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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects

We numerically investigate an adaptive version of the parareal algorithm in the context of molecular dynamics. This adaptive variant has been originally introduced in [1]. We focus here on test cases of physical interest where the dynamics of the system is modelled by the Langevin equation and is simulated using the molecular dynamics software LAMMPS. In this work, the parareal algorithm uses a family of machine-learning spectral neighbor analysis potentials (SNAP) as fine, reference, potentials and embedded-atom method potentials (EAM) as coarse potentials. We consider a self-interstitial atom in a tungsten lattice and compute the average residence time of the system in metastable states. Our numerical results demonstrate significant computational gains using the adaptive parareal algorithm in comparison to a sequential integration of the Langevin dynamics. We also identify a large regime of numerical parameters for which statistical accuracy is reached without being a consequence of trajectorial accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Compressing unstructured mesh data from simulations using machine learning

The amount of data output from a computer simulation has grown to terabytes and petabytes as increasingly complex simulations are being run on massively parallel systems. As we approach exaflop computing in the next decade, it is expected that the I/O subsystem will not be able to write out these large volumes of data. In this paper, we explore the use of machine learning to compress the data before it is written out. Despite the computational constraints that limit us to using very simple learning algorithms, our results show that machine learning is a viable option for compressing unstructured data. Furthermore, we demonstrate that by simply using a better sampling algorithm to generate the training set, we can obtain more accurate results compared to random sampling, but at no extra cost. Further, by carefully selecting and incorporating points with high prediction error, we can improve reconstruction accuracy without sacrificing the compression rate.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Machine Learning for Optical Scanning Probe Nanoscopy

Abstract The ability to perform nanometer‐scale optical imaging and spectroscopy is key to deciphering the low‐energy effects in quantum materials, as well as vibrational fingerprints in planetary and extraterrestrial particles, catalytic substances, and aqueous biological samples. These tasks can be accomplished by the scattering‐type scanning near‐field optical microscopy (s‐SNOM) technique that has recently spread to many research fields and enabled notable discoveries. Herein, it is shown that the s‐SNOM, together with scanning probe research in general, can benefit in many ways from artificial‐intelligence (AI) and machine‐learning (ML) algorithms. Augmented with AI‐ and ML‐enhanced data acquisition and analysis, scanning probe optical nanoscopy is poised to become more efficient, accurate, and intelligent.

Chen, Xinzhong↗
DOE OSTI2021

Utilizing computer vision and artificial intelligence algorithms to predict and design the mechanical compression response of direct ink write 3D printed foam replacement structures

Additive Manufacturing (AM) of porous polymeric materials, such as foams, recently became a topic of intensive research due their unique combination of low density, impressive mechanical properties, and stress dissipation capabilities. Conventional methods for fabricating foams rely on complex and stochastic processes, making it challenging to achieve precise architectural control of structured porosity. In contrast, AM provides access to a wide range of printable materials, where precise spatial control over structured porosity can be modulated during the fabrication process enabling the production of foam replacement structures (FRS). Current approaches for designing FRS are based on intuitive understanding of their properties or an extensive number of finite element method (FEM) simulations. These approaches, however, are computationally expensive and time consuming. As such, in this work, we present a novel methodology for determining the mechanical compression response of direct ink write (DIW) 3D printed FRS using a simple cross-sectional image. By obtaining measurement data for a relatively small number of samples, an artificial neural network (ANN) was trained, and a computer vision algorithm was used to make inferences about foam compression characteristics from a single cross-sectional image. Finally, a genetic algorithm (GA) was used to solve the inverse design problem, generating the AM printing parameters that an engineer should use to achieve a desired compression response from a DIW printed FRS. The methods developed herein present an avenue for entirely autonomous design and analysis of additively manufactured structures using artificial intelligence.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Invertible neural networks for real-time control of extrusion additive manufacturing

Material extrusion additive manufacturing (AM) has enabled an elegant fabrication pathway for a vast material library. Nonetheless, each material requires optimization of printing parameters generally determined through significant trial-and-error testing. To eliminate arduous, iteration-based optimization approaches, many researchers have used machine learning (ML) algorithms which provide opportunities for automated process optimization. Here, in this work, we demonstrate the use of an ML-driven approach for real-time material extrusion print-parameter optimization through in-situ monitoring of printed line geometry. To do this, we use deep invertible neural networks (INNs) which can solve both forward and inverse, or optimization, problems using a single network. By combining in-situ computer vision and deep INNs, the printing parameters can be autonomously optimized to print a target line width in 1.2 s. Furthermore, defects that occur during printing can be rapidly identified and corrected autonomously. The methods developed and presented in this work eliminate user-intensive, time-consuming, and iterative parameter discovery approaches that currently limit accelerated implementation of extrusion-based AM processes. Furthermore, the presented approach can be generalized to provide real-time monitoring and optimization pathways for increasingly complex AM environments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Integrating Intelligent Hydro-informatics into an effective Early Warning System for risk-informed urban flood management

The urban drainage system constantly facing flooding issues in coastal and urban areas. Robust and accurate urban flood management, particularly considering fast-moving compound floods, is crucial to minimize the impact of flood disasters in coastal cities. Till now, Ho Chi Minh City (HCMC) lacks an effective means of urban flood management because of flood risk communication among residents. Existing flood risk communication tools rely on post-disaster flood model outcomes and data. Therefore, this research proposes a real-time Early Urban Flooding Warning System (EUFWS) integrated with a user-friendly web and app interface. The backbone of this system consists of flood models developed using machine learning (ML) algorithms, combined with big data and Web-GIS visualization, with ML serving as the core for constructing the EUFWS. EUFWS offer several key advantages: they are available at all times, accessible from anywhere, and provide a real-time, multi-user working platform. Additionally, the system is flexible, allowing for the easy addition of components and services and scalable, adjusting to workload demands. EUFWS have been successfully deployed in Thu Duc City, Vietnam, as a case study and are operating effectively. EUFWS have been successfully deployed in Thu Duc City, Vietnam, as a case study and are operating effectively. Research results indicate that EUFWS supported decision-makers to be effectively risk informed and make intelligent decisions during urban flood emergencies. Finally, this underscores the significant potential of integrating ML and information technology to enhance the management of smart urban drainage systems in flood-prone cities worldwide.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

DNN-based policies for stochastic AC OPF

We report a prominent challenge to the safe and optimal operation of the modern power grid arises due to growing uncertainties in loads and renewables. Stochastic optimal power flow (SOPF) formulations provide a mechanism to handle these uncertainties by computing dispatch decisions and control policies that maintain feasibility under uncertainty. Most SOPF formulations consider simple control policies such as affine policies that are mathematically simple and resemble many policies used in current practice. Motivated by the efficacy of machine learning (ML) algorithms and the potential benefits of general control policies for cost and constraint enforcement, we put forth a deep neural network (DNN)-based policy that predicts the generator dispatch decisions in real time in response to uncertainty. The weights of the DNN are learnt using stochastic primal–dual updates that solve the SOPF without the need for prior generation of training labels and can explicitly account for the feasibility constraints in the SOPF. The advantages of the DNN policy over simpler policies and their efficacy in enforcing safety limits and producing near optimal solutions are demonstrated in the context of a chance constrained formulation on a number of test cases.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Comparison of four learning-based methods for predicting groundwater redox status

Knowing the location where groundwater denitrification occurs, or by proxy the groundwater redox status (oxic, mixed, and anoxic), is valuable information for assessing and managing potential agricultural land-use impacts on freshwater quality. We compare the efficacy of supervised (Linear Discriminant Analysis LDA; Boosted Regression Trees, BRT; and Random Forest, RF) and unsupervised (Modified Self-Organizing Map, MSOM) learning-based methods to predict groundwater redox status in the agriculturally dominated Tasman, Waikato, and Wellington regions of New Zealand. Thresholds applied to regional groundwater-quality samples provide redox status variables and learn heuristics constrained by these variables and applied to spatial factors (climate, elevation, geologic, hydrology soils, and well depth) identify optimal sets of regional predictor variables. A split-sample approach is used to train and test the learning methods ability to predict redox status using the optimal predictor variables. Overall, the supervised methods demonstrate a prediction bias toward oxic conditions and inability to perform statistically well when using independent regional data; for example, consider kappa statistics for BRT (Tasman: 0.42, Waikato: 0.38, Wellington: 0.17), RF (Tasman: 0.42, Waikato: 0.47, Wellington: 0.17 and LDA (Tasman: 0.46, Waikato: 0.32, Wellington: 0.17). By contrast, the unsupervised method performs statistically well when predicting oxic, mixed, and anoxic conditions and corresponding depths when using independent regional data; for example, consider MSOM kappa statistics for Tasman: 0.78, Waikato: 0.80, Wellington: 0.76. The unsupervised learning method provides the added benefits of being (1) able to combine predictions into 3D regional anoxic probability plots for interpreting the spatial influence of paleosols and groundwater flowpaths on redox status, and (2) readily extended to map 3D redox status across New Zealand and other countries despite data bias and sparsity.

machine learning algorithms, Random Forest, booste↗
DOE OSTI2022

Gaussian mixture model clustering algorithms for the analysis of high-precision mass measurements

The development of the phase-imaging ion-cyclotron resonance (PI-ICR) technique for use in Penning trap mass spectrometry (PTMS) increased the speed and precision with which PTMS experiments can be carried out. In PI-ICR, data sets of the locations of individual ion hits on a detector are created showing how ions cluster together into spots according to their cyclotron frequency. Ideal data sets would consist of a single, 2D-spherical spot with no other noise, but in practice data sets typically contain multiple spots, non-spherical spots, or significant noise, all of which can make determining the locations of spot centers non-trivial. A method for assigning groups of ions to their respective spots and determining the spot centers is therefore essential for further improving precision and confidence in PI-ICR experiments. Here, we present the class of Gaussian mixture model (GMM) clustering algorithms as an optimal solution. We show that on simulated PI-ICR data, several types of GMM clustering algorithms perform better than other clustering algorithms over a variety of typical scenarios encountered in PI-ICR. The mass spectra of 163Gd, 163 mGd, 162 Tb, and 162 mTb measured using PI-ICR at the Canadian Penning trap mass spectrometer were checked using GMMs, producing results that were in close agreement with the previously published values.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

An investigation on machine learning predictive accuracy improvement and uncertainty reduction using VAE-based data augmentation

The confluence of ultrafast computers with large memory, rapid progress in Machine Learning (ML) algorithms, and the availability of large datasets place multiple engineering fields at the threshold of dramatic progress. However, a unique challenge in nuclear engineering is data scarcity because experimentation on nuclear systems is usually more expensive and time-consuming than most other disciplines. One potential way to resolve the data scarcity issue is deep generative learning, which uses certain ML models to learn the underlying distribution of existing data and generate synthetic samples that resemble the real data. In this way, one can significantly expand the dataset to train more accurate predictive ML models. In this study, our objective is to evaluate the effectiveness of data augmentation using variational autoencoder (VAE)-based deep generative models. We investigated whether the data augmentation leads to improved accuracy in the predictions of a deep neural network (DNN) model trained using the augmented data. Additionally, the DNN prediction uncertainties are quantified using Bayesian Neural Networks (BNN) and conformal prediction (CP) to assess the impact on predictive uncertainty reduction. To test the proposed methodology, we used TRACE simulations of steady-state void fraction data based on the NUPEC Boiling Water Reactor Full-size Fine-mesh Bundle Test (BFBT) benchmark. Here, we found that augmenting the training dataset using VAEs has improved the DNN model’s predictive accuracy, improved the prediction confidence intervals, and reduced the prediction uncertainties.

Bayesian neural network↗
DOE OSTI2022

Data augmentation for disruption prediction via robust surrogate models

The goal of this work is to generate large statistically representative data sets to train machine learning models for disruption prediction provided by data from few existing discharges. Such a comprehensive training database is important to achieve satisfying and reliable prediction results in artificial neural network classifiers. Here, we aim for a robust augmentation of the training database for multivariate time series data using Student t process regression. We apply Student t process regression in a state space formulation via Bayesian filtering to tackle challenges imposed by outliers and noise in the training data set and to reduce the computational complexity. Thus, the method can also be used if the time resolution is high. We use an uncorrelated model for each dimension and impose correlations afterwards via colouring transformations. We demonstrate the efficacy of our approach on plasma diagnostics data of three different disruption classes from the DIII-D tokamak. To evaluate if the distribution of the generated data is similar to the training data, we additionally perform statistical analyses using methods from time series analysis, descriptive statistics and classic machine learning clustering algorithms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Understanding the Effect of Sample Geometry on Temperature Distribution during Optical Floating Zone Crystal Growth in Vacuum Environment through Heat Transfer Modeling

Optical floating zone furnaces (OFZ) have had a transformative impact on fundamental science due to their ability to rapidly produce large single crystals of a wide variety of complex materials. However, a quantitative understanding of the OFZ growth environment is generally lacking due to the difficulty of measuring the local sample temperatures during OFZ growth, as well as to the general lack of information about the temperature-dependent physical parameters needed to model heat transfer. To overcome these challenges, we apply a physics-based heat transfer model, parametrized by measurements from synchrotron experiments and a machine-learning (ML) algorithm, to simulate the temperature distributions of samples heated in an OFZ furnace in a vacuum environment. This model is used to quantitatively understand how the sample maximum temperature and temperature gradient (key parameters that influence the success of crystal growth) are affected by the rod size, rod shape, and heat-zone position on the rod. The results of this study can be applied to make informed decisions on how crystal growth parameters can be tuned to modify temperature profiles and to optimize crystal growth outcomes even when data on internal sample temperature profiles (e.g., those obtained through in situ synchrotron experiments) are not accessible.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine learning-based bias-corrected future projections of ozone concentrations from a chemistry-climate model

Reliable projection of future near-surface ozone is crucial for air quality management and health risk assessment. However, potential biases in spatial distribution, magnitude and trends in ozone concentrations simulated by global chemistry-climate models limit their applicability in regional-scale evaluations. In this study, LightGBM, a machine learning (ML) algorithm is applied to correct biases in CESM2-simulated ozone concentrations over China, the United States and Europe and calibrate future ozone projections under two diverse Shared Socioeconomic Pathways (SSP1-2.6 and SSP5-8.5) scenarios from 2020 to 2060. The ML-based correction significantly improves the spatial distribution and reduces the model bias by 40%–60%. It also reverses the potentially incorrect trend of ozone change under SSP1-2.6 in eastern China. When applying ML-based bias correction to CESM2 future projections, warm season mean ozone concentrations decrease across China, the United States, and Europe by –13.5, –17.9, and –13.7 µg/m³, respectively, between 2020 and 2060 in SSP1-2.6, while they increase by 9.4, 2.0, and 5.2 µg/m³ in SSP5-8.5. Decomposition analysis show that changes in anthropogenic emissions dominate future ozone changes in both scenarios, while strong climate penalty from ozone changes occurs in polluted eastern China and climate benefit is found in western China, the United States and Europe under SSP5-8.5. These findings demonstrate the value of combining ML with chemistry-climate models to produce more accurate air quality projections, thereby informing more effective and region-specific environmental protection strategies.

Chemistry Model↗
DOE OSTI2026

Comparing Synoptic Pattern Evolution for Flash‐Flood‐Producing and Non‐Flash‐Flood‐Producing Mesoscale Convective Systems in the United States

Understanding how the short-term evolution of synoptic weather patterns influence Mesoscale Convective Systems (MCSs) is essential, as these systems are responsible for over half of central U.S. flash floods, leading to substantial socioeconomic and water resource management impacts. This study analyzes long-term MCS data, flash flood reports, and atmospheric reanalyses from 2007 to 2017 using a machine learning clustering algorithm to examine how the synoptic weather patterns evolve prior to MCS initiation. While the clusters reflect seasonal and regional differences in MCS occurrence, they do not consistently distinguish between MCSs that do and do not produce flash floods. Systems in the southern Great Plains are more flood-prone when a synoptic-scale forcing, located near the system, drives strong water vapor transport from the nearby moisture source. More generally under different synoptic weather patterns, a broader precipitating area is the most dominant factor governing MCS flash flood potential.

atmospheric dynamics↗
DOE OSTI2022

Predicting solid state material platforms for quantum technologies

Semiconductor materials provide a compelling platform for quantum technologies (QT). However, identifying promising material hosts among the plethora of candidates is a major challenge. Therefore, we have developed a framework for the automated discovery of semiconductor platforms for QT using material informatics and machine learning methods. Different approaches were implemented to label data for training the supervised machine learning (ML) algorithms logistic regression, decision trees, random forests and gradient boosting. We find that an empirical approach relying exclusively on findings from the literature yields a clear separation between predicted suitable and unsuitable candidates. In contrast to expectations from the literature focusing on band gap and ionic character as important properties for QT compatibility, the ML methods highlight features related to symmetry and crystal structure, including bond length, orientation and radial distribution, as influential when predicting a material as suitable for QT.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Machine learning based energy management system for grid disaster mitigation

The recent increase in infiltration of distributed resources has challenged the traditional operation of power systems. Simultaneously, devastating effects of recent natural disasters have questioned the resilience of power infrastructure for an electricity dependent community. In this study, a solution has been presented in the form of a resilient smart grid network which utilizes Distributed Energy Resources (DERs) and Machine Learning (ML) algorithms to improve the power availability during disastrous events. In addition to power electronics with load categorization features, the presented system utilizes ML tools to use the information from neighbouring units and external sources to make complicated logical decisions directed towards provide power to critical loads at all times. Furthermore, provided model encourages consideration of ML tools as a part of smart grid design process together with power electronics and controls, not as an additional feature.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Exploring the Effects of Population and Employment Characteristics on Truck Flows: An Analysis of NextGen NHTS Origin-Destination Data

Truck transportation remains the dominant mode of US freight transportation because of its advantages, such as the flexibility of accessing pickup and drop-off points and faster delivery. Because of the massive freight volume transported by trucks, understanding the effects of population and employment characteristics on truck flows is critical for better transportation planning and investment decisions. The US Federal Highway Administration published a truck travel origin-destination data set as part of the Next Generation National Household Travel Survey program. This data set contains the total number of truck trips in 2020 within and between 583 predefined zones encompassing metropolitan and nonmetropolitan statistical areas within each state and Washington, DC. In this study, origin-destination-level truck trip flow data was augmented to include zone-level population and employment characteristics from the US Census Bureau. Census population and County Business Patterns data were included. The final data set was used to train a machine learning algorithm-based model, Extreme Gradient Boosting (XGBoost), where the target variable is the number of total truck trips. Shapley Additive ExPlanation (SHAP) was adopted to explain the model results. Results showed that the distance between the zones was the most important variable and had a nonlinear relationship with truck flows.

Uddin, Majbah↗