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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Predictive Modeling of NOx Emissions from Lean Direct Injection of Hydrogen and Hydrogen/Natural Gas Blends Using Flame Imaging and Machine Learning

This research paper explores the use of machine learning to relate images of flame structure and luminosity to measured NOx emissions. Images of reactions produced by 16 aero-engine derived injectors for a ground-based turbine operated on a range of fuel compositions, air pressure drops, preheat temperatures and adiabatic flame temperatures were captured and postprocessed. The experimental investigations were conducted under atmospheric conditions, capturing CO, NO and NOx emissions data and OH* chemiluminescence images from 27 test conditions. The injector geometry and test conditions were based on a statistically designed test plan. These results were first analyzed using the traditional analysis approach of analysis of variance (ANOVA). The statistically based test plan yielded 432 data points, leading to a correlation for NOx emissions as a function of injector geometry, test conditions and imaging responses, with 70.2% accuracy. As an alternative approach to predicting emissions using imaging diagnostics as well as injector geometry and test conditions, a random forest machine learning algorithm was also applied to the data and was able to achieve an accuracy of 82.6%. This study offers insights into the factors influencing emissions in ground-based turbines while emphasizing the potential of machine learning algorithms in constructing predictive models for complex systems.

08 HYDROGEN↗
DOE OSTI2014

Advances In very high resolution satellite imagery analysis for Monitoring human settlements

The high rate of urbanization, political conflicts and ensuing internal displacement of population, and increased poverty in the 20th century has resulted in rapid increase of informal settlements. These unplanned, unauthorized, and/or unstructured homes, known as informal settlements, shantytowns, barrios, or slums, pose several challenges to the nations, as these settlements are often located in most hazardous regions and lack basic services. Though several World Bank and United Nations sponsored studies stress the importance of poverty maps in designing better policies and interventions, mapping slums of the world is a daunting and challenging task. In this paper, we summarize our ongoing research on settlement mapping through the utilization of Very high resolution (VHR) remote sensing imagery. Most existing approaches used to classify VHR images are single instance (or pixel-based) learning algorithms, which are inadequate for analyzing VHR imagery, as single pixels do not contain sufficient contextual information (see Figure 1). However, much needed spatial contextual information can be captured via feature extraction and/or through newer machine learning algorithms in order to extract complex spatial patterns that distinguish informal settlements from formal ones. In recent years, we made significant progress in advancing the state of art in both directions. This paper summarizes these results.

Vatsavai, Raju↗
DOE OSTI2021

Accelerating End-to-End Deep Learning for Particle Reconstruction using CMS open data

Machine learning algorithms are gaining ground in high energy physics for applications in particle and event identification, physics analysis, detector reconstruction, simulation and trigger. Currently, most data-analysis tasks at LHC experiments benefit from the use of machine learning. Incorporating these computational tools in the experimental framework presents new challenges. This paper reports on the implementation of the end-to-end deep learning with the CMS software framework and the scaling of the end-to-end deep learning with multiple GPUs. The end-to-end deep learning technique combines deep learning algorithms and low-level detector representation for particle and event identification. We demonstrate the end-to-end implementation on a top quark benchmark and perform studies with various hardware architectures including single and multiple GPUs and Google TPU.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

PHOTOMETRIC SUPERNOVA CLASSIFICATION WITH MACHINE LEARNING

Automated photometric supernova classification has become an active area of research in recent years in light of current and upcoming imaging surveys such as the Dark Energy Survey (DES) and the Large Synoptic Survey Telescope, given that spectroscopic confirmation of type for all supernovae discovered will be impossible. Here, we develop a multi-faceted classification pipeline, combining existing and new approaches. Our pipeline consists of two stages: extracting descriptive features from the light curves and classification using a machine learning algorithm. Our feature extraction methods vary from model-dependent techniques, namely SALT2 fits, to more independent techniques that fit parametric models to curves, to a completely model-independent wavelet approach. We cover a range of representative machine learning algorithms, including naive Bayes, k -nearest neighbors, support vector machines, artificial neural networks, and boosted decision trees (BDTs). We test the pipeline on simulated multi-band DES light curves from the Supernova Photometric Classification Challenge. Using the commonly used area under the curve (AUC) of the Receiver Operating Characteristic as a metric, we find that the SALT2 fits and the wavelet approach, with the BDTs algorithm, each achieve an AUC of 0.98, where 1 represents perfect classification. We find that a representative training set is essential for good classification, whatever the feature set or algorithm, with implications for spectroscopic follow-up. Importantly, we find that by using either the SALT2 or the wavelet feature sets with a BDT algorithm, accurate classification is possible purely from light curve data, without the need for any redshift information.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Proactive Intrusion Detection and Mitigation System

SAND2023-05661O The proactive intrusion detection and mitigation system (PIDMS) provides grid-edge situational awareness for cybersecurity defense by capturing real-time distributed energy resource (DER) network traffic and performance data with a novel approach that improves the detection and prevention of cyber-physical attacks. The PIDMS addresses the grid-edge security gap with real-time analysis of both network traffic and photovoltaic performance data to deliver a novel, cyber-physical intrusion detection system (IDS) approach that increases the accuracy and effectiveness of detection and mitigation. This hybrid IDS analysis enables dual monitoring that increases the workload of the adversary; both cyber and physical data would have to be simultaneously spoofed to evade detection. Furthermore, monitoring and analyzing cyber data are insufficient in some cases. For example, in an insider threat aimed at disrupting inverter grid-support functions where proper credentials and authentication are achieved, only the altered PV performance would indicate abnormal behavior. All in all, the PIDMS provides novel capabilities for: • Distributed, real-time cyber-physical detection and mitigation analysis • Cybersecurity defense for grid-edge systems • Analysis framework that can provide situational awareness across the transmission, distribution, and DER systems The PIDMS sensor is designed to collect cyber-physical data, process the data using machine-learning algorithms, detect abnormal events, and deploy mitigations. With these goals, the main functional PIDMS objectives are: • Capability to collect cyber-physical data • Onboard storage of cyber-physical data • Peer-to-peer communication • Computationally efficient machine-learning algorithms • Online cyber-physical data analysis • Alerting/visualization capabilities • Mitigation deployment capability with bump-in-the-wire (BITW) implementation Each of these functional objectives enable PIDMS to perform effective cyber-physical intrusion detection and mitigation. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Jones, Christian↗
DOE OSTI2021

Hierarchical Tactile Sensation Integration from Prosthetic Fingertips Enables Multi-Texture Surface Recognition

Multifunctional flexible tactile sensors could be useful to improve the control of prosthetic hands. To that end, highly stretchable liquid metal tactile sensors (LMS) were designed, manufactured via photolithography, and incorporated into the fingertips of a prosthetic hand. Three novel contributions were made with the LMS. First, individual fingertips were used to distinguish between different speeds of sliding contact with different surfaces. Second, differences in surface textures were reliably detected during sliding contact. Third, the capacity for hierarchical tactile sensor integration was demonstrated by using four LMS signals simultaneously to distinguish between ten complex multi-textured surfaces. Four different machine learning algorithms were compared for their successful classification capabilities: K-nearest neighbor (KNN), support vector machine (SVM), random forest (RF), and neural network (NN). The time-frequency features of the LMSs were extracted to train and test the machine learning algorithms. The NN generally performed the best at the speed and texture detection with a single finger and had a 99.2 ± 0.8% accuracy to distinguish between ten different multi-textured surfaces using four LMSs from four fingers simultaneously. The capability for hierarchical multi-finger tactile sensation integration could be useful to provide a higher level of intelligence for artificial hands.

Abd, Moaed A. (ORCID:0000000284954244)↗
DOE OSTI2016

A Data Mining Approach to Predict In Situ Detoxification Potential of Chlorinated Ethenes

Despite advances in physicochemical remediation technologies, in situ bioremediation treatment based on Dehalococcoides mccartyi (Dhc) reductive dechlorination activity remains a cornerstone approach to remedy sites impacted with chlorinated ethenes. Selecting the best remedial strategy is challenging due to uncertainties and complexity associated with biological and geochemical factors influencing Dhc activity. Guidelines based on measurable biogeochemical parameters have been proposed, but contemporary efforts fall short of meaningfully integrating the available information. Extensive groundwater monitoring data sets have been collected for decades, but have not been systematically analyzed and used for developing tools to guide decision-making. In the present study, geochemical and microbial data sets collected from 35 wells at five contaminated sites were used to demonstrate that a data mining prediction model using the classification and regression tree (CART) algorithm can provide improved predictive understanding of a site’s reductive dechlorination potential. The CART model successfully predicted the 3-month-ahead reductive dechlorination potential with 75.8% and 69.5% true positive rate (i.e., sensitivity) for the training set and the test set, respectively. The machine learning algorithm ranked parameters by relative importance for assessing in situ reductive dechlorination potential. The abundance of Dhc 16S rRNA genes, CH 4 , Fe 2+ , NO 3 – , NO 2 – , and SO 4 2– concentrations, total organic carbon (TOC) amounts, and oxidation–reduction potential (ORP) displayed significant correlations (p < 0.01) with dechlorination potential, with NO 3 – , NO 2 – , and Fe 2+ concentrations exhibiting precedence over other parameters. Contrary to prior efforts, the power of data mining approaches lies in the ability to discern synergetic effects between multiple parameters that affect reductive dechlorination activity. Overall, these findings demonstrate that data mining techniques (e.g., machine learning algorithms) effectively utilize groundwater monitoring data to derive predictive understanding of contaminant degradation, and thus have great potential for improving decision-making tools. Finally, a major need for realizing the predictive capabilities of data mining approaches is a curated, open-access, up-to-date and comprehensive collection of biogeochemical groundwater monitoring data.

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

Active learning for SNAP interatomic potentials via Bayesian predictive uncertainty

Bayesian inference with a simple Gaussian error model is used to efficiently compute prediction variances for energies, forces, and stresses in the linear SNAP interatomic potential. Here, the prediction variance is shown to have a strong correlation with the absolute error over approximately 24 orders of magnitude. Using this prediction variance, an active learning algorithm is constructed to iteratively train a potential by selecting the structures with the most uncertain properties from a pool of candidate structures. The relative importance of the energy, force, and stress errors in the objective function is shown to have a strong impact upon the trajectory of their respective net error metrics when running the active learning algorithm. Batched training of different batch sizes is also tested against singular structure updates, and it is found that batches can be used to significantly reduce the number of retraining steps required with only minor impact on the active learning trajectory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst

For disordered catalysts such as atomically dispersed “single-atom” metals on amorphous silica, the active sites inherit different properties from their quenched-disordered local environments. The observed kinetics are site-averages, typically dominated by a small fraction of highly active sites. Standard sampling methods require expensive ab initio calculations at an intractable number of sites to converge on the siteaveraged kinetics. We present a new method that efficiently estimates the site-averaged turnover frequency (TOF). The new estimator uses the same importance learning algorithm [Vandervelden et al., React. Chem. Eng. 5, 77 (2020)] that we previously used to compute the siteaveraged activation energy. We demonstrate the method by computing the site-averaged TOF for a simple disordered lattice model of an amorphous catalyst. The results show that with the importance learning algorithm, the site-averaged TOF and activation energy can now be obtained concurrently with orders of magnitude reduction in required ab initio calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Data-driven glass/ceramic science research: Insights from the glass and ceramic and data science/informatics communities

Data-driven science and technology have helped achieve meaningful results in areas such as materials/drug discovery and health care, but efforts to apply high-end data science algorithms to the areas of glass and ceramics are still limited. Many glass and ceramic researchers are interested in enhancing their work by using more data and data analytics to efficiently develop better functional materials. Simultaneously, the data science community is looking for a way to access materials data resources to test and validate their advanced computational learning algorithms. To bring together the glass/ceramic and data science communities to address this issue, The American Ceramic Society (ACerS) convened a Glass/Ceramics Data Science Workshop on February 6, 2018, at Nexight Group offices in Silver Spring, Maryland. The workshop, sponsored by the National Institute for Standards and Technology (NIST) Advanced Manufacturing Technologies (AMTech) program, brought together a select group of 20 key leaders in the data science, informatics, and glass/ceramics communities to identify the greatest opportunities and mechanisms for facilitating increased collaboration and coordination between these communities. This article summarizes workshop discussions about the current challenges that limit interactions and collaboration between the glass/ceramic and data science communities, opportunities for a coordinated approach that leverages existing knowledge in both communities, and a clear path toward the enhanced use of data science technologies for functional glass and ceramic research and development.

data science, ceramics, informatics↗
DOE OSTI2021

hls4ml: An Open-Source Codesign Workflow to Empower Scientific Low-Power Machine Learning Devices

Accessible machine learning algorithms, software, and diagnostic tools for energy-efficient devices and systems are extremely valuable across a broad range of application domains. In scientific domains, real-time near-sensor processing can drastically improve experimental design and accelerate scientific discoveries. To support domain scientists, we have developed hls4ml, an open-source software-hardware codesign workflow to interpret and translate machine learning algorithms for implementation with both FPGA and ASIC technologies. We expand on previous hls4ml work by extending capabilities and techniques towards low-power implementations and increased usability: new Python APIs, quantization-aware pruning, end-to-end FPGA workflows, long pipeline kernels for low power, and new device backends include an ASIC workflow. Taken together, these and continued efforts in hls4ml will arm a new generation of domain scientists with accessible, efficient, and powerful tools for machine-learning-accelerated discovery.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Calibrating Building Energy Models Using Supercomputer Trained Machine Learning Agents

Building Energy Modeling (BEM) is an approach to model the energy usage in buildings for design and retrofit purposes. EnergyPlus is the flagship Department of Energy software that performs BEM for different types of buildings. The input to EnergyPlus can often extend in the order of a few thousand parameters which have to be calibrated manually by an expert for realistic energy modeling. This makes it challenging and expensive thereby making building energy modeling unfeasible for smaller projects. In this paper, we describe the Autotune research which employs machine learning algorithms to generate agents for the different kinds of standard reference buildings in the U.S. building stock. The parametric space and the variety of building locations and types make this a challenging computational problem necessitating the use of supercomputers. Millions of EnergyPlus simulations are run on supercomputers which are subsequently used to train machine learning algorithms to generate agents. These agents, once created, can then run in a fraction of the time thereby allowing cost-effective calibration of building models.

Sanyal, Jibonananda↗
DOE OSTI2020

Performance Prediction of Big Data Transfer Through Experimental Analysis and Machine Learning

Big data transfer in next-generation scientific applications is now commonly carried out over connections with guaranteed bandwidth provisioned in High-performance Networks (HPNs) through advance bandwidth reservation. To use HPN resources efficiently, provisioning agents need to carefully schedule data transfer requests and allocate appropriate bandwidths. Such reserved bandwidths, if not fully utilized by the requesting user, could be simply wasted or cause extra overhead and complexity in management due to exclusive access. This calls for the capability of performance prediction to reserve bandwidth resources that match actual needs. Towards this goal, we employ machine learning algorithms to predict big data transfer performance based on extensive performance measurements, which are collected over a span of several years from a large number of data transfer tests using different protocols and toolkits between various end sites on several real-life physical or emulated HPN testbeds. We first identify a comprehensive list of attributes involved in a typical big data transfer process, including end host system configurations, network connection properties, and control parameters of data transfer methods. We then conduct an in-depth exploratory analysis of their impacts on application-level throughput, which provides insights into big data transfer performance and motivates the use of machine learning. We also investigate the applicability of machine learning algorithms and derive their general performance bounds for performance prediction of big data transfer in HPNs. Experimental results show that, with appropriate data preprocessing, the proposed machine learning-based approach achieves 95% or higher prediction accuracy in up to 90% of the cases with very noisy real-life performance measurements.

Yun, Daqing↗
DOE OSTI2020

Performance Prediction of Big Data Transfer Through Experimental Analysis and Machine Learning

Big data transfer in next-generation scientific ap- plications is now commonly carried out over connections with guaranteed bandwidth provisioned in High-performance Net- works (HPNs) through advance bandwidth reservation. To use HPN resources efficiently, provisioning agents need to carefully schedule data transfer requests and allocate appropriate band- widths. Such reserved bandwidths, if not fully utilized by the requesting user, could be simply wasted or cause extra overhead and complexity in management due to exclusive access. This calls for the capability of performance prediction to reserve bandwidth resources that match actual needs. Towards this goal, we employ machine learning algorithms to predict big data transfer perfor- mance based on extensive performance measurements, which are collected over a span of several years from a large number of data transfer tests using different protocols and toolkits between various end sites on several real-life physical or emulated HPN testbeds. We first identify a comprehensive list of attributes involved in a typical big data transfer process, including end host system configurations, network connection properties, and control parameters of data transfer methods. We then conduct an in-depth exploratory analysis of their impacts on application- level throughput, which provides insights into big data transfer performance and motivates the use of machine learning. We also investigate the applicability of machine learning algorithms and derive their general performance bounds for performance prediction of big data transfer in HPNs. Experimental results show that, with appropriate data preprocessing, the proposed machine learning-based approach achieves 95% or higher pre- diction accuracy in up to 90% of the cases with very noisy real-life performance measurements.

Yun, Daqing↗
DOE OSTI2024

Integration of scanning probe microscope with high-performance computing: Fixed-policy and reward-driven workflows implementation

The rapid development of computation power and machine learning algorithms has paved the way for automating scientific discovery with a scanning probe microscope (SPM). The key elements toward operationalization of the automated SPM are the interface to enable SPM control from Python codes, availability of high computing power, and development of workflows for scientific discovery. Here, we build a Python interface library that enables controlling an SPM from either a local computer or a remote high-performance computer, which satisfies the high computation power need of machine learning algorithms in autonomous workflows. We further introduce a general platform to abstract the operations of SPM in scientific discovery into fixed-policy or reward-driven workflows. Furthermore, our work provides a full infrastructure to build automated SPM workflows for both routine operations and autonomous scientific discovery with machine learning.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

An Intelligent Adaptable Monitoring Package. Final Report

The “Intelligent Adaptable Monitoring Package” project was a four-year effort that demonstrated the feasibility of integrated sensing packages at tidal and wave energy sites. Such integration is generally required by the breadth of sensors required to understand environmental effects at marine energy sites and the operational difficulty of deploying, maintaining, and recovering such sensors. Over the course of the project, the Adaptable Monitoring Package (AMP) was deployed in multiple settings, each corresponding to a project budget period: - Budget Period 1: Demonstration of cabled deployment at Pacific Northwest National Laboratory’s Marine Science Laboratory. The deployment highlighted AMP hardware endurance over a 4-month deployment in a tidally-dominated environment and laid the groundwork for machine learning algorithms to detect and classify targets present in active sonar data. - Budget Period 2: Demonstration of an autonomous deployment at PacWave South off the coast of Newport, Oregon. The deployment highlighted the stability of AMP hardware and software, with the autonomous package collecting data on a duty cycle over a 1.5-month deployment. - Budget Period 3: Demonstration of an autonomous deployment powered by a wave energy converter at the U.S. Navy’s Wave Energy Test Site. The deployment highlighted the potential of wave energy to power ocean observatories and led to the development of machine learning algorithms to detect and classify targets in optical camera data. In aggregate, this project’s greatest success was demonstrating the AMP’s flexibility in a range of deployment scenarios. Each budget period represented a “first of a kind” demonstration of integrated instrumentation – cabled AMP, autonomous AMP, wave-energy powered AMP – and each deployment helped to identify and set goals for the next. Further, despite the exploratory nature of these deployments, each one achieved high system up-time and proved that flexible integration of multiple sensors in a single package represents a viable strategy for marine energy environmental monitoring. The key lessons learned from the project are: - Without continuous power, either from a shore cable or in situ source, many of the benefits of integration are lost (If continuous power is not available, the ability to detect rare events is lost, as is the ability to minimize the risk of behavioral changes through adaptive sensing. However, even on a duty cycle, there is still value in being able to acquire synchronous data from multiple sensors.); and - Observations from a moving platform present substantially greater data processing challenges than those from stationary platforms. Finally, these deployments also demonstrate an important truth: successful integration alone does not guarantee that relevant data are collected. To grow the knowledge base about environmental interactions with marine energy converters, integrated systems, like the AMP, need to include the right sensor mix and connect the data pipelines to effective processing algorithms. These deployments establish a strong foundation for future collaborations with the environmental research community: not only to understand the environmental effects of marine energy, but also to improve our general ability to study life in the sea.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

Machine learning based algorithms for uncertainty quantification in numerical weather prediction models

Complex numerical weather prediction models incorporate a variety of physical processes, each described by multiple alternative physical schemes with specific parameters. The selection of the physical schemes and the choice of the corresponding physical parameters during model configuration can significantly impact the accuracy of model forecasts. There is no combination of physical schemes that works best for all times, at all locations, and under all conditions. It is therefore of considerable interest to understand the interplay between the choice of physics and the accuracy of the resulting forecasts under different conditions. This paper demonstrates the use of machine learning techniques to study the uncertainty in numerical weather prediction models due to the interaction of multiple physical processes. The first problem addressed herein is the estimation of systematic model errors in output quantities of interest at future times, and the use of this information to improve the model forecasts. The second problem considered is the identification of those specific physical processes that contribute most to the forecast uncertainty in the quantity of interest under specified meteorological conditions. In order to address these questions we employ two machine learning approaches, random forests and artificial neural networks. The discrepancies between model results and observations at past times are used to learn the relationships between the choice of physical processes and the resulting forecast errors. Numerical experiments are carried out with the Weather Research and Forecasting (WRF) model. The output quantity of interest is the model precipitation, a variable that is both extremely important and very challenging to forecast. The physical processes under consideration include various micro-physics schemes, cumulus parameterizations, short wave, and long wave radiation schemes. The experiments demonstrate the strong potential of machine learning approaches to aid the study of model errors.

97 MATHEMATICS AND COMPUTING↗