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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 OSTI2026

Machine Learning-Based Anomaly Detection for PMT Data Quality Monitoring in the SBN and DUNE

Maintaining high-quality detector data is essential for achieving the scientific objectives of the Short-Baseline Neutrino (SBN) Program at Fermilab. Current data quality monitoring (DQM) procedures rely primarily on threshold-based metrics and manual inspection of detector monitoring plots, making the detection of subtle or gradually developing anomalies both time-consuming and dependent on expert interpretation. This project developed and evaluated a machine-learning workflow for automatically identifying anomalous photomultiplier tube (PMT) channels in the Short-Baseline Near Detector (SBND) using optical-hit amplitude data. A Python-based analysis program was developed to process ROOT files, extract statistical features describing individual PMT amplitude distributions, and generate feature vectors for anomaly detection. These features were used to train an Isolation Forest model using data representing normal detector operation. The trained model was subsequently applied to independent detector runs to identify channels exhibiting statistically unusual behavior relative to the learned reference response. To support expert interpretation, the workflow generated complementary diagnostic products, including anomaly score distributions, normalized amplitude comparisons, decision-tree visualizations, and principal component analysis (PCA) projections. This project demonstrated the feasibility of integrating unsupervised machine learning into detector data-quality monitoring and developed a complete workflow for automated PMT performance assessment to aid expert-driven review. Beyond its technical contributions, the VFP appointment fostered a research collaboration between Aurora University and Fermilab and provided direct workforce development benefits by training the visiting faculty member in detector-scale machine-learning methods that are now being incorporated into undergraduate coursework and research. The methodology developed here provides a foundation for future applications to ProtoDUNE and other liquid argon time projection chamber (LArTPC) detectors, contributing to ongoing efforts to improve detector reliability, reduce manual monitoring requirements, and enable scalable data quality monitoring for future large-scale neutrino experiments, including the Deep Underground Neutrino Experiment (DUNE).

Colón Santana, Juan A. [Unlisted, US, IL]↗
DOE OSTI2023

DDStore: Distributed Data Store for Scalable Training of Graph Neural Networks on Large Atomistic Modeling Datasets

Graph neural networks (GNNs) are a class of Deep Learning models used in designing atomistic materials for effective screening of large chemical spaces. To ensure robust prediction, GNN models must be trained on large volumes of atomistic data on leadership class supercomputers. Even with the advent of modern architectures that consist of multiple storage layers that include node-local NVMe devices in addition to device memory for caching large datasets, extreme-scale model training faces I/O challenges at scale.We present DDStore, an in-memory distributed data store designed for GNN training on large-scale graph data. DDStore provides a hierarchical, distributed, data caching technique that combines data chunking, replication, low-latency random access, and high throughput communication. DDStore achieves near-linear scaling for training a GNN model using up to 1000 GPUs on the Summit and Perlmutter supercomputers, and reaches up to a 6.15x reduction in GNN training time compared to state-of-the-art methodologies.

Choi, Jong Youl↗
DOE OSTI2020

A machine learning study on spinodal clumping in heavy ion collisions

Possible observables of baryon number clustering due to the instabilities occurring at a first order QCD phase transition are discussed. The dynamical formation of baryon clusters at a QCD phase transition can be described by numerical fluid dynamics, augmented with a gradient term and an equation of state with a mechanically unstable region. It is shown that the dynamical description of this phase transition, in nuclear collisions, will lead to the formation of dense baryon clusters at the phase boundary. State-of-the-art machine learning methods find that the coordinate space clumping leaves characteristic imprints on the spatial net density distribution in almost every event. On the other hand the momentum distributions do not show any clear event-by-event features. Lastly, it is shown that the 'third order' cumulant, the skewness, shows a peak at the beam energy where the system, created in the heavy ion collision, reaches the deconfinement phase transition.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

DiffLense: a conditional diffusion model for super-resolution of gravitational lensing data

Abstract Gravitational lensing data is frequently collected at low resolution due to instrumental limitations and observing conditions. Machine learning-based super-resolution techniques offer a method to enhance the resolution of these images, enabling more precise measurements of lensing effects and a better understanding of the matter distribution in the lensing system. This enhancement can significantly improve our knowledge of the distribution of mass within the lensing galaxy and its environment, as well as the properties of the background source being lensed. Traditional super-resolution techniques typically learn a mapping function from lower-resolution to higher-resolution samples. However, these methods are often constrained by their dependence on optimizing a fixed distance function, which can result in the loss of intricate details crucial for astrophysical analysis. In this work, we introduce DiffLense , a novel super-resolution pipeline based on a conditional diffusion model specifically designed to enhance the resolution of gravitational lensing images obtained from the Hyper Suprime-Cam Subaru Strategic Program (HSC-SSP). Our approach adopts a generative model, leveraging the detailed structural information present in Hubble space telescope (HST) counterparts. The diffusion model, trained to generate HST data, is conditioned on HSC data pre-processed with denoising techniques and thresholding to significantly reduce noise and background interference. This process leads to a more distinct and less overlapping conditional distribution during the model’s training phase. We demonstrate that DiffLense outperforms existing state-of-the-art single-image super-resolution techniques, particularly in retaining the fine details necessary for astrophysical analyses.

Computer Science↗
DOE OSTI2022

Using probabilistic solar power forecasts to inform flexible ramp product procurement for the California ISO

How can independent system operators (ISOs) take advantage of probabilistic solar forecasts to lower generation costs and improve reliability of power systems? We discuss one three-step approach for doing so, focusing on how such forecasts might help the California Independent System Operator (CAISO) prepare unexpected net load ramps, where net load equals gross demand minus wind and solar production. First, we enhance an existing solar forecasting system to provide well-calibrated hours-ahead probabilistic forecasts. We then relate the degree of uncertainty reflected in the forecasted prediction intervals (independent variables) to error distributions for net load ramp forecasts for the CAISO real-time market (dependent variable) using machine learning and quantile regression. Projected ramp forecast errors conditioned on solar uncertainty are translated into flexible ramp requirements that therefore reflect real-time meteorological and solar conditions, improving on typical ISO procedures. Detailed descriptions are provided on the quantile regression and kth-nearest neighbor categorization methods for accomplishing that translation. Finally, a multiple time-scale look-ahead market simulation model is applied to a 118-bus IEEE Reliability Test System, modified to represent the CAISO generation mix and demand distributions. The model runs quantify how solar-conditioned ramp requirements can, first, decrease operating costs by reducing requirements compared to often conservative unconditional methods and, second, decrease generation scarcity events and consequently improve reliability by increasing flexibility requirements at times when unconditional forecast-based requirements understate actual ramp uncertainty. Solar-conditioned ramp requirements are found to reduce generation operating costs by about 2% for the test system (which would be equivalent to over $\$100$ million per year for a CAISO-size system).

14 SOLAR ENERGY↗
DOE OSTI2023

Privacy-preserving federated learning: Application to behind-the-meter solar photovoltaic generation forecasting

Here, the growing usage of decentralized renewable energy sources has made accurate estimation of their aggregated generation crucial for maintaining grid flexibility and reliability. However, the majority of distributed photovoltaic (PV) systems are behind-the-meter (BTM) and invisible to utilities, leading to three challenges in obtaining an accurate forecast of their aggregated output. Firstly, traditional centralized prediction algorithms used in previous studies may not be appropriate due to privacy concerns. There is therefore a need for decentralized forecasting methods, such as federated learning (FL), to protect privacy. Secondly, there has been no comparison between localized, centralized, and decentralized forecasting methods for BTM PV production, and the trade-off between prediction accuracy and privacy has not been explored. Lastly, the computational time of data-driven prediction algorithms has not been examined. This article presents a FL power forecasting method for PVs, which uses federated learning as a decentralized collaborative modeling approach to train a single model on data from multiple BTM sites. The machine learning network used to design this FL-based BTM PV forecasting model is a multi-layered perceptron, which ensures privacy and security of the data. Comparing the suggested FL forecasting model to non-private centralized and entirely private localized models revealed that it has a high level of accuracy, with an RMSE that is 18.17% lower than localized models and 9.9% higher than centralized models.

14 SOLAR ENERGY↗
DOE OSTI2024

At Risk Population Estimates for Belarus, Poland and Slovakia with Machine Learning

High-resolution gridded population modeling is crucial for various applications, including disaster response planning, infectious disease spread modeling, climate change impact estimation, policy development, and more. Multiple gridded population datasets have been developed, each tailored to meet specific objectives. Among them, LandScan Global dataset is designed to represent ambient and unwarned population distributions. However, this dataset relies on a statistical approach that requires manual adjustments, making it time consuming and labour intensive. Existing machine learning (ML) methods often train and test at different spatial resolutions, potentially leading to inflated results, and they rely on Census population totals for disaggregation. To address these limitations, in this study we developed population estimates using ML models trained and tested at a consistent 30 arc-second resolution (≈1 square kilometer), specifically using Random Forest (RF) and XGBoost. These models were trained on 2020 datum to predict for 2021 for three countries: Belarus, Poland, and Slovakia. Our findings show that both RF (MAE varies from 5.75 to 13.25) and XGBoost (MAE varies from 8.15 to 23.44) model performance is close to LandScan Global estimates. Furthermore, neither of the models performed the best across all grid cells: the RF model was more effective in areas with lower populations, while XGBoost excelled in more densely populated regions. The proposed approach can be used for countries where the Census data is not available.

Lebakula, Viswadeep [ORNL] (ORCID:0000000152935914↗
DOE OSTI2026

User Manual - HydraGNN v5.0: Distributed Implementation of Multi-Tasking Graph Neural Networks

This document serves as the user manual for HydraGNN v5.0, a scalable graph neural network (GNN) architecture for simultaneous prediction of multiple target properties using multi-task learning (MTL). This version of HydraGNN has been developed primarily to support the development, training, and deployment of predictive graph-based deep learning (DL) models for atomistic materials modeling. HydraGNN is templated over 13 message-passing policies, including invariant models (GIN, PNA, PNAPlus, GAT, MFC, CGCNN, SAGE, SchNet, DimeNet) and equivariant models (EGNN, PNAEq, PAINN, MACE), and supports distributed training via distributed data parallelism (DDP), DeepSpeed, and Fully Sharded Data Parallelism (FSDP) on leadership-class supercomputers. Although HydraGNN can be applied to problems beyond atomistic materials modeling, its current use is confined to homogeneous graphs. Additional capabilities include machine-learned interatomic potentials with energy-conserving forces, General, Powerful, and Scalable Graph Transformer (GraphGPS) global attention, periodic boundary conditions, hyperparameter optimization, mixed-precision training, and uncertainty quantification.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Factorization Machine Learning for Disaggregation of Transmission Load Profiles with High Penetration of Behind-the-Meter Solar

The ever-growing high penetration of ubiquitously distributed energy resources, especially behind-the-meter solar (BTM) generations, has significant impacts on nodal load (i.e., net injection) profiles and consequently caused imperative operational challenges to system operators such as regional transmission organizations (RTOs). Illustrated by real-world nodal data and examples at PJM Interconnection, this paper first discusses the application and necessity of effectively extracting daily nodal load profiles in a non-intrusive manner. More importantly, a novel bi-level architecture, including Factorization Machines (FM) learning procedure has been proposed to effectively disaggregate not only one node but every node in an RTO service territory. Specifically, FM leaning is adopted to capture the interconnections between related features to better utilize the correlation between buses in the same region and between a single bus and the zonal load. The proposed bi-level technique is numerically validated using real-world, minute-level, normalized, and anonymized nodal data at PJM service territory.

behind the meter solar, load disaggregation, load ↗
DOE OSTI2022

Adaptive Hierarchical Cyber Attack Detection and Localization in Active Distribution Systems

Development of a cyber security strategy for the active distribution systems is challenging due to the inclusion of distributed renewable energy generations. Here this paper proposes an adaptive hierarchical cyber attack detection and localization framework for distributed active distribution systems via analyzing electrical waveforms. Cyber attack detection is based on a sequential deep learning model, via which even minor cyber attacks can be identified. The two-stage cyber attack localization algorithm first estimates the cyber attack sub-region, and then localize the specified cyber attack within the estimated subregion. We propose a modified spectral clustering-based network partitioning method for the hierarchical cyber attack ‘coarse’ localization. Next, to further narrow down the cyber attack location, a normalized impact score based on waveform statistical metrics is proposed to obtain a ‘fine’ cyber attack location by characterizing different waveform properties. Finally, compared with classical and state-of-art methods, a comprehensive quantitative evaluation with two case studies shows promising estimation results of the proposed framework.

42 ENGINEERING↗
DOE OSTI2021

Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy

Here we report a comprehensive computational study of unsupervised machine learning for extraction of chemically relevant information in X-ray absorption near edge structure (XANES) and in valence-to-core X-ray emission spectra (VtC-XES) for classification of a broad ensemble of sulphorganic molecules. By progressively decreasing the constraining assumptions of the unsupervised machine learning algorithm, moving from principal component analysis (PCA) to a variational autoencoder (VAE) to t-distributed stochastic neighbour embedding (t-SNE), we find improved sensitivity to steadily more refined chemical information. Surprisingly, when embedding the ensemble of spectra in merely two dimensions, t-SNE distinguishes not just oxidation state and general sulphur bonding environment but also the aromaticity of the bonding radical group with 87% accuracy as well as identifying even finer details in electronic structure within aromatic or aliphatic sub-classes. We find that the chemical information in XANES and VtC-XES is very similar in character and content, although they unexpectedly have different sensitivity within a given molecular class. We also discuss likely benefits from further effort with unsupervised machine learning and from the interplay between supervised and unsupervised machine learning for X-ray spectroscopies. Our overall results, i.e., the ability to reliably classify without user bias and to discover unexpected chemical signatures for XANES and VtC-XES, likely generalize to other systems as well as to other one-dimensional chemical spectroscopies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Probing effective field theory operators in the associated production of top quarks with a Z boson in multilepton final states at $\sqrt{s}$ = 13 TeV

A search for new top quark interactions is performed within the framework of an effective field theory using the associated production of either one or two top quarks with a Z boson in multilepton final states. The data sample corresponds to an integrated luminosity of 138 fb -1 of proton-proton collisions at √s = 13 TeV collected by the CMS experiment at the LHC. Five dimension-six operators modifying the electroweak interactions of the top quark are considered. Novel machine-learning techniques are used to enhance the sensitivity to effects arising from these operators. Distributions used for the signal extraction are parameterized in terms of Wilson coefficients describing the interaction strengths of the operators. All five Wilson coefficients are simultaneously fit to data and 95% confidence level intervals are computed. All results are consistent with the SM expectations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

D2NO: Efficient handling of heterogeneous input function spaces with distributed deep neural operators

Neural operators have been applied in various scientific fields, such as solving parametric partial differential equations, dynamical systems with control, and inverse problems. However, challenges arise when dealing with input functions that exhibit heterogeneous properties, requiring multiple sensors to handle functions with minimal regularity. To address this issue, discretization-invariant neural operators have been used, allowing the sampling of diverse input functions with different sensor locations. However, existing frameworks still require an equal number of sensors for all functions. We propose a novel distributed approach to further relax the discretization requirements and solve the heterogeneous dataset challenges. Our method involves partitioning the input function space and processing individual input functions using independent and separate neural networks. A centralized neural network is used to handle shared information across all output functions. This distributed methodology reduces the number of gradient descent back-propagation steps, improving efficiency while maintaining accuracy. Here, we demonstrate that the corresponding neural network is a universal approximator of continuous nonlinear operators and present three numerical examples to validate its performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

Multireference (MR) diagnostics are common tools for identifying strongly correlated electronic structure that makes single-reference (SR) methods (e.g., density functional theory or DFT) insufficient for accurate property prediction. However, MR diagnostics typically require computationally demanding correlated wave function theory (WFT) calculations, and diagnostics often disagree or fail to predict MR effects on properties. To overcome these challenges, we introduce a semi-supervised machine learning (ML) approach with virtual adversarial training (VAT) of an MR classifier using 15 WFT and DFT MR diagnostics as inputs. In semi-supervised learning, only the most extreme SR or MR points are labeled, and the remaining point labels are learned. The resulting VAT model outperforms the alternatives, as quantified by the distinct property distributions of SR- and MR-classified molecules. Additionally, to reduce the cost of generating inputs to the VAT model, we leverage the VAT model’s robustness to noisy inputs by replacing WFT MR diagnostics with regression predictions in an MR decision engine workflow that preserves excellent performance. We demonstrate the transferability of our approach to larger molecules and those with distinct chemical composition from the training set. This MR decision engine demonstrates promise as a low-cost, high-accuracy approach to the automatic detection of strong correlation for predictive high-throughput screening.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Adaptive hyperparameter updating for training restricted Boltzmann machines on quantum annealers

Restricted Boltzmann Machines (RBMs) have been proposed for developing neural networks for a variety of unsupervised machine learning applications such as image recognition, drug discovery, and materials design. The Boltzmann probability distribution is used as a model to identify network parameters by optimizing the likelihood of predicting an output given hidden states trained on available data. Training such networks often requires sampling over a large probability space that must be approximated during gradient based optimization. Quantum annealing has been proposed as a means to search this space more efficiently which has been experimentally investigated on D-Wave hardware. D-Wave implementation requires selection of an effective inverse temperature or hyperparameter (β) within the Boltzmann distribution which can strongly influence optimization. Here, we show how this parameter can be estimated as a hyperparameter applied to D-Wave hardware during neural network training by maximizing the likelihood or minimizing the Shannon entropy. We find both methods improve training RBMs based upon D-Wave hardware experimental validation on an image recognition problem. Neural network image reconstruction errors are evaluated using Bayesian uncertainty analysis which illustrate more than an order magnitude lower image reconstruction error using the maximum likelihood over manually optimizing the hyperparameter. The maximum likelihood method is also shown to out-perform minimizing the Shannon entropy for image reconstruction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Temporal Characterization and Filtering of Sensor Data to Support Anomaly Detection

Here, we present an approach for characterizing complex temporal behavior in the sensor measurements of a system in order to support detection of anomalies in that system. We first characterize typical behavior by extending a hidden Markov model-based approach to time series alignment. We then use a trace of that learned behavior to develop a particle filter that enables efficient estimation of the filtering distribution on the state space. This produces filtered residuals that can then be used in an anomaly detection framework. Our motivating example is the daily behavior of a building’s heating, ventilation, and air conditioning (HVAC) system, using sensor measurements that arrive every minute and induce a state space with 15,120 states. We provide an end-to-end demonstration of our approach showing improved performance of anomaly detection after application of alignment and filtering compared to the unaligned data. The proposed model is implemented as a computationally efficient R package alignts (align time series) built with R and Fortran 95 with OpenMP support.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Generating synthetic occupants for use in building performance simulation

Occupant behaviour simulation frameworks can employ synthetic populations to characterize occupancy and behavioural patterns in buildings based on observed demographic data at a certain geographical location. For buildings, very few synthetic occupant populations have been generated. This paper uses a Bayesian Networks (BN) structural learning approach to synthesize populations of occupants in a multi-family housing case study. Two additional cases of office occupants and senior housing residents are considered as a cross-case comparison. Furthermore, we draw upon the extended version of drivers-needs-actions-systems (DNAS) framework to guide the selection of variables and data imputation. Our results show that the BN approach is powerful in learning the structure of data sets. The synthetic data sets successfully match the joint distributions of the underlying combined data sets. Experiments on the multi-family housing particularly show better performance than the office and senior housing cases.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

A new calibration method for charm jet identification validated with proton-proton collision events at $\sqrt{s}$ =13 TeV

Many measurements at the LHC require efficient identification of heavy-flavour jets, i.e. jets originating from bottom (b) or charm (c) quarks. An overview of the algorithms used to identify c jets is described and a novel method to calibrate them is presented. This new method adjusts the entire distributions of the outputs obtained when the algorithms are applied to jets of different flavours. It is based on an iterative approach exploiting three distinct control regions that are enriched with either b jets, c jets, or light-flavour and gluon jets. Results are presented in the form of correction factors evaluated using proton-proton collision data with an integrated luminosity of 41.5 fb$^{-1}$ at √s = 13 TeV, collected by the CMS experiment in 2017. The closure of the method is tested by applying the measured correction factors on simulated data sets and checking the agreement between the adjusted simulation and collision data. Furthermore, a validation is performed by testing the method on pseudodata, which emulate various mismodelling conditions. The calibrated results enable the use of the full distributions of heavy-flavour identification algorithm outputs, e.g. as inputs to machine-learning models. Thus, they are expected to increase the sensitivity of future physics analyses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗