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DOE OSTI2025

A Weakly Supervised Machine Learning Procedure for Magnet Quench Diagnostics

Voltage taps remain the standard and reliable diagnostic tool for detecting quenches in superconducting magnets. However, they identify a quench only at the time of voltage rise and do not provide information on earlier physical precursors. In this work, we investigate whether acoustic emission data can reveal precursor activity that occurs before conventional voltage detection using machine learning techniques. We introduce an event selection method and a weakly supervised machine learning procedure to learn data-driven criteria for identifying potential acoustic precursors to quenches. Two Convolutional Neural Network (CNN) architectures are trained: one on acoustic sensor events from our selection procedure and one on the Fast Fourier Transforms (FFTs) of these events. Both networks are trained iteratively using confidence-weighted loss functions to associate certain subsets of training data with a precursor label. We evaluate the performance of these models by examining the time distribution of events classified as potential precursors relative to the quench onset. Results indicate that the proposed approach can possibly distinguish acoustic emission events occurring closer to the quench from earlier acoustic activity during ramping, suggesting the potential for flagging quench precursors in acoustic data.

Khan, Maira [Fermilab] (ORCID:0009000891602387)↗

DOE OSTI2026

The LCLStream Ecosystem for Multi-Institutional Dataset Exploration

We describe a new end-to-end experimental data streaming framework designed from the ground up to support new types of applications – AI training, extremely high-rate X-ray time-of-flight analysis, crystal structure determination with distributed processing, and custom data science applications and visualizers yet to be created. Throughout, we use design choices merging cloud microservices with traditional HPC batch execution models for security and flexibility. This project makes a unique contribution to the DOE Integrated Research Infrastructure (IRI) landscape. By creating a flexible, API-driven data request service, we address a significant need for high-speed data streaming sources for the X-ray science data analysis community. With the combination of data request API, mutual authentication web security framework, job queue system, high-rate data buffer, and complementary nature to facility infrastructure, the LCLStreamer framework has prototyped and implemented several new paradigms critical for future generation experiments.

Rogers, David [ORNL] (ORCID:0000000251871768)↗

DOE OSTI2020

Avatar Tools

Supervised machine learning is the process of using past experience to predict the future. "Ensembles" are a machine-learning meta-method that can be applied to most machine learning algorithms. Ensembles generally greatly improve accuracy, reduce or remove most of the design issues presented by machine learning, and are admirably suited to parallel and distributed computation. The Avatar Tools codes are an implementation of ensembles specifically for decision trees. Some features that distinguish Avatar Tools from other "ensembles for decision trees" codes are: (1) Does the bookkeeping necessary for out of bag (OOB) validation. (2) Can use OOB validation to automatically determine optimal ensemble size. (3) Provides an MPI-based parallel implementation, for distributed operation. (4) Provides convenient tools for cross-validation, to assess the accuracy provided by a training set. SAND2020-3858 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Siefert, Christopher↗

DOE OSTI2021

AADL: Anderson Accelerated Deep Learning

We propose a stable, distributed approach to perform AA that accelerates the convergence rate of stochastic first-order optimizers to train neural networks. Differently from previous works, we do not alter neither the scheme to perform AA nor the loss function minimized during the training. To improve robustness against stagnation, we customize general guidelines that suggest to relax the frequency of AA corrections by performing AA only at the end of an entire training epoch. To improve robustness of AA against the stochastic oscillations of first-order optimizers, we average the gradients computed on consecutive stochastic optimization updates. The improved regularity of the converging sequence and the reduced amplitude of stochastic oscillations across consecutive optimization steps allows AA to efficiently extrapolate an improved converging sequence, thereby overcoming limitations of existing approaches to perform AA on stochastic optimization.

Lupo Pasini, Massimiliano [Oak Ridge National Lab.↗

DOE OSTI2025

Stochastic Ensemble Generation for Improved Characterization of Representing Geologic Variability in a Reservoir: IBDP Case Study for SMART Initiative

This document is a poster covering the findings from activities on training data generation, specifically geologic ensemble generation. The generated geologic realizations captured the range of possible permeability distributions of the subsurface at the Illinois Basin - Decatur Project (IBDP) site, based on available well log variabilities. The percentages of reservoirs and baffles in the injection zone and a truncation of baffle permeability led to more variance in the simulations. This will be used to build forward modeling, history matching, and optimization workflows. The geologic realizations were also ranked according to dynamic measures of hydraulic diffusivity, and simulations confirm a greater contrast between the reservoir and the baffles during injection.

stochastic ensemble generation↗

DOE OSTI2026

Towards Scaling Law Analysis For Spatiotemporal Weather Data

Compute-optimal scaling laws are relatively well studied for NLP and CV, where objectives are typically single-step and targets are comparatively homogeneous. Weather forecasting is harder to characterize in the same framework: autoregressive rollouts compound errors over long horizons, outputs couple many physical channels with disparate scales and predictability, and globally pooled test metrics can disagree sharply with per-channel, late-lead behavior implied by short-horizon training. We extend neural scaling analysis for autoregressive weather forecasting from single-step training loss to long rollouts and per-channel metrics. We quantify (1) how prediction error is distributed across channels and how its growth rate evolves with forecast horizon, (2) if power law scaling holds for test error, relative to rollout length when error is pooled globally, and (3) how that fit varies jointly with horizon and channel for parameter, data, and compute-based scaling axes. We find strong cross-channel and cross-horizon heterogeneity: pooled scaling can look favorable while many channels degrade at late leads. We discuss implications for weighted objectives, horizon-aware curricula, and resource allocation across outputs.

Kiefer Jr, Alexander [ORNL] (ORCID:000000025398874↗

DOE OSTI2022

Predicting Rare Earth Element Potential in Produced and Geothermal Waters of the United States via Emergent Self-Organizing Maps

This work applies emergent self-organizing map (ESOM) techniques, a form of machine learning, in the multidimensional interpretation and prediction of rare earth element (REE) abundance in produced and geothermal waters in the United States. Visualization of the variables in the ESOM trained using the input data shows that each REE, with the exception of Eu, follows the same distribution patterns and that no single parameter appears to control their distribution. Cross-validation, using a random subsample of the starting data and only using major ions, shows that predictions are generally accurate to within an order of magnitude. Using the same approach, an abridged version of the U.S. Geological Survey Produced Waters Database, Version 2.3 (which includes both data from produced and geothermal waters) was mapped to the ESOM and predicted values were generated for samples that contained enough variables to be effectively mapped. Results show that in general, produced and geothermal waters are predicted to be enriched in REEs by an order of magnitude or more relative to seawater, with maximum predicted enrichments in excess of 1000-fold. Cartographic mapping of the resulting predictions indicates that maximum REE concentrations exceed values in seawater across the majority of geologic basins investigated and that REEs are typically spatially co-associated. The factors causing this co-association were not determined from ESOM analysis, but based on the information currently available, REE content in produced and geothermal waters is not directly controlled by lithology, reservoir temperature, or salinity.

Engle, Mark A. (ORCID:0000000152587374)↗

DOE OSTI2025

Brief communication: Monitoring snow depth using small, cheap, and easy-to-deploy snow–ground interface temperature sensors

Abstract. Temporally continuous snow depth estimates are vital for understanding changing snow patterns and impacts on permafrost in the Arctic. We trained a random forest machine learning model to predict snow depth from variability in snow–ground interface temperature. The model performed well on Alaska's Seward Peninsula where it was trained and at Arctic evaluation sites (RMSE ≤ 0.15 m). It performed poorly at temperate sites with deeper snowpacks, partially due to training data limitations. Small temperature sensors are cheap and easy to deploy, so this technique enables spatially distributed and temporally continuous snowpack monitoring at high latitudes to an extent previously infeasible.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1975

Information systems and services, user services

The following topics were discussed: (1) data availability and distribution, (2) complete processing systems, (3) subsystems, (4) applications, (5) research for future technology, and (6) education, training opportunities, and materials. Evidence was given that remote sensing technology is being increasingly utilized. Therefore, it was concluded that a second stage of remote sensing technology should be developed.

Landgrebe, D. A.↗

NASA NTRS1990

Measurements of pressures on the wing of an aircraft model during steady rotation

An investigation has been conducted in the Spin Tunnel Facility at the NASA Langley Research Center to measure the pressures on the wing surfaces of a model of a Basic Training Aircraft during steady rotation. The tests were made to determine the nature of the wing pressure distribution during rotations typical of spin entry and steady spin. Comparisons are made between the forces and moments obtained from integrating the pressure field with those measured directly during rotary balance force tests. The results are also compared with estimates determined from a simple numerical model of the wing aerodynamic forces.

Martin, Colin A.↗

NASA NTRS2005

Surveillance system and method having an adaptive sequential probability fault detection test

System and method providing surveillance of an asset such as a process and/or apparatus by providing training and surveillance procedures that numerically fit a probability density function to an observed residual error signal distribution that is correlative to normal asset operation and then utilizes the fitted probability density function in a dynamic statistical hypothesis test for providing improved asset surveillance.

Herzog, James P.↗

NASA NTRS2006

Surveillance system and method having an adaptive sequential probability fault detection test

Bickford, Randall L.↗

NASA NTRS2008

Surveillance System and Method having an Adaptive Sequential Probability Fault Detection Test

Bickford, Randall L.↗

NASA NTRSDate not supplied

NASA LaRC Contribution to the High Angle Working Group of the Third Aeroelastic Prediction Workshop: BSCW Shock Buffet

FUN3D Core Capabilities - Established as a research code in late 1980s; now supports numerous internal and external efforts across the speed range - Solves 2D/3D steady and unsteady Euler and RANS equations on node-based mixed element grids for compressible and incompressible flows - General dynamic mesh capability: any combination of rigid / overset / morphing grids, including 6-DOF effects - Aeroelastic modeling using mode shapes, full FEM, etc. - Constrained / multipoint adjoint-based design and mesh adaptation - Distributed development team using agile/extreme software practices including 24/7 regression, performance testing - Capabilities fully integrated, online documentation, training videos, tutorials

Pawel Chwalowski↗

DOE OSTI2023

Cyberguardians and STEM Warriors (Final Technical Report (FTR))

In the past decade, solar power, with and without energy storage has become the fastest growing source of energy generation in the world. In the U.S., solar employment more than doubled from 105,145 jobs in 2011 to 255,037 jobs in 2021, four times faster than the U.S. job growth rate overall. These factors, combined with technology advancements, creates a skills gap that puts tremendous stress on society to deliver the workers to fill the open job requisitions. The Cyberguardians and STEM Warriors project (Cyberguardians) was designed to address the trained-worker shortage in the energy industry in three ways: 1) by developing educational curriculum that addresses DER technology changes; 2) by delivering curriculum to prospective workers, including military veterans and their families, via universities, community colleges, and vocational training outlets; and 3) introducing individuals who have completed training to employers that can hire them. Cyberguardians exceeded its curriculum goals by producing 27 academic units of university-accredited material (12 total courses) covering energy fundamentals, smart inverters, Distributed Energy Resource (DER) data communication, cybersecurity, standardization, certification, data analytics, and IEEE 1547 standard topics. The North American Board of Certified Energy Practitioners (NABCEP) also accredited the material for use in their credential program. Seven instructors were recruited and trained, and six academic institutions (University of California San Diego, State University of New York, North Carolina State University, Harper Community College, Green Village Academy, and the SunSpec Alliance) were enlisted, meeting program goals. All course material was published under the Creative Commons license and made available royalty free, thus providing a long-lasting public benefit. The program’s outreach program vastly exceeded program goals and incorporated the efforts of 13 outreach partners (11 of which are veteran focused), an advisory board representing 15 companies, webinars and 10’s of thousands of email messages sent to prospective students and hiring managers. Despite these efforts, the global pandemic depressed anticipated program participation by about a third. Still, a total of 396 students enrolled and 289 completed the courses and were accredited. The job applicant task achieved similar results (111 realized vs a 174 goal) but reported job placement was weaker at (9 realized vs. a 51 goal). The Cyberguardians program fills a critical void for cost-effective, royalty-free curriculum and training pertaining to DER technologies and cybersecurity that prospective energy workers must possess to be effective in the 21 st century. On this basis alone, the investment of taxpayer funds will pay dividends for years to come.

14 SOLAR ENERGY↗

DOE OSTI2023

Adaptive language model training for molecular design

Abstract The vast size of chemical space necessitates computational approaches to automate and accelerate the design of molecular sequences to guide experimental efforts for drug discovery. Genetic algorithms provide a useful framework to incrementally generate molecules by applying mutations to known chemical structures. Recently, masked language models have been applied to automate the mutation process by leveraging large compound libraries to learn commonly occurring chemical sequences (i.e., using tokenization) and predict rearrangements (i.e., using mask prediction). Here, we consider how language models can be adapted to improve molecule generation for different optimization tasks. We use two different generation strategies for comparison, fixed and adaptive. The fixed strategy uses a pre-trained model to generate mutations; the adaptive strategy trains the language model on each new generation of molecules selected for target properties during optimization. Our results show that the adaptive strategy allows the language model to more closely fit the distribution of molecules in the population. Therefore, for enhanced fitness optimization, we suggest the use of the fixed strategy during an initial phase followed by the use of the adaptive strategy. We demonstrate the impact of adaptive training by searching for molecules that optimize both heuristic metrics, drug-likeness and synthesizability, as well as predicted protein binding affinity from a surrogate model. Our results show that the adaptive strategy provides a significant improvement in fitness optimization compared to the fixed pre-trained model, empowering the application of language models to molecular design tasks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Distributed Quantum Learning with co-Management in a Multi-tenant Quantum System

The rapid advancement of quantum computing has pushed classical designs into the quantum domain, breaking physical boundaries for computing-intensive and data-hungry applications with the hope that some systems may provide a quantum speedup. For example, variational quantum algorithms have been proposed for quantum neural networks to train deep learning models on qubits, achieving promising results. Existing quantum learning architectures and systems rely on single, monolithic quantum machines with abundant and stable resources, such as qubits. However, fabricating a large, monolithic quantum device is considerably more challenging than producing an array of smaller devices. In this paper, we investigate a distributed quantum system that combines multiple quantum machines into a unified system. We propose DQuLearn, which divides a quantum learning task into multiple subtasks. Each subtask can be executed distributively on individual quantum machines, with the results looping back to classical machines for subsequent training iterations. Additionally, our system supports multiple concurrent clients and dynamically manages their circuits according to the runtime status of quantum workers. Through extensive experiments, we demonstrate that DQuLearn achieves similar accuracies with significant runtime reduction, by up to 68.7% and an increase per-second circuit processing speed, by up to 3.99 times, in a 4-worker multi-tenant setting.

quantum computing↗

DOE OSTI2024

Fault-Tolerant Deep Learning Cache with Hash Ring for Load Balancing in HPC Systems

Large-scale DL on HPC systems like Frontier and Summit uses distributed node-local caching to address scalability and performance challenges. However, as these systems grow more complex, the risk of node failures increases, and current caching approaches lack fault tolerance, jeopardizing large-scale training jobs. We analyzed six months of SLURM job logs from Frontier and found that over 30% of jobs failed after an average of 75 minutes. To address this, we propose fault-tolerance strategies that recache data lost from failed nodes using a hash ring technique for balanced data recaching in the distributed node-local caching, reducing reliance on the PFS. Our extensive evaluations on Frontier showed that the hash ring-based recaching approach reduced training time by approximately 25% compared to the approach that redirects I/O to the PFS after node failures and demonstrated effective load balancing of training data across nodes.

Lee, Seoyeong↗