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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Wind Speed Prediction with Spatio–Temporal Correlation: A Deep Learning Approach

Wind speed prediction with spatio–temporal correlation is among the most challenging tasks in wind speed prediction. In this paper, the problem of predicting wind speed for multiple sites simultaneously is investigated by using spatio–temporal correlation. This paper proposes a model for wind speed prediction with spatio–temporal correlation, i.e., the predictive deep convolutional neural network (PDCNN). The model is a unified framework, integrating convolutional neural networks (CNNs) and a multi-layer perceptron (MLP). Firstly, the spatial features are extracted by CNNs located at the bottom of the model. Then, the temporal dependencies among these extracted spatial features are captured by the MLP. In this way, the spatial and temporal correlations are captured by PDCNN intrinsically. Finally, PDCNN generates the predicted wind speed by using the learnt spatio–temporal correlations. In addition, three error indices are defined to evaluate the prediction accuracy of the model on the wind turbine array. Experiment results on real-world data show that PDCNN can capture the spatio–temporal correlation effectively, and it outperforms the conventional machine learning models, including multi-layer perceptron, support vector regressor, decision tree, etc.

17 WIND ENERGY↗
DOE OSTI2024

Machine learning for accuracy in density functional approximations

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the predictive power of computationally efficient electronic structure methods, such as density functional theory, to chemical accuracy and to correct for fundamental errors in density functional approaches. In this paper, recent progress in applying machine learning to improve the accuracy of density functional and related approximations is reviewed. Promises and challenges in devising machine learning models transferable between different chemistries and materials classes are discussed with the help of examples applying promising models to systems far outside their training sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

SIGHT: Stacked Integration of Geospatial Hierarchical Typologies for Inferring Building Characteristics

Building characteristics are often absent in building stock datasets, particularly in regions most vulnerable to climate change and requiring effective disaster management strategies. Traditional machine learning approaches, while widely used to predict building attributes, typically neglect the spatial context of the data, leading to less accurate and reliable outcomes. To address these challenges, this paper introduces a novel algorithm, the Stacked Integration of Geospatial Hierarchical Typologies. This algorithm adapts a meta-learning framework to incorporate geospatial context into the predictive modeling process. We demonstrate the utility of the algorithm through two primary use cases: building use type classification and building height prediction. The algorithm consistently achieved or exceeded a 0.94 macro average F1 score across five geographically distinct countries for building use type classification. For building height prediction, it accurately predicted heights with a root mean square error of 3.01 in a comprehensive study using roughly 3.6 million buildings in Japan. These results underscore the benefits of integrating spatial hierarchies into machine learning models, enhancing both predictive accuracy and reliability in geospatial modeling. This work introduces a new algorithm to address the pervasive data sparsity issue in existing building stock datasets.

Adams, Daniel [ORNL] (ORCID:0000000196950577)↗
DOE OSTI2026

The high explosives & affected targets (HEAT) dataset

Artificial Intelligence (AI) surrogate models offer a computationally efficient alternative to full-physics simulations, yet no existing datasets are publicly available for training, testing, and validation of machine learning models of the dynamics of high-explosive driven shocks through multiple materials. Shock propagation through materials is a computationally challenging problem because simulations must include material-specific equations of state (EOS) along with descriptions of other physical processes such as plastic deformation, phase change, damage processes, fluid instabilities, and multi-material interactions. Shocks are typically initiated by high-velocity impacts or explosive loading. The latter case necessitates the addition of models of reactive materials to represent high-explosive (HE) detonation. Here, to address the lack of an expansive dataset for multi-material shock propagation in the AI/ML community, we present the High-Explosives and Affected Targets (HEAT) Dataset. HEAT is a physics-rich collection of two-dimensional, cylindrically symmetric, simulations generated using an Eulerian, multi-material, shock-propagation code developed at Los Alamos National Laboratory. The dataset includes two partitions: (1) the expanding shock-cylinder (CYL) simulations, Figs. 1, and (2) the Perturbed Layered Interface (PLI) simulations, Fig. 2. Entries in both partitions consist of time series of arrays of thermodynamic fields (pressure, density, and temperature), kinematic fields (position and velocity), and additional fields that depend on thermodynamic and/or kinematic fields (e.g., material stress). Materials in the CYL partition include solids (aluminium, copper, depleted uranium, stainless steel, tantalum, and a generic polymer), a liquid (water), gases (air, nitrogen), and a generic detonating material (high explosive, HE). The PLI partition spans a highly varying geometry but consists of fixed materials across entries: Copper, aluminium, stainless steel, generic polymer, and generic HE. HEAT captures critical phenomena such as momentum transfer, shock propagation, plastic deformation, and thermal effects, making HEAT a valuable benchmark for development of AI/ML emulation of multi-material shock propagation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Predicting Power Outage During Extreme Weather with EAGLE-I and NWS Datasets

Extreme weather events, such as hurricanes, severe thunderstorms, and floods can significantly disrupt power grid systems, leading to electrical outages that result in inconvenience, economic losses, and life-threatening situations. There is a growing need for a robust and precise predictive model to forecast power outages, which will help prioritize emergency response before, during, and after extreme weather events. In this paper, we introduce machine-learning models that predict power outage risk at the state level during and after extreme weather events. We jointly utilized two publicly available datasets: the U.S. historical power outage data collected by the Environment for Analysis of Geo-Located Energy Information (EAGLE-I™) system, and the National Weather Service historical weather alert data sets. We highlight our initial result and discuss future work aimed at enhancing the model's robustness and accuracy for real-world applications.

Lee, Sangkeun (Matt)↗
DOE OSTI2023

Characterizing Quantum Classifier Utility in Natural Language Processing Workflows

Quantum Natural Language Processing (QNLP) develops natural language processing (NLP) models for deployment on quantum computers. We explore feature and data prototype selection techniques to address challenges posed by encoding high dimensional features. Our study builds quantum circuit classifiers that includes classical feature pre-processing, quantum embedding and quantum model training. The quantum models are built on 4 or 6 qubits and the quantum neural network (QNN) uses the established bricklayer design. We compare the dependence of model performance (in terms of accuracy and F1 scores) on feature length, embedding gates and parameterized unitary design. We compare the performance of quantum machine learning models to classical convolution neural network model (CNN) on binary and multi-class classification tasks using two datasets of synthetic features and labels. The first is the ECP-CANDLE P3B3 dataset a corpus of synthetically generated cancer pathology reports. The second dataset is extracted from well-known benchmark dataset (MADELON) - features are generated with a combination of informative, repeated and uninformative features. Both datasets are used for binary classification and multi-class classification with 3 classes. We observe robust, accurate performance from all models on the binary classification tasks, but multiclass classification is a challenge for the quantum models-there is a notable decrease in accuracy when using 3 classes. Overall the performance is comparable in terms of recall and accuracy between QNNs and CNNs, even with large datasets. These results provide a point of comparison between quantum and classical models on real-world datasets.

Hamilton, Kathleen↗
DOE OSTI2024

A Large Language Model for Determining Partial Tripping of Distributed Energy Resources

Knowing the status of individual distributed energy resources, i.e., being tripped or not, after a contingency can inform the development of an aggregated DER model. Here, this letter presents a large language model application to determine the partial tripping of distributed energy resources depending on the types, locations, and duration of faults in the transmission network. The large language model, or more specifically BERT-based approach can streamline the fault information into tokenized input, which not only reduces the complexity of the machine learning model but also demonstrates a robust performance with only limited data sets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Integrating Analytical Solutions and U-Net Model for Predicting Groundwater Contaminant Plumes in Pump-and-Treat Systems

Pump-and-treat (P&T) is a common technique for groundwater remediation involving the extraction and treatment of contaminated water above ground. Optimizing the design and operation of the P&T well network is essential for maximizing the system’s effectiveness and efficiency. However, this optimization often necessitates many model evaluations, leading to computationally demanding tasks. This study introduces a novel approach that integrates analytical solutions for groundwater dynamics with the U-Net (Ronneberger et al., 2015) deep learning framework to predict groundwater contaminant plume migration under dynamic pumping conditions. By incorporating the Thiem equation (Thiem, 1906) into the input preprocessing, the U-Net model transforms sparse well data into a continuous spatial field that captures the hydraulic impacts of pumping activities. This integration enables the model to leverage both deep learning capabilities and classical physics-based groundwater theories, enhancing prediction accuracy and computational efficiency. These advancements can facilitate rapid, large-scale evaluations of P&T optimization simulations, allowing for timely and effective decision-making in well placement and system management. We demonstrate the model's robust performance across both simplified transient 2D models and a more complex 3D heterogeneous site model at the 200 West P&T facility at the Hanford Site. The U-Net-based model offers substantial computational advantages, reducing simulation times significantly compared to full physics-based models and providing a powerful tool for rapid site evaluation and P&T system optimization, such as evaluating alternative P&T well network designs. Our findings highlight the potential of advanced machine learning models to significantly enhance the efficiency and sustainability of groundwater remediation efforts, offering a novel application of U-Net architecture in environmental science.

Pump-and-treat↗
DOE OSTI2023

Global Nuclear Explosion Discrimination Using a Convolutional Neural Network

Using P-wave seismograms, we trained a seismic source classifier using a Convolutional Neural Network. We trained for three classes: earthquake P-wave, underground nuclear explosion (UNE) P-wave, and noise. With the current absence of nuclear testing by countries that have signed the Comprehensive Test Ban Treaty, high quality seismic data from UNEs is limited. Even with limited training data, our model can accurately characterize most events recorded at regional and teleseismic distances, finding over 95% signals in the validation set. We applied the model on holdout datasets of the North Korean test explosions to evaluate the performance on unique region and station-source pairs, with promising results. Additionally, we tested on the Source Physics Experiment events to investigate the potential for chemical explosions to act as a surrogate for nuclear explosions. We anticipate that machine-learning models like our classifier system can have broad application for other seismic signals including volcanic and non-volcanic tremor, anomalous earthquakes, ice-quakes or landslide-quakes.

58 GEOSCIENCES↗
DOE OSTI2025

Next generation Arctic vegetation maps: Aboveground plant biomass and woody dominance mapped at 30 m resolution across the tundra biome

The Arctic is warming faster than anywhere else on Earth, placing tundra ecosystems at the forefront of global climate change. Plant biomass is a fundamental ecosystem attribute that is sensitive to changes in climate, closely tied to ecological function, and crucial for constraining ecosystem carbon dynamics. However, the amount, functional composition, and distribution of plant biomass are only coarsely quantified across the Arctic. Therefore, we developed the first moderate resolution (30 m) maps of live aboveground plant biomass (g m −2 ) and woody plant dominance (%) for the Arctic tundra biome, including the mountainous Oro Arctic. We modeled biomass for the year 2020 using a new synthesis dataset of field biomass harvest measurements, Landsat satellite seasonal synthetic composites, ancillary geospatial data, and machine learning models. Additionally, we quantified pixel-wise uncertainty in biomass predictions using Monte Carlo simulations and validated the models using a robust, spatially blocked and nested cross-validation procedure. Observed plant and woody plant biomass values ranged from 0 to ∼6000 g m −2 (mean ≈ 350 g m −2 ), while predicted values ranged from 0 to ∼4000 g m −2 (mean ≈ 275 g m −2 ), resulting in model validation root-mean-squared-error (RMSE) ≈ 400 g m −2 and R 2 ≈ 0.6. Our maps not only capture large-scale patterns of plant biomass and woody plant dominance across the Arctic that are linked to climatic variation (e.g., thawing degree days), but also illustrate how fine-scale patterns are shaped by local surface hydrology, topography, and past disturbance. By providing data on plant biomass across Arctic tundra ecosystems at the highest resolution to date, our maps can significantly advance research and inform decision-making on topics ranging from Arctic vegetation monitoring and wildlife conservation to carbon accounting and land surface modeling.

Climate change↗
DOE OSTI2022

Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization

Here, a spatiotemporal experimental route is reported for the antisolvent vapor diffusion crystal growth of metal halide perovskitoids. A computational analysis combining automated image capture and diffusion modeling enables the determination of the critical concentrations required for nucleation and crystal growth from a single experiment. Five different solvent systems and ten distinct organic ammonium iodide salts were investigated with lead iodide, from which nine previously unreported compounds were discovered. Automated image capture of the mother liquor and antisolvent vials was used to determine changes in solution meniscus positions and detect the nucleation event location. Matching the observations to a numerical solution of Fick's second law diffusion model enables the calculation of reactant, solvent, and antisolvent concentrations at both the time and position of the first stable nucleation and crystal growth. A machine learning model was trained on the resulting data, and it reveals solvent- and amine-specific crystallization tendencies. Solvent systems that interact more weakly with dissolved lead species promote crystallization, while those with stronger interactions can prevent crystallization through increased solubilities. Organic amines that interact more strongly with inorganic components and exhibit greater rigidity are more likely to be incorporated into crystalline products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR)

This work is devoted to the investigation of dielectric permittivity which is influenced by electronic, ionic, and dipolar polarization mechanisms, contributing to the material’s capacity to store electrical energy. In this study, an extended dataset of 86 polymers was analyzed, and two quantitative structure–property relationship (QSPR) models were developed to predict dielectric permittivity. From an initial set of 1273 descriptors, the most relevant ones were selected using a genetic algorithm, and machine learning models were built using the Gradient Boosting Regressor (GBR). In contrast to Multiple Linear Regression (MLR)- and Partial Least Squares (PLS)-based models, the gradient boosting models excel in handling nonlinear relationships and multicollinearity, iteratively optimizing decision trees to improve accuracy without overfitting. The developed GBR models showed high R2 coefficients of 0.938 and 0.822, for the training and test sets, respectively. An Accumulated Local Effect (ALE) technique was applied to assess the relationship between the selected descriptors—eight for the GB_A model and six for the GB_B model, and their impact on target property. ALE analysis revealed that descriptors such as TDB09m had a strong positive effect on permittivity, while MLOGP2 showed a negative effect. These results highlight the effectiveness of the GBR approach in predicting the dielectric properties of polymers, offering improved accuracy and interpretability.

Ascencio-Medina, Estefania↗
DOE OSTI2025

Combining physics-based and data-driven models for quantitatively accurate plasma profile prediction that extrapolates well; with application to DIII-D, AUG, and ITER tokamaks

For design, scenario planning, and control, ITER and all other envisioned tokamaks rely on a variety of statistical and physics-based models to extrapolate to unseen regimes; most notably from low plasma current to high. A 'meta-learning' methodology for combining the accuracy of data-driven models with the generalizability of physics-based models is described and tested, yielding a 5–10 percent improvement in performance beyond either alone for the task of extrapolating time-dependent plasma profile prediction from low- to high- plasma current DIII-D tokamak discharges. Meanwhile, it is shown that both machine learning models extrapolated far-distribution and state-of-the-art 'physics-based' profile predictors fare worse than merely assuming plasma profiles do not change from their initial values. Finally, a variety of other mechanisms for helping data-driven models generalize—transfer learning, adding contextual information from physics simulators, and adding data from the ASDEX Upgrade tokamak—are attempted for similar extrapolation tasks but, in the methodology used in this paper, yield no significant improvement beyond simple data-driven models. Results are summarized in figures 15 and 16.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Data-driven analysis and prediction of wastewater treatment plant performance: Insights and forecasting for sustainable operations

Here this study presents a comprehensive performance and forecasting analysis of the As-Samra wastewater treatment plant (WWTP) in Jordan, with two main objectives. Firstly, a thorough evaluation of the plant's performance is conducted. The analysis involves independently assessing historical operational conditions, plant production, and their statistical correlations using various statistical techniques. The second objective focuses on developing a data-driven forecasting approach to predict the plant's production one month in advance, using multiple machine learning models. The results highlight the effectiveness of principal component analysis (PCA) in simplifying operational data, revealing distinct operational clusters, and identifying seasonal production patterns while showing correlations between operational conditions and overall power production. The support vector machine (SVM) forecasting model emerged as the top performer, showcasing the potential of a hybrid forecasting approach. The findings offer valuable perspectives for enhancing operational efficiency, refining production planning, and ultimately improving the environmental impact of the plant.

42 ENGINEERING↗
DOE OSTI2021

Quantifying the structural uncertainty of the aerosol mixing state representation in a modal model

Abstract. Aerosol mixing state is an important emergent property that affects aerosol radiative forcing and aerosol–cloud interactions, but it has not been easy to constrain this property globally. This study aims to verify the global distribution of aerosol mixing state represented by modal models. To quantify the aerosol mixing state, we used the aerosol mixing state indices for submicron aerosol based on the mixing of optically absorbing and non-absorbing species (χo), the mixing of primary carbonaceous and non-primary carbonaceous species (χc), and the mixing of hygroscopic and non-hygroscopic species (χh). To achieve a spatiotemporal comparison, we calculated the mixing state indices using output from the Community Earth System Model with the four-mode version of the Modal Aerosol Module (MAM4) and compared the results with the mixing state indices from a benchmark machine-learned model trained on high-detail particle-resolved simulations from the particle-resolved stochastic aerosol model PartMC-MOSAIC. The two methods yielded very different spatial patterns of the mixing state indices. In some regions, the yearly averaged χ value computed by the MAM4 model differed by up to 70 percentage points from the benchmark values. These errors tended to be zonally structured, with the MAM4 model predicting a more internally mixed aerosol at low latitudes and a more externally mixed aerosol at high latitudes compared to the benchmark. Our study quantifies potential model bias in simulating mixing state in different regions and provides insights into potential improvements to model process representation for a more realistic simulation of aerosols towards better quantification of radiative forcing and aerosol–cloud interactions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A Data-Driven Framework for Direct Local Tensile Property Prediction of Laser Powder Bed Fusion Parts

This article proposes a generalizable, data-driven framework for qualifying laser powder bed fusion additively manufactured parts using part-specific in situ data, including powder bed imaging, machine health sensors, and laser scan paths. To achieve part qualification without relying solely on statistical processes or feedstock control, a sequence of machine learning models was trained on 6299 tensile specimens to locally predict the tensile properties of stainless-steel parts based on fused multi-modal in situ sensor data and a priori information. A cyberphysical infrastructure enabled the robust spatial tracking of individual specimens, and computer vision techniques registered the ground truth tensile measurements to the in situ data. The co-registered 230 GB dataset used in this work has been publicly released and is available as a set of HDF5 files. The extensive training data requirements and wide range of size scales were addressed by combining deep learning, machine learning, and feature engineering algorithms in a relay. The trained models demonstrated a 61% error reduction in ultimate tensile strength predictions relative to estimates made without any in situ information. Lessons learned and potential improvements to the sensors and mechanical testing procedure are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Automatic information extraction from childhood cancer pathology reports

The International Classification of Childhood Cancer (ICCC) facilitates the effective classification of a heterogeneous group of cancers in the important pediatric population. However, there has been no development of machine learning models for the ICCC classification. We developed deep learning-based information extraction models from cancer pathology reports based on the ICD-O-3 coding standard. In this article, we describe extending the models to perform ICCC classification. We developed 2 models, ICD-O-3 classification and ICCC recoding (Model 1) and direct ICCC classification (Model 2), and 4 scenarios subject to the training sample size. We evaluated these models with a corpus consisting of 29206 reports with age at diagnosis between 0 and 19 from 6 state cancer registries. Our findings suggest that the direct ICCC classification (Model 2) is substantially better than reusing the ICD-O-3 classification model (Model 1). Applying the uncertainty quantification mechanism to assess the confidence of the algorithm in assigning a code demonstrated that the model achieved a micro-F1 score of 0.987 while abstaining (not sufficiently confident to assign a code) on only 14.8% of ambiguous pathology reports. Our experimental results suggest that the machine learning-based automatic information extraction from childhood cancer pathology reports in the ICCC is a reliable means of supplementing human annotators at state cancer registries by reading and abstracting the majority of the childhood cancer pathology reports accurately and reliably.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

A detailed study of interpretability of deep neural network based top taggers

Abstract Recent developments in the methods of explainable artificial intelligence (XAI) allow researchers to explore the inner workings of deep neural networks (DNNs), revealing crucial information about input–output relationships and realizing how data connects with machine learning models. In this paper we explore interpretability of DNN models designed to identify jets coming from top quark decay in high energy proton–proton collisions at the Large Hadron Collider. We review a subset of existing top tagger models and explore different quantitative methods to identify which features play the most important roles in identifying the top jets. We also investigate how and why feature importance varies across different XAI metrics, how correlations among features impact their explainability, and how latent space representations encode information as well as correlate with physically meaningful quantities. Our studies uncover some major pitfalls of existing XAI methods and illustrate how they can be overcome to obtain consistent and meaningful interpretation of these models. We additionally illustrate the activity of hidden layers as neural activation pattern diagrams and demonstrate how they can be used to understand how DNNs relay information across the layers and how this understanding can help to make such models significantly simpler by allowing effective model reoptimization and hyperparameter tuning. These studies not only facilitate a methodological approach to interpreting models but also unveil new insights about what these models learn. Incorporating these observations into augmented model design, we propose the particle flow interaction network model and demonstrate how interpretability-inspired model augmentation can improve top tagging performance.

97 MATHEMATICS AND COMPUTING↗