveraging prior mean models for faster Bayesian optimization of particle accelerators

Tuning particle accelerators is a challenging and time-consuming task that can be automated and carried out efficiently using suitable optimization algorithms, such as model-based Bayesian optimization techniques. One of the major advantages of Bayesian algorithms is the ability to incorporate prior information about beam physics and historical behavior into the model used to make control decisions. In this work, we examine incorporating prior accelerator physics information into Bayesian optimization algorithms by utilizing fast executing, neural network models trained on simulated or historical datasets as prior mean functions in Gaussian process models. We show that in ideal cases, this technique substantially increases convergence speed to optimal solutions in high-dimensional tuning parameter spaces. Additionally, we demonstrate that even in non-ideal cases, where prior models of beam dynamics do not exactly match experimental conditions, the use of this technique can still enhance convergence speed. Finally, we demonstrate how these methods can be used to improve optimization in practical applications, such as transferring information gained from beam dynamics simulations to online control of the LCLS injector, and transferring knowledge gained from experimental measurements across different operating modes, such as accelerating different ion species at the ATLAS heavy ion accelerator.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Comparative analysis of grid-interactive building control algorithms: From model-based to learning-based approaches

Not Available

Biagioni, David↗

DOE OSTI2026

Real-Time Detection of Charge Jumps in Superconducting Qubits with a Convolutional Neural Network

Ionizing radiation from cosmic rays and gammas can induce discontinuous jumps in the environmental charge of superconducting qubits (charge jumps), causing correlated errors that challenge fault-tolerant quantum computing while simultaneously providing a detection signature for quantum sensing applications. Current detection methods operate offline, introducing latency incompatible with in-the-loop qubit control. In this paper, an online detector of charge jumps for superconducting qubits, based on a dilated causal convolutional neural network (DCCNN) designed for in-the-loop deployment on the Quantum Instrumentation Control Kit (QICK) platform, is presented. The network is trained on synthetic Ramsey tomography scans generated from qubit templates measured at the Northwestern Experimental Underground Site (NEXUS) at Fermilab, and translated to FPGA firmware via hls4ml with ap_fixed$\langle 16,6 \rangle$ quantization, reaching a per-inference latency of $6.19 μ$s on the Zynq UltraScale+ RFSoC ZCU216. At this operating point the DCCNN matches the detection efficiency of the established offline $χ^2$ algorithm ($0.843 \pm 0.022$ vs. $0.866 \pm 0.020$ on $|Δq| \in [0.1, 0.5] e$ at matched false-positive rate), while requiring no per-qubit hyperparameter tuning. This shifts charge-jump detection from a post-hoc diagnostic to a control-loop primitive, enabling adaptive protocols that respond to radiation-induced events in situ, with applications to quantum-computing error mitigation and to the use of superconducting qubits as particle detectors.

Gaytan-Villarreal, Daniel [Carnegie Mellon U.]↗

DOE OSTI2023

Projective Hedging Algorithms for Multistage Stochastic Programming, Supporting Distributed and Asynchronous Implementation

Here we propose a decomposition algorithm for multistage stochastic programming that resembles the progressive hedging method of Rockafellar and Wets but is provably capable of several forms of asynchronous operation. We derive the method from a class of projective operator splitting methods fairly recently proposed by Combettes and Eckstein, significantly expanding the known applications of those methods. Our derivation assures convergence for convex problems whose feasible set is compact, subject to some standard regularity conditions and a mild “fairness” condition on subproblem selection. The method’s convergence guarantees are deterministic and do not require randomization, in contrast to other proposed asynchronous variations of progressive hedging. Computational experiments described in an online appendix show the method to outperform progressive hedging on large-scale problems in a highly parallel computing environment.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2013

Semi-Supervised Eigenbasis Novelty Detection

Recent discoveries in high-time-resolution radio astronomy data have focused attention on a new class of events. Fast transients are rare pulses of radio frequency energy lasting from microseconds to seconds that might be produced by a variety of exotic astrophysical phenomena. For example, X-ray bursts, neutron stars, and active galactic nuclei are all possible sources of short-duration, transient radio signals. It is difficult to anticipate where such signals might appear, and they are most commonly discovered through analysis of high-time- resolution data that had been collected for other purposes. Transients are often faint and difficult to detect, so improved detection algorithms can directly benefit the science yield of all such commensal monitoring. A new detection algorithm learns a low-dimensional linear manifold for describing the normal data. High reconstruction error indicates a novel signal that does not match the patterns of normal data. One unsupervised portion of the manifold model adapts its representation in response to recent data. A second supervised portion of the model is made of a basis trained in advance using labeled examples of RFI; this prevents false positives due to these events. For a linear model, an orthonormalization operation is used to combine these bases prior to the anomaly detection decision. Another novel aspect of the approach lies in combining basis vectors learned in an unsupervised, online fashion from the data stream with supervised basis vectors learned in advance from known examples of false alarms. Adaptive, data-driven detection is achieved that is also informed by existing domain knowledge about signals that may be statistically anomalous, but are not interesting and should therefore be ignored. The method was evaluated using data from the Parkes Multibeam Survey. This data set was originally collected to search for pulsars, which are astronomical sources that emit radio pulses at regular periods. However, several non-pulsar anomalies have recently been discovered in this dataset, making it a compelling test case. By explicitly filtering known false alarm patterns, the approach yields significantly better performance than current transient detection methods.

Wagstaff, Kiri L.↗

DOE OSTI2024

BioXTAS RAW 2 : new developments for a free open-source program for small-angle scattering data reduction and analysis

BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI ; updated automated Guinier fitting and D max finding algorithms; automated series ( e.g. size-exclusion chromatography coupled small-angle X-ray scattering or SEC-SAXS) buffer- and sample-region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using regularized alternating least squares ( REGALS ); creation of electron-density reconstructions using electron density via solution scattering ( DENSS ); a comparison window showing residuals, ratios and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. Furthermore, there is now a RAW API, which can be used without the graphical user interface (GUI), providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

A general Bayesian algorithm for the autonomous alignment of beamlines

Autonomous methods to align beamlines can decrease the amount of time spent on diagnostics, and also uncover better global optima leading to better beam quality. The alignment of these beamlines is a high-dimensional expensive-to-sample optimization problem involving the simultaneous treatment of many optical elements with correlated and nonlinear dynamics. Bayesian optimization is a strategy of efficient global optimization that has proved successful in similar regimes in a wide variety of beamline alignment applications, though it has typically been implemented for particular beamlines and optimization tasks. In this paper, we present a basic formulation of Bayesian inference and Gaussian process models as they relate to multi-objective Bayesian optimization, as well as the practical challenges presented by beamline alignment. We show that the same general implementation of Bayesian optimization with special consideration for beamline alignment can quickly learn the dynamics of particular beamlines in an online fashion through hyperparameter fitting with no prior information. We present the implementation of a concise software framework for beamline alignment and test it on four different optimization problems for experiments on X-ray beamlines at the National Synchrotron Light Source II and the Advanced Light Source, and an electron beam at the Accelerator Test Facility, along with benchmarking on a simulated digital twin. We discuss new applications of the framework, and the potential for a unified approach to beamline alignment at synchrotron facilities.

47 OTHER INSTRUMENTATION↗

NASA NTRS2001

Online Learning Flight Control for Intelligent Flight Control Systems (IFCS)

The research accomplishments for the cooperative agreement 'Online Learning Flight Control for Intelligent Flight Control Systems (IFCS)' include the following: (1) previous IFC program data collection and analysis; (2) IFC program support site (configured IFC systems support network, configured Tornado/VxWorks OS development system, made Configuration and Documentation Management Systems Internet accessible); (3) Airborne Research Test Systems (ARTS) II Hardware (developed hardware requirements specification, developing environmental testing requirements, hardware design, and hardware design development); (4) ARTS II software development laboratory unit (procurement of lab style hardware, configured lab style hardware, and designed interface module equivalent to ARTS II faceplate); (5) program support documentation (developed software development plan, configuration management plan, and software verification and validation plan); (6) LWR algorithm analysis (performed timing and profiling on algorithm); (7) pre-trained neural network analysis; (8) Dynamic Cell Structures (DCS) Neural Network Analysis (performing timing and profiling on algorithm); and (9) conducted technical interchange and quarterly meetings to define IFC research goals.

Niewoehner, Kevin R.↗

DOE OSTI2020

Heterogeneous Reconstruction of Tracks and Primary Vertices With the CMS Pixel Tracker

The High-Luminosity upgrade of the Large Hadron Collider (LHC) will see the accelerator reach an instantaneous luminosity of 7 × 10 34 cm −2 s −1 with an average pileup of 200 proton-proton collisions. These conditions will pose an unprecedented challenge to the online and offline reconstruction software developed by the experiments. The computational complexity will exceed by far the expected increase in processing power for conventional CPUs, demanding an alternative approach. Industry and High-Performance Computing (HPC) centers are successfully using heterogeneous computing platforms to achieve higher throughput and better energy efficiency by matching each job to the most appropriate architecture. In this paper we will describe the results of a heterogeneous implementation of pixel tracks and vertices reconstruction chain on Graphics Processing Units (GPUs). The framework has been designed and developed to be integrated in the CMS reconstruction software, CMSSW. The speed up achieved by leveraging GPUs allows for more complex algorithms to be executed, obtaining better physics output and a higher throughput.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

SmoQyDQMC.jl: A flexible implementation of determinant quantum Monte Carlo for Hubbard and electron-phonon interactions

We introduce the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo algorithm. SmoQyDQMC.jl supports generalized tight-binding Hamiltonians with on-site Hubbard and generalized electron-phonon ( e e -ph) interactions, including non-linear e e -ph coupling and anharmonic lattice potentials. Our implementation uses hybrid Monte Carlo methods with exact forces for sampling the phonon fields, enabling efficient simulation of low-energy phonon branches, including acoustic phonons. The SmoQyDQMC.jl package also uses a flexible scripting interface, allowing users to adapt it to different workflows and interface with other software packages in the Julia ecosystem. The code for this package can be downloaded from our GitHub repository at https://github.com/SmoQySuite/SmoQyDQMC.jl or installed using the Julia package manager. The online documentation, including examples, can be obtained from our document page at https://smoqysuite.github.io/SmoQyDQMC.jl/stable/.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Codebase release r0.3 for SmoQyDQMC.jl

Cohen-Stead, Benjamin (ORCID:0000000279156280)↗

DOE OSTI2020

Open Source Visualization and Analysis Platform for 3D Reconstructions of Materials by Transmission Electron Microscopy

Three-dimensional characterization of materials at the nano- and meso-scale has become possible with transmission and scanning transmission electron microscopes (S/TEM). Its importance has extended to a wide class of nanomaterials such as hydrogen fuel cells, solar cells, industrial catalysts, new battery materials and semiconductor devices, as well as spanning high-tech industry, universities, and national labs. While capable instrumentation is abundant, this rapidly expanding demand for high-resolution tomography is bottlenecked by software that is instead tailored for lower-dose, biological applications and not optimized for higher-resolution materials applications. Existing tomography fails to utilize the chemical information provided by S/TEM spectrometers. To address this problem, this project delivered a scalable, fully functional, freely-distributable, open Source materials tomography package with a modern user interface that enables automated acquisition, alignment, and real-time reconstruction of raw tomography data, and provides advanced segmentation, three-dimensional chemical visualization and analysis optimized for materials applications. It has established an extendable framework capable of automation for high-throughput for the tomography of materials from data acquisition to visualization. Phase I and II delivered a full-featured, cross-platform, clean and integrated application for S/TEM materials tomography. It can read projection data from the microscope, with graphical tools for alignment of data, tomographic reconstruction, segmentation, and visualization of the reconstructed 3D volume. The entire pipeline can be saved to an XML state file, enabling fully reproducible data processing and analysis with a full Python environment for the development of custom algorithms, processing, and analysis requirements. Phase IIB extended the application to provide real-time tomographic reconstruction, "live updates" as data is processed, analysis of big data, and multi-channel tomography. Here, quantitative assessment of nanomaterials can occur as data is being recorded on a 3D visualization platform that accommodates additional information from multiple channels. We provide unmatched high-throughput tomography, where the complete tomographic pipeline from measurement to 3D visualization can occur rapidly. The project was extended to offer capabilities for micro-CT, X-ray, neutron, focused ion beam, atomic electron tomography and atom probe tomography. With over 600 transmission electron microscopes worldwide and approximately 50 coming online each year, the demand and impact of an open-source tomography tool is large. Significant opportunities exist in high-tech industry, universities, and national labs to enable or enhance three-dimensional imaging at the nanoscale and bring automated high-throughput approaches that will accelerate progress in materials characterization and metrology. The project supports a service based business model by enabling lab-specific acquisition and processing customization and integration-support and development that will be provided into Phase III and beyond.

36 MATERIALS SCIENCE↗

DOE OSTI2024

A mapped dataset of surface ocean acidification indicators in large marine ecosystems of the United States

Mapped monthly data products of surface ocean acidification indicators from 1998 to 2022 on a 0.25° by 0.25° spatial grid have been developed for eleven U.S. large marine ecosystems (LMEs). The data products were constructed using observations from the Surface Ocean CO 2 Atlas, co-located surface ocean properties, and two types of machine learning algorithms: Gaussian mixture models to organize LMEs into clusters of similar environmental variability and random forest regressions (RFRs) that were trained and applied within each cluster to spatiotemporally interpolate the observational data. The data products, called RFR-LMEs, have been averaged into regional timeseries to summarize the status of ocean acidification in U.S. coastal waters, showing a domain-wide carbon dioxide partial pressure increase of 1.4 ± 0.4 μatm yr -1 and pH decrease of 0.0014 ± 0.0004 yr -1 . RFR-LMEs have been evaluated via comparisons to discrete shipboard data, fixed timeseries, and other mapped surface ocean carbon chemistry data products. Regionally averaged timeseries of RFR-LME indicators are provided online through the NOAA National Marine Ecosystem Status web portal.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

A public website for the automated assessment and validation of SARS-CoV-2 diagnostic PCR assays

Abstract Summary Polymerase chain reaction-based assays are the current gold standard for detecting and diagnosing SARS-CoV-2. However, as SARS-CoV-2 mutates, we need to constantly assess whether existing PCR-based assays will continue to detect all known viral strains. To enable the continuous monitoring of SARS-CoV-2 assays, we have developed a web-based assay validation algorithm that checks existing PCR-based assays against the ever-expanding genome databases for SARS-CoV-2 using both thermodynamic and edit-distance metrics. The assay-screening results are displayed as a heatmap, showing the number of mismatches between each detection and each SARS-CoV-2 genome sequence. Using a mismatch threshold to define detection failure, assay performance is summarized with the true-positive rate (recall) to simplify assay comparisons. Availability and implementation The assay evaluation website and supporting software are Open Source and freely available at https://covid19.edgebioinformatics.org/#/assayValidation, https://github.com/jgans/thermonucleotide BLAST and https://github.com/LANL-Bioinformatics/assay_validation. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Introduction to ALERT: A User-Interface Tool for Resilient Optimization

As the cyber-physical systems grow in complexity, there is a need for proactive resilience strategies that involve online, adaptive control actions to best prepare for any impending adversarial events. In this technical effort, supported by RD2C LDRD initiative, the project team designed and demonstrated online strategies – referred to as ALERT controls – for proactive and adaptive tuning of existing optimal controls in a microgrid, with quantifiably assured margins of resilience to various cyber-physical adversarial events. This ALERT functionality is made available to the end-users, e.g., the system operators, via an interactive user-interface. The end-users will not only be able to use the interface to visualize the system’s operation under various cyber-physical adversarial scenarios, but also evaluate the amount of tolerance the system has against selected adversarial perturbations of interest (e.g., malfunctioning sensors, suspected attacked measurements) via the adversarial plots. In this technical report, we briefly outline the algorithmic modules of the developed ALERT control technology, and introduce the user-interface tool that allows end-users (e.g., microgrid operators) to enter their system description, specify various operational and resilience requirements, and evaluate the impact of the control decisions via illustrative plots.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2014

Use of Semantic Technology to Create Curated Data Albums

One of the continuing challenges in any Earth science investigation is the discovery and access of useful science content from the increasingly large volumes of Earth science data and related information available online. Current Earth science data systems are designed with the assumption that researchers access data primarily by instrument or geophysical parameter. Those who know exactly the data sets they need can obtain the specific files using these systems. However, in cases where researchers are interested in studying an event of research interest, they must manually assemble a variety of relevant data sets by searching the different distributed data systems. Consequently, there is a need to design and build specialized search and discover tools in Earth science that can filter through large volumes of distributed online data and information and only aggregate the relevant resources needed to support climatology and case studies. This paper presents a specialized search and discovery tool that automatically creates curated Data Albums. The tool was designed to enable key elements of the search process such as dynamic interaction and sense-making. The tool supports dynamic interaction via different modes of interactivity and visual presentation of information. The compilation of information and data into a Data Album is analogous to a shoebox within the sense-making framework. This tool automates most of the tedious information/data gathering tasks for researchers. Data curation by the tool is achieved via an ontology-based, relevancy ranking algorithm that filters out nonrelevant information and data. The curation enables better search results as compared to the simple keyword searches provided by existing data systems in Earth science.

Ramachandran, Rahul↗

NASA NTRS2014

Use of Semantic Technology to Create Curated Data Albums

One of the continuing challenges in any Earth science investigation is the discovery and access of useful science content from the increasingly large volumes of Earth science data and related information available online. Current Earth science data systems are designed with the assumption that researchers access data primarily by instrument or geophysical parameter. Those who know exactly the data sets they need can obtain the specific files using these systems. However, in cases where researchers are interested in studying an event of research interest, they must manually assemble a variety of relevant data sets by searching the different distributed data systems. Consequently, there is a need to design and build specialized search and discovery tools in Earth science that can filter through large volumes of distributed online data and information and only aggregate the relevant resources needed to support climatology and case studies. This paper presents a specialized search and discovery tool that automatically creates curated Data Albums. The tool was designed to enable key elements of the search process such as dynamic interaction and sense-making. The tool supports dynamic interaction via different modes of interactivity and visual presentation of information. The compilation of information and data into a Data Album is analogous to a shoebox within the sense-making framework. This tool automates most of the tedious information/data gathering tasks for researchers. Data curation by the tool is achieved via an ontology-based, relevancy ranking algorithm that filters out non-relevant information and data. The curation enables better search results as compared to the simple keyword searches provided by existing data systems in Earth science.

Ramachandran, Rahul↗

DOE OSTI2020

Machine-Learning Enabled Evaluation of Probability of Piping Degradation In Secondary Systems of Nuclear Power Plants

The transition to condition-based, risk-informed automated maintenance will contribute to a significant reduction of operations and maintenance costs that account for the majority of nuclear power generation costs. Furthermore, of the operations and maintenance costs in U.S. plants, approximately 80% are labor costs. To address the issue of rising operating costs and economic viability, technologies used to perform online monitoring of piping and other secondary system structural components in commercial nuclear power plants (NPPs) are under evaluation. These online monitoring systems have the potential to identify when a more detailed inspection is needed using real time measurements, rather than at a pre-determined inspection interval thus reducing the maintenance cost. This paper describes distributed high-temperature stable fiber sensors fabricated in optical fibers through a roll-to-roll laser direct writing process using femtosecond lasers. Using phase-sensitive optical time domain reflectometry, distributed acoustic and vibration sensors can be developed and deployed to critical components and systems in NPPs to perform active measurements with spatial resolution down to 0.5-meter throughout the piping systems. Complex acoustic and vibration signatures harnessed by distributed sensors are registered and analyzed by artificial intelligence algorithms for degradation detection and flaw identification. Piping elbows with machined-in flaws were instrumented with fiber sensors. High-spatial-resolution data were used to develop and validate machine learning algorithms, including both linear and nonlinear regression, and classification. Additionally, classification and sensor analysis were also performed for data analysis. The paper concludes with recommendations and future work on applications of machine learning enabled high-resolution fiber sensors for piping degradation monitoring in current or future NPPs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗