SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Final project briefing from PingThings for FOA 1861
The Data Science domain has expanded monumentally in both research and industry communities during the past decade, predominantly owing to the Big Data revolution. Artificial Intelligence (AI) and Machine Learning (ML) are bringing more complexities to data engineering applications, which are now integrated into data processing pipelines to process terabytes of data. Typically, a significant amount of time is spent on data preprocessing in these pipelines, and hence improving its efficiency directly impacts the overall pipeline performance. The community has recently embraced the concept of Dataframes as the de-facto data structure for data representation and manipulation. However, the most widely used serial Dataframes today (R, pandas) experience performance limitations while working on even moderately large data sets. We believe that there is plenty of room for improvement by taking a look at this problem from a high-performance computing point of view. In a prior publication, we presented a set of parallel processing patterns for distributed dataframe operators and the reference runtime implementation, Cylon. In this paper, we are expanding on the initial concept by introducing a cost model for evaluating the said patterns. Furthermore, we evaluate the performance of Cylon on the ORNL Summit supercomputer.
Artificial intelligence (AI)/machine learning, and big data are transforming the global business environment. They have become the most disruptive technologies for organizations to improve workplace efficiency and productivity. This work explored the application of machine learning-based predictive analytics that would enable aircraft engine designers to estimate engine system performance quickly during the conceptual design stage. Supervised machine-learning algorithm was employed to study patterns in an existing database of production and research turbofan engines, and built predictive analytics for use in predicting system performance of new turbofan designs. Specifically, the author developed deep-learning analytics to predict turbofan system weight, using turbofan design parameters as the input. The predictive analytics were trained and deployed in Keras, an open-source neural networks API (application program interface) written in Python, with TensorFlow (an open-source artificial AI library developed by Google) serving as the backend engine. The current engine-weight prediction results, together with those for the TSFC (thrust specific fuel consumption) and core-size predictions that were studied previously by the author, show that machine learning-based predictive analytics can be an effective, time-saving tool for aircraft engine design-space exploration during the conceptual design stage. It would enable expeditious identification of the best engine design amongst several candidates.
The research proposed here focuses on improving the predictive power of the land component of earth system models (ESMs) using (1) model-data fusion enabled by machine learning (ML) and artificial intelligence (AI), (2) predictive modeling through the combination of ML, AI, and big-data (comprising both model output and observations), and (3) insight of ESM structure and process mechanisms gleaned from complex data using ML and AI.
Abstract Traditionally, materials discovery has been driven more by evidence and intuition than by systematic design. However, the advent of “big data” and an exponential increase in computational power have reshaped the landscape. Today, we use simulations, artificial intelligence (AI), and machine learning (ML) to predict materials characteristics, which dramatically accelerates the discovery of novel materials. For instance, combinatorial megalibraries, where millions of distinct nanoparticles are created on a single chip, have spurred the need for automated characterization tools. This paper presents an ML model specifically developed to perform real-time binary classification of grayscale high-angle annular dark-field images of nanoparticles sourced from these megalibraries. Given the high costs associated with downstream processing errors, a primary requirement for our model was to minimize false positives while maintaining efficacy on unseen images. We elaborate on the computational challenges and our solutions, including managing memory constraints, optimizing training time, and utilizing Neural Architecture Search tools. The final model outperformed our expectations, achieving over 95% precision and a weighted F-score of more than 90% on our test data set. This paper discusses the development, challenges, and successful outcomes of this significant advancement in the application of AI and ML to materials discovery.
Focal Areas: (1) Insight gleaned from complex data (both observed and simulated) using artificial intelligence(AI), big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI (2) Data acquisition and assimilation enabled by machine learning, AI, and advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing).
This whitepaper is responsive to focal area (1) Data acquisition and assimilation enabled by machine learning (ML), Artificial Intelligence (AI), and advanced methods. Here we describe how Earth observations specific to water cycle disturbances can be collected in parallel with and integrated into future model development, and make use of the latest technologies other than AI/ ML such as 5G/satellite, edge computing, big data technologies, and cloud computing.
The Dagstuhl Seminar 23352, titled “Integrating HPC, AI, and Workflows for Scientific Data Analysis,” held from August 27 to September 1, 2023, was a significant event focusing on the synergy between High-Performance Computing (HPC), Artificial Intelligence (AI), and scientific workflow technologies. The seminar recognized that modern Big Data analysis in science rests on three pillars: workflow technologies for reproducibility and steering, AI and Machine Learning (ML) for versatile analysis, and HPC for handling large data sets. These elements, while crucial, have traditionally been researched separately, leading to gaps in their integration. The seminar aimed to bridge these gaps, acknowledging the challenges and opportunities at the intersection of these technologies. The event highlighted the complex interplay between HPC, workflows, and ML, noting how ML has increasingly been integrated into scientific workflows, thereby enhancing resource demands and bringing new requirements to HPC architectures, like support for GPUs and iterative computations. The seminar also addressed the challenges in adapting HPC for large-scale ML tasks, including in areas like deep learning, and the need for workflow systems to evolve to leverage ML in data analysis fully. Moreover, the seminar explored how ML could optimize scientific workflow systems and HPC operations, such as through improved scheduling and fault tolerance. A key focus was on identifying prestigious use cases of ML in HPC and understanding their unique, unmet requirements. The stochastic nature of ML and its impact on the reproducibility of data analysis on HPC systems was also a topic of discussion.
Biotic and abiotic stresses significantly affect plant fitness, resulting in a serious loss in food production. Biotic and abiotic stresses predominantly affect metabolite biosynthesis, gene and protein expression, and genome variations. However, light doses of stress result in the production of positive attributes in crops, like tolerance to stress and biosynthesis of metabolites, called hormesis. Advancement in artificial intelligence (AI) has enabled the development of high-throughput gadgets such as high-resolution imagery sensors and robotic aerial vehicles, i.e., satellites and unmanned aerial vehicles (UAV), to overcome biotic and abiotic stresses. These High throughput (HTP) gadgets produce accurate but big amounts of data. Significant datasets such as transportable array for remotely sensed agriculture and phenotyping reference platform (TERRA-REF) have been developed to forecast abiotic stresses and early detection of biotic stresses. For accurately measuring the model plant stress, tools like Deep Learning (DL) and Machine Learning (ML) have enabled early detection of desirable traits in a large population of breeding material and mitigate plant stresses. In this review, advanced applications of ML and DL in plant biotic and abiotic stress management have been summarized.
Focal Areas: This project responds to two focal areas identified in the DOE Call for AI4ESP White Papers: 1) Predictive modeling through the use of artificial intelligence (AI) techniques, and 2) insights gleaned from complex data using explainable AI and big data analytics. Science Challenge: Large wildland fires (hereafter wildfires) appearing as high-impact compound climate extreme events are closely related to hydroclimate and water cycle extremes that modulate surface fuel supply and combustibility. These compound events have multivariate climatic features (e.g., temperature, precipitation, relative humidity, wind, lightning) and societal drivers (e.g., forest management, land use change, human caused ignitions). Meanwhile, they induce strong feedbacks to the coupled atmosphere, biosphere, and hydrosphere by perturbing regional and global radiation budget as well as ecological, biogeochemical, and water cycles across multiple spatiotemporal scales. The nonlinear interactions between these natural and anthropogenic components of the Earth system are too complex to be completely and adequately represented in today’s Earth system models (ESMs). The inherent stochastic nature of fire activity at all scales further increases the difficulty of its prediction using ESMs that are usually developed from deterministic equations and parameterizations. Besides, concurrence of long-term (decadal to interdecadal) global climate change and fire regime shifts overlapping with short-term (intraseasonal to interannual) variations of regional fire weather and burning activity confound predictability of these compound extreme events. We propose to address the above scientific challenges by using machine learning (ML)-based data-driven modeling techniques to integrate observations and physically-based ESMs’ simulations in a computationally efficient hybrid prediction system. This prediction system is supposed to characterize the wildfire’s sensitivity to climate and exogenous drivers at high resolution (~ 0.25°) on subseasonal to seasonal (S2S) timescales providing improved predictability and explainability. We will use the system to help identify: (1) What are the computational elements of a hybrid system needed to predict compound climate extreme events such as global wildfires? (2) What are the key drivers (either natural or anthropogenic) that modulate short-term variations of multivariate fire weather and burning activity over different regions? How can one take advantage of those driver-response relationships to improve the predictability of large wildfires on S2S time scales? (3) What are the underlying physical mechanisms and sources of improved predictability? Which ML techniques are optimal in revealing and adapting these mechanisms?
Focal Area(s): 3. Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI; & 1. Data acquisition and assimilation enabled by machine learning, AI, and advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing). Science Challenge: Interactions between water, land, and energy systems are complex and occur on a variety of scales, ranging from local to basinal to regional. Accurately predicting the behavior of ground water and surface water systems for 5-10 years and beyond requires an understanding of the current system and the ability to model both the natural system at scale and human-induced forcings related to energy and other activities. Artificial intelligence and machine learning (AI/ML) combined with modern compilation and integration efforts for U.S. groundwater and surface water systems present potential solutions to bolstering detailed physics-based models of these systems. Big data tied with ML and physics-based modeling can drive breakthroughs in understanding the earth system, but research is often impeded by data access (e.g., privacy issues), quality, formats, gaps, multi-source, multi-scale, integration, and spatiotemporal challenges. Effective integration of real data and simulated (synthetic) data that fill gaps is critical. Overcoming these complex data and model integration challenges will enable a transformational approach to acquiring enhanced understanding of environmental systems.
This paper presents a roadmap to the application of AI techniques and big data (BD) for different modelling, design, monitoring, manufacturing and operation purposes of different superconducting applications. To help superconductivity researchers, engineers, and manufacturers understand the viability of using AI and BD techniques as future solutions for challenges in superconductivity, a series of short articles are presented to outline some of the potential applications and solutions. These potential futuristic routes and their materials/technologies are considered for a 10–20 yr time-frame.
The report documents the DOE Town Halls held during 2019 at Argonne National Laboratory, Oak Ridge National Laboratory, Lawrence Berkeley National Laboratory, and in Washington, DC. From July to October 2019, the Argonne, Oak Ridge, and Berkeley National Laboratories hosted a series of four town hall meetings attended by more than 1,000 U.S. scientists and engineers. The goal of the town hall series was to examine scientific opportunities in the areas of artificial intelligence (AI), Big Data, and high-performance computing (HPC) in the next decade, and to capture the big ideas, grand challenges, and next steps to realizing these opportunities. In this report and in the Department of Energy (DOE) laboratory community, we use the term “AI for Science” to broadly represent the next generation of methods and scientific opportunities in computing, including the development and application of AI methods (e.g., machine learning, deep learning, statistical methods, data analytics, automated control, and related areas) to build models from data and to use these models alone or in conjunction with simulation and scalable computing to advance scientific research. The AI for Science town hall discussions focused on capturing the transformational uses of AI that employ HPC and/or data analysis, leveraging data sets from HPC simulations or instruments and user facilities, and addressing scientific challenges unique to DOE user facilities and the agency’s wide-ranging fundamental and applied science enterprise.
Geothermal exploration and production are challenging, expensive and risky. The GeoThermalCloud uses Machine Learning to predict the location of hidden geothermal resources. This submission includes a training dataset for the GeoThermalCloud neural network. Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources.
Data science has primarily focused on big data, but for many physics, chemistry, and engineering applications, data are often small, correlated and, thus, low dimensional, and sourced from both computations and experiments with various levels of noise. Typical statistics and machine learning methods do not work for these cases. Expert knowledge is essential, but a systematic framework for incorporating it into physics-based models under uncertainty is lacking. Here, we develop a mathematical and computational framework for probabilistic artificial intelligence (AI)–based predictive modeling combining data, expert knowledge, multiscale models, and information theory through uncertainty quantification and probabilistic graphical models (PGMs). We apply PGMs to chemistry specifically and develop predictive guarantees for PGMs generally. Our proposed framework, combining AI and uncertainty quantification, provides explainable results leading to correctable and, eventually, trustworthy models. The proposed framework is demonstrated on a microkinetic model of the oxygen reduction reaction.
MLCommons is an effort to develop and improve the artificial intelligence (AI) ecosystem through benchmarks, public data sets, and research. It consists of members from start-ups, leading companies, academics, and non-profits from around the world. The goal is to make machine learning better for everyone. In order to increase participation by others, educational institutions provide valuable opportunities for engagement. In this article, we identify numerous insights obtained from different viewpoints as part of efforts to utilize high-performance computing (HPC) big data systems in existing education while developing and conducting science benchmarks for earthquake prediction. As this activity was conducted across multiple educational efforts, we project if and how it is possible to make such efforts available on a wider scale. This includes the integration of sophisticated benchmarks into courses and research activities at universities, exposing the students and researchers to topics that are otherwise typically not sufficiently covered in current course curricula as we witnessed from our practical experience across multiple organizations. As such, we have outlined the many lessons we learned throughout these efforts, culminating in the need for benchmark carpentry for scientists using advanced computational resources. The article also presents the analysis of an earthquake prediction code benchmark while focusing on the accuracy of the results and not only on the runtime; notedly, this benchmark was created as a result of our lessons learned. Energy traces were produced throughout these benchmarks, which are vital to analyzing the power expenditure within HPC environments. Additionally, one of the insights is that in the short time of the project with limited student availability, the activity was only possible by utilizing a benchmark runtime pipeline while developing and using software to generate jobs from the permutation of hyperparameters automatically. It integrates a templated job management framework for executing tasks and experiments based on hyperparameters while leveraging hybrid compute resources available at different institutions. The software is part of a collection called cloudmesh with its newly developed components, cloudmesh-ee (experiment executor) and cloudmesh-cc (compute coordinator).
More than 30 years have passed since DOE started the decommissioning of nuclear weapon complexes and the clean-up of soil and groundwater. All the sites have been collecting and archiving soil and groundwater monitoring datasets; particularly contaminant concentration time-series. These datasets provide unparalleled opportunities to understand the system behavior (including more fundamental hydrological and geochemical processes, the response to various perturbations, the long-term trend and environmental decay rate towards the regulatory limit). This understanding is critical for providing multiple lines of evidences that can support site closure. In this study, we explore the machine learning (ML) and artificial intelligence (AI) applications to the long-term soil and groundwater management at DoE's legacy sites. ML can improve our understanding of the subsurface systems, which is critical for long-term monitoring and management of the sites, while AI can automate or support some of decision-making processes (e.g., anomaly detection, monitoring well placements). The particular focuses are to develop general algorithms to: (1) to identify distinct spatiotemporal patterns and to identify several groups that have similar temporal behaviors, using unsupervised clustering methods, (2) identify the different temporal scales of hydrological responses to climate perturbations by time-series analysis, and (3) reduce the number of monitoring wells by identifying the minimum sufficient number of wells to capture the heterogeneity of the groundwater contaminant plume and concentration distribution, using the Gaussian Process model. We demonstrate our methodology at the Savannah River Site F-Area. (authors)
Artificial Intelligence (AI) is a collection of advanced technologies that allows machines to think and act, both humanly and rationally, through sensing, comprehending, acting and learning. AI's foundations lie at the intersection of several traditional fields Philosophy, Mathematics, Economics, Neuroscience, Psychology and Computer Science. Although the inception of AI started in the 1950's, it has recently made a strong comeback in all aspects of society and all over the world; this is mainly due to the timely combination of increased data volumes, advanced and mature algorithms, and improvements in computing power and storage. Current AI applications include big data analytics, robotics, intelligent sensing, assisted decision making, and speech recognition just to name a few.This workshop will be investigating how AI technologies can be adapted or developed to address the following challenges: Discover events of interest and correlations in large amounts of science data; improve the outcomes of science modeling and data assimilation using improved data processing, integration, and analysis. Design advisors for mission planning and operations, including anomaly detection and spacecraft health monitoring. Develop tools for engineering support, including advanced manufacturing, orbit determination, new component design and system engineering. Customize intelligent user interfaces, including visual analytics and natural language processing.