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DOE OSTI2021

Short-term apartment-level load forecasting using a modified neural network with selected auto-regressive features

Residential electricity load profiles and their diversity have become increasingly important to realize the benefits of Smart or Transactive Energy Networks (TENs). An important element of TENs will be practical, accurate, and implementable residential load forecasting techniques. While there have been many approaches to short-term load forecasting, few have included forecasting for individual households, partly because the high volatility and idiosyncrasies present in individual household load data can pose significant challenges. In this study, we develop a Convolutional Long Short-Term Memory-based neural network with Selected Autoregressive Features (termed a CLSAF model) to improve short-term household electricity load forecasting accuracy by employing three strategies: autoregressive features selection, exogenous features selection, and a “default” state to avoid overfitting at times of high load volatility. We include aggregations of apartments to floor and building level, because utilities may favor transactive approaches that rely on aggregator models, e.g., a cluster of consumers as opposed to an individual. We demonstrate that the CLSAF model, by virtue of its enhanced feature representation and modest computational resources, can accomplish load forecasting in a multi-family residential building across three spatial granularities (individual apartment/household, floor, and building levels), with an accuracy improvement of up to 25% compared to a persistence model. We propose a data screening technique to characterize time-series electricity-load data. This technique is suitable for integration into a TEN ecosystem and allows one to estimate confidence levels of the load forecasts to optimize computational resources and the risks associated with uncertain forecasts.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Methodological challenges and new perspectives of shifting vegetation phenology in eddy covariance data

While numerous studies report shifts in vegetation phenology, in this regard eddy covariance (EC) data, despite its continuous high-frequency observations, still requires further exploration. Furthermore, there is no general consensus on optimal methodologies for data smoothing and extracting phenological transition dates (PTDs). Here, we revisit existing methodologies and present new prospects to investigate phenological changes in gross primary productivity (GPP) from EC measurements. First, we present a smoothing technique of GPP time series through the derivative of its smoothed annual cumulative sum. Second, we calculate PTDs and their trends from a commonly used threshold method that identifies days with a fixed percentage of the annual maximum GPP. A systematic analysis is performed for various thresholds ranging from 0.1 to 0.7. Lastly, we examine the relation of PTDs trends to trends in GPP across the years on a weekly basis. Results from 47 EC sites with long time series (> 10 years) show that advancing trends in start of season (SOS) are strongest at lower thresholds but for the end of season (EOS) at higher thresholds. Moreover, the trends are variable at different thresholds for individual vegetation types and individual sites, outlining reasonable concerns on using a single threshold value. Relationship of trends in PTDs and weekly GPP reveal association of advanced SOS and delayed EOS to increase in immediate primary productivity, but not to the trends in overall seasonal productivity. Drawing on these analyses, we emphasise on abstaining from subjective choices and investigating relationship of PTDs trend to finer temporal trends of GPP. Our study examines existing methodological challenges and presents approaches that optimize the use of EC data in identifying vegetation phenological changes and their relation to carbon uptake.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Leveraging large language models to address data scarcity in machine learning for graphene synthesis

Machine learning in experimental materials science faces significant challenges due to the scarcity of data, which are costly and time-consuming to generate, particularly when relying on in-house experiments. Literature data mining offers a potential solution but introduces issues like mixed data quality, inconsistent formats, and non-uniform reporting of synthesis parameters, resulting in partially missing and heterogeneous features across the dataset. Here, we propose data imputation and feature engineering methods that employ pre-trained large language models (LLMs) to enhance machine learning performance on scarce, heterogeneous datasets, demonstrated on graphene CVD synthesis data and the ML-HydPARK hydrogen storage dataset. GPT models perform data imputation via tailored prompting and semantic normalization of inconsistently reported features through embeddings, for example, to harmonize the complex nomenclature of CVD substrates. Beyond yielding more diverse and richer feature representations than traditional methods such as K-nearest neighbors (KNN) and Multivariate Imputation by Chained Equations (MICE), LLM-based data imputation is evaluated against dataset characteristics and prompting strategies. We vary the level of autonomy granted to the LLM, from generic prompting that leverages pre-trained knowledge for autonomous data generation to data-informed prompting that constrains outputs using target-specific information, and demonstrate which level of autonomy yields superior imputation performance across datasets and feature types. The proposed data engineering methods markedly improve downstream performance; for example, in graphene layer number classification using a support vector machine (SVM), binary accuracy increases from 39% to 65% and ternary accuracy from 52% to 72%. Fine-tuning experiments on both datasets show that combining our proposed LLM-based data imputation and feature encoding methods with numerical machine learning predictors outperforms standalone fine-tuned LLM predictors in data-scarce settings. The proposed strategies emphasize data enhancement techniques rather than refining learning architectures or regularizing loss functions, offering a broadly applicable framework for improving machine learning performance on scarce, inhomogeneous datasets.

Chemical vapor deposition↗

DOE OSTI2026

Measurement Adequacy for Monitoring Data Center Oscillations

Artificial intelligence (AI) training data centers with periodic load profiles can induce sustained grid oscillations across a wide frequency range, making accurate monitoring essential for reliable power system operation. This report evaluates the adequacy of existing measurement systems for monitoring such oscillations, focusing on phasor measurement units (PMUs) and point-on-wave (POW) measurement systems. The analysis shows that while PMUs are highly effective for monitoring low-frequency electromechanical oscillations, they have inherent limitations in accurately representing higher-frequency oscillations due to constraints imposed by reporting rates and the bandwidth of phasor estimation filters. Even when configured with higher reporting rates, the filtering inherent in the phasor estimation process can significantly attenuate oscillation magnitudes, potentially leading to underestimation of oscillatory behavior. This has important implications for compliance and performance monitoring of large loads. To address the limitations associated with PMU-based monitoring, the report examines the use of high-resolution POW measurements, which can capture oscillations across a broader frequency range. However, continuous POW monitoring introduces practical challenges related to large data volumes, communication bandwidth, and real-time data processing. For this reason, the report also discusses emerging approaches that use POW measurements as a complementary capability alongside PMUs to improve observability of oscillations from large data center loads.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Performance of the missing transverse momentum triggers for the ATLAS detector during Run-2 data taking

The factor of four increase in the LHC luminosity, from 0.5 × 10 34 cm -2 s -1 to 2.0 × 10 34 cm -2 s -1 , and the corresponding increase in pile-up collisions during the 2015–2018 data-taking period, presented a challenge for the ATLAS trigger, particularly for those algorithms that select events with missing transverse momentum. The output data rate at fixed threshold typically increases exponentially with the number of pile-up collisions, so the legacy algorithms from previous LHC data-taking periods had to be tuned and new approaches developed to maintain the high trigger efficiency achieved in earlier operations. A study of the trigger performance and comparisons with simulations show that these changes resulted in event selection efficiencies of > 98% for this period, meeting and in some cases exceeding the performance of similar triggers in earlier run periods, while at the same time keeping the necessary bandwidth within acceptable limits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

DEIMoS GUI: An Open-Source User Interface for a High-Dimensional Mass Spectrometry Data Processing Tool

In this paper, we report the creation of a graphical user interface (GUI) for the Data Extraction for Integrated Multidimensional Spectrometry (DEIMoS) tool. DEIMoS is a Python package to process data from high-dimensional mass spectrometry measurements. It is divided into several modules, each representing a data processing step, such as peak detection, alignment, and tandem mass spectra extraction and deconvolution. The inputs for and outputs from DEIMoS can include millions of N-dimensional data points, which can be challenging to visualize in a way that is interactive, informative, and responsive. Here, we used the HoloViz Python data stack, including DataShader and Param, to create an interactive visualization of mass spectrometry data. We believe the GUI will increase the accessibility of DEIMoS, and the visualization methods could be useful for other open-source mass spectrometry tools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Finding, Organizing, and Preserving Legacy Nuclear Test Monitoring Data—Examples from the Livermore Nevada Network

A challenge for geophysical research is the relatively short time for which continuous digital data have been available. There are many events of research interest where much of the data were collected by analog or temporary digital means. These legacy data require special efforts to find, organize, and preserve for future research. Here, we focus on one type of legacy data, nuclear explosions, and associated events (e.g., collapses, aftershocks) of high interest for nuclear monitoring research and development. For nuclear tests conducted in Nevada, the Lawrence Livermore Nevada Network recorded valuable data on a variety of formats. In this article, we briefly review this network, and describe one set of data that previously was available via CD-ROM by request, and since 2018 has become available through Incorporated Research Institutions for Seismology as assembled dataset 18-001.

58 GEOSCIENCES↗

DOE OSTI2024

Roadmap on data-centric materials science

Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transformative shift towards managing vast data collections, digital repositories, and innovative data analytics methods. The integration of artificial intelligence and its subset machine learning, has become pivotal in addressing all these challenges. This Roadmap on Data-Centric Materials Science explores fundamental concepts and methodologies, illustrating diverse applications in electronic-structure theory, soft matter theory, microstructure research, and experimental techniques like photoemission, atom probe tomography, and electron microscopy. While the roadmap delves into specific areas within the broad interdisciplinary field of materials science, the provided examples elucidate key concepts applicable to a wider range of topics. The discussed instances offer insights into addressing the multifaceted challenges encountered in contemporary materials research.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Real-time and post-hoc compression for data from Distributed Acoustic Sensing

Distributed Acoustic Sensing (DAS) is an emerging sensing technology that records the strain-rate along fiber optic cables at high spatial and temporal resolution. This technique is becoming a popular tool in seismology, hydrology, and other subsurface monitoring applications. However, due to the large coverage (10’s of km) and high density of measurements (1m spacing at 100’s of Hz), a DAS installation could produce terabytes of data records per day. Because many DAS instruments are deployed in remote locations, this large data size poses significant challenges to its transfer and storage. In this paper, we explore lossless compression methods to reduce the storage requirement in both real-time and post-hoc scenarios. Here we propose a two-stage compression method to improve the compression ratio and compression speed. This two-stage compression method could reduce the storage requirement by 40%, which is 20% more than other lossless methods, such as ZSTD. We demonstrate that the compression method could complete its operation well before the DAS instrument needs to output the next file, making it suitable for real-time DAS acquisition. We also implement a parallel compression method for a post-hoc scenario and demonstrate that our method could effectively utilize a parallel computer. With 256 CPU cores, our parallel compression method achieves the speed of 26GB/second.

58 GEOSCIENCES↗

DOE OSTI2021

Data Storage and Visualization Solutions for Real Time Simulations and Experiments

There are multiple challenges in performing real time simulations and real time experiments. Data storage and visualization are challenges that could be solved easily and when solved provide rich and valuable insights into the experiments. In this presentation, we will talk about the National Renewable Energy Laboratory solutions to tackle these issues while running real time experiments and simulations. The NREL team has made these open-source for the community to utilize with real time simulations and experiments.

data storage↗

DOE OSTI2021

Data Reduction for Science: Brochure from the Advanced Scientific Computing Research Workshop

Data reduction for science holds promise for addressing the challenges of moving, storing, and processing massive data sets produced by the scientific community. Pursuing the PRDs outlined here will enable advances in data streaming, fast feedback and/or autonomous control of experiments, and faster time to scientific insight. These advances will result in a significant improvement in the ability to transport, store, process and interpret experimental, observational, and computational data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

2021 GeoAI Workshop Report: The Trillion Pixel Challenge

The convergence of geospatial big data with advancements from artificial intelligence, cloud infrastructure, and high-performance computing continues to revolutionize mapping and analysis of Earth's surface in unprecedented detail. Rapid innovations in sensing technologies will soon collect geospatial data in even higher resolution and throughput. These developments offer the potential for breakthroughs in science, policy, and national security via end-to-end GeoAI systems that can provide fresh insights into how humans occupy and alter their environment over time. At the 2021 GeoAI Trillion Pixel workshop, international subject matter experts from government, academia, industry, and nonprofit organizations gathered virtually to discuss the Trillion Pixel GeoAI Challenge. The event focused on six major themes currently influencing scientific innovation and breakthroughs. Particular focus was paid to societal impacts. As an additional takeaway message, the gathering identified remaining application gaps and challenges that are in need of stronger community partnerships and collaborations.

58 GEOSCIENCES↗

DOE OSTI2023

A multiscale recurrent neural network model for predicting energy production from geothermal reservoirs

Optimization of energy production from geothermal reservoirs requires reliable prediction of energy production performance under alternative operation and development scenarios. Traditionally, reservoir simulation models are used for the evaluation and screening of alternative production and development plans. However, simulation models require extensive data collection and modeling efforts and are time-consuming to build, run, and update. Data-driven predictive models, on the other hand, can serve as efficient prediction tools that can be used for decision support and management of daily operations and surveillance activities. Data-driven models become particularly attractive when a reservoir simulation model for a field does not exist and/or is difficult to build. Machine learning (ML)-based data-driven models that have recently become popular in several fields exploit statistical patterns and relations in training data to generate predictions. As such, they tend to perform better in interpolation problems (that is, prediction within the training data range) than when they are used to extrapolate beyond the training data. Production data from geothermal reservoirs tend to exhibit short-term variabilities as well as long-term trends, such as monotonically declining production temperatures. Capturing both short-term features and long-term trends with ML-based models is not trivial. We evaluate the use of recurrent neural networks (RNN) for the prediction of energy production from geothermal reservoirs. RNN is a class of ML architectures that are used to represent and predict sequential/dynamic data. Thus, it can be challenging to apply RNN to problems where long-term trends must be captured and extrapolation beyond the training data range is needed. We introduce the multiscale RNN architecture to extend the application of RNN to detect and predict both short-term variabilities and long-term trends in geothermal data. The developed architecture consists of a long-term component to only capture low-frequency data patterns, and a short-term component to detect features with higher frequency and more nonlinearity. The final prediction is obtained by combining the long-term and short-term predictions. Both synthetic and field data are used to evaluate the presented multiscale RNN model. The prediction performance of the multiscale RNN is compared against those obtained from the regular RNN and the autoregressive (AR) model. The results suggest that the multiscale architecture improves the long-term prediction performance of the regular RNN and enhances its robustness against noise.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials

Here, we present MS25, a benchmark data set for evaluating machine learning interatomic potentials (MLIPs) across diverse materials-relevant systems including MgO surfaces, liquid water, zeolites, a catalytic Pt surface reaction, high-entropy alloys (HEAs), and disordered Zr-oxides. Five MLIP architectures (MACE, NequIP, Allegro, MTP, and Torch-ANI) are trained and tested, focusing not only on traditional metrics (energies, forces, and stresses) but also explicitly validating derived physical observables such as lattice constants, volumes, and reaction barriers. We find that most models reach comparable accuracy on standard error metrics across the simple systems, although equivariant MLIPs offer 1.5–2× improvements over nonequivariant MLIPs in energy and force error for structurally complex or compositionally disordered environments such as HEAs and Zr–O systems. Our analysis highlights that low errors in energy and force predictions do not guarantee reliable observables, emphasizing the necessity of explicit validation. We demonstrate limitations in cross-framework transferability, as models trained on one zeolite framework (CHA) fail to reliably generalize to predictions of structurally distinct frameworks (e.g., MFI). Size-extensive tests show some dependence on system size for MgO, resulting from forced periodicity. The HEA and Zr–O data sets are identified as challenging tests for future benchmarks and MLIP model architecture developments as they show significant differentiation in error between MLIP architectures and are still relatively difficult at 1000 training images. Moving forward, we recommend that benchmarking efforts shift their focus from marginal accuracy improvements in energy and force errors toward identifying and understanding model failure modes, rigorously assessing transferability, and evaluating how their errors affect observable predictions. For researchers looking to choose an MLIP architecture, we suggest selecting equivariant MLIP architectures if the complexity of the system is a challenge. For simple materials problems, auxiliary features such as integration with molecular dynamics engines, trade-offs between computational data set generation cost vs MLIP inference speed, and framework integration may play a more important decision factor than small differences in error metrics that are unlikely to matter for production-level research.

chemical structure↗

DOE OSTI2023

An Experimental Investigation of Students’ Learning Effects When Using a Simplified Nuclear Simulator

Securing enough data has been a main challenge in human reliability analysis (HRA). Many researchers and institutes have made a lot of efforts for collecting HRA data to produce reasonable human error probabilities (HEPs) as well as reduce the uncertainty of HRA quantification. Representatively, U.S. Nuclear Regulatory Commission (U.S. NRC), Korea Atomic Energy Research Institute (KAERI) and Idaho National Laboratory (INL) have led lots of empirical research regarding the HRA data collection. The U.S. NRC and KAERI have mainly carried out full-scope simulator research collecting HRA data through experiments using full-scope simulators with actual operators. In contrast, INL has experimentally collected the data using simplified simulators and student operators. INL has proposed the Simplified Human Error Experimental Program (SHEEP) framework to complement full-scope data collection efforts by suggesting a way to infer full-scope data based on experimental data collected from students operating simplified simulators, specifically the Rancor Microworld Simulator (Rancor) and the Compact Nuclear Simulator (CNS). The aim of the SHEEP framework is to lower the entry point for collecting useful HRA data by securing large sample sizes at a reasonable amount of cost and labor while also guaranteeing a high degree of freedom when designing experiments. The authors’ previous research investigated whether data collected from the SHEEP framework could support a representative full-scope study. Besides, human performance differences between professional and student operators when using Rancor and CNS have been analyzed to understand the lack of fidelity of the simplified simulators and student operators within the SHEEP study. As a follow up research, this study experimentally investigates students’ learning effects and the performance trends over a certain period when using Rancor. This study aims to find out 1) how much training or education is required to collect HRA data from non-experts (i.e., students) when using Rancor and 2) how much differences there are in human performance measures between students and professional operators. In this study, a longitudinal experiment is developed. The four experiment trials with two weeks interval are carried out for sixteen undergraduate students majoring nuclear engineering at Chosun University. Totally four scenarios randomly selected from ten Rancor scenarios are used in each experiment trial. Four human performance measurements (i.e., workload, situation awareness, time and error) are considered in the experiment. Lastly, the trend of students’ performance is compared with operator data having been collected from the previous experiment.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2026

Identifying Differential Equations in Fourier Domain (FourierIdent)

We investigate identifying differential equations in the frequency domain. Fourier analysis is an important tool in theoretical analysis and numerical solvers of differential equations, yet there is limited work in exploring this connection in the identification of differential equations. This paper aims to identify the underlying differential equation in the frequency domain, from a given single realization of the differential equation perturbed by noise. Such setting imposes difficulties which are different from other identification methods where computation is carried out in the physical domain. We propose several ways to mitigate the challenges arising from noise in data and large differences in the magnitudes of frequency responses. The main takeaways are that identifying differential equations solely in the frequency domain is challenging, the method we propose is based on a form of domain partitions in the frequency domain, and this method shows benefits for complex data even with high level of noise. We introduce a Fourier feature denoising, and define the meaningful data region and the core regions of features to reduce the effect of noise in the frequency domain and to enhance the accuracy in coefficient identification. The proposed method is tested on various differential equations with linear, nonlinear, and high-order derivative feature terms, and shows advantages on complex data with many frequency modes, even under high level of noise.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Model-Based Approaches to Generate Knowledge from Data in a Plant Reliability Context

One challenge that nuclear power plant system engineers are facing is continuous generation of an extremely large amount of equipment reliability (ER) data. These data elements come in textual (e.g., condition reports) and numeric (e.g., generated by monitoring systems) forms. They provide system engineers with valuable insights and information by discovering anomalous behaviors or degradation trends, identifying possible causes behind such behaviors and trends, and predicting their direct consequences. This paper directly targets the knowledge generation from ER data by putting “data into context.” We employ model-based system engineering (MBSE) of systems and assets to represent and capture their architecture and functional (i.e., cause-effect) relations. ER data elements are processed by first identifying which of the developed MBSE elements they are referring to. This task is harder for textual data since the information contained in issue or maintenance reports needs to be “understood” by a computational tool. We called this process “knowledge extraction” since our methods extract knowledge from textual data. Last, once numeric and textual ER data elements have been processed and “understood,” we discover possible cause-effect relations among them. This is performed by observing whether a logical connection through the MBSE models exists, and if there is a temporal relationship among them. The logic and temporal are the two main ingredients to perform “machine reasoning” from ER data.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2020

An Empirical Study on the Use of the Rancor Microworld Simulator to Support Full-scope Data Collection

A lack of data has been identified as a major challenge in human reliability analysis (HRA). Accordingly, several institutes and researchers have tried to collect HRA data from different data sources such as actual historical measurements, expert judgements, or simulator studies. While the most recent studies predominantly focus on collecting data using full-scope simulators with actual operators, Idaho National Laboratory (INL) has begun to collect HRA data using a simplified simulator, i.e., the Rancor Microworld simulator, with student participants. Full-scope studies have been known to have several intrinsic challenges to securing enough quantity of the data due to many reasons like the high cost for performing experiments or requiring actual operators’ cooperation. The ultimate goal of INL’s effort aims to infer actual operators’ data collected from a full-scope simulator on the basis of microworld data with student subjects as well as collect additional data that could be missed in the full-scope research. As a first step to achieve this goal, this paper projects an experimental plan for investigating the differences in human performance between individuals in two groups: 1) an actual operator and 2) a student when using the Rancor Microworld simulator. A randomized factorial experiment design has been developed with two independent variables, i.e., type of scenario and type of subject. Six human performance measures, i.e., 1) time, 2) error, 3) workload, 4) situation awareness, 5) patterns of attention and 6) the number of manipulations were selected. A couple of scenarios and their procedures available to the Rancor Microworld simulator have been developed.

99 GENERAL AND MISCELLANEOUS↗