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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.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine learning in materials research: Developments over the last decade and challenges for the future

The number of studies that apply machine learning (ML) to materials science has been growing at a rate of approximately 1.67 times per year over the past decade. In this review, I examine this growth in various contexts. First, I present an analysis of the most commonly used tools (software, databases, materials science methods, and ML methods) used within papers that apply ML to materials science. The analysis demonstrates that despite the growth of deep learning techniques, the use of classical machine learning is still dominant as a whole. It also demonstrates how new research can effectively build upon past research, particular in the domain of ML models trained on density functional theory calculation data. Next, I present the progression of best scores as a function of time on the matbench materials science benchmark for formation enthalpy prediction. In particular, a dramatic improvement of 7 times reduction in error is obtained when progressing from feature-based methods that use conventional ML (random forest, support vector regression, etc.) to the use of graph neural network techniques. Finally, I provide views on future challenges and opportunities, focusing on data size and complexity, extrapolation, interpretation, access, and relevance.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Machine Learning Lifecycle for Earth Science Application: A Practical Insight into Production Deployment

Earth science domain presents unique sets of problems that are increasingly being solved using data driven approaches. The availability of big Earth science data offers immense potential for Machine learning (ML) as evident from numerous research publications lately. However, many of these publications are not ending up as production applications mainly because the data scientists who develop the ML models are now expected to complete the ML lifecycle by deploying and scaling the models in production. We introduce ML lifecycle to the Earth science community including the opportunities and challenges that lie ahead in each phase of the lifecycle. We demonstrate the lifecycle using an Earth science problem that we used ML to address and transitioned to production.

Maskey, Manil↗
DOE OSTI2022

Data-centric machine learning in quantum information science

Abstract We propose a series of data-centric heuristics for improving the performance of machine learning systems when applied to problems in quantum information science. In particular, we consider how systematic engineering of training sets can significantly enhance the accuracy of pre-trained neural networks used for quantum state reconstruction without altering the underlying architecture. We find that it is not always optimal to engineer training sets to exactly match the expected distribution of a target scenario, and instead, performance can be further improved by biasing the training set to be slightly more mixed than the target. This is due to the heterogeneity in the number of free variables required to describe states of different purity, and as a result, overall accuracy of the network improves when training sets of a fixed size focus on states with the least constrained free variables. For further clarity, we also include a ‘toy model’ demonstration of how spurious correlations can inadvertently enter synthetic data sets used for training, how the performance of systems trained with these correlations can degrade dramatically, and how the inclusion of even relatively few counterexamples can effectively remedy such problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2022

Coevolution of Machine Learning and Process-Based Modelling to Revolutionize Earth and Environmental Sciences: A Perspective

Machine learning (ML) applications in Earth and environmental sciences (EES) have gained incredible momentum in recent years. However, these ML applications have largely evolved in ‘isolation’ from the mechanistic, process-based modelling (PBM) paradigms, which have historically been the cornerstone of scientific discovery and policy support. In this perspective, we assert that the cultural barriers between the ML and PBM communities limit the potential of ML, and even its ‘hybridization’ with PBM, for EES applications. Fundamental, but often ignored, differences between ML and PBM are discussed as well as their strengths and weaknesses in light of three overarching modelling objectives in EES, (1) nowcasting and prediction, (2) scenario analysis, and (3) diagnostic learning. The paper ponders over a ‘coevolutionary’ approach to model building, shifting away from a borrowing to a co-creation culture, to develop a generation of models that leverage the unique strengths of ML such as scalability to big data and high-dimensional mapping, while remaining faithful to process-based knowledge base and principles of model explainability and interpretability, and therefore, falsifiability.

Saman Razavi↗
DOE OSTI2024

A prospective on machine learning challenges, progress, and potential in polymer science

Abstract Artificial intelligence and machine learning (ML) continue to see increasing interest in science and engineering every year. Polymer science is no different, though implementation of data-driven algorithms in this subfield has unique challenges barring widespread application of these techniques to the study of polymer systems. In this Prospective, we discuss several critical challenges to implementation of ML in polymer science, including polymer structure and representation, high-throughput techniques and limitations, and limited data availability. Promising studies targeting resolution of these issues are explored, and contemporary research demonstrating the potential of ML in polymer science despite existing obstacles are discussed. Finally, we present an outlook for ML in polymer science moving forward. Graphical Abstract

Struble, Daniel C. (ORCID:0009000093410612)↗
NASA NTRS2019

Using Machine Learning to Predict Core Sizes of High-Efficiency Turbofan Engines

With the rise in big data and analytics, machine learning is transforming many industries. It is being increasingly employed to solve a wide range of complex problems, producing autonomous systems that support human decision-making. For the aircraft engine industry, machine learning of historical and existing engine data could provide insights that help drive for better engine design. This work explored the application of machine learning to engine preliminary design. Engine core-size prediction was chosen for the first study because of its relative simplicity in terms of number of input variables required (only three). Specifically, machine-learning predictive tools were developed for turbofan engine core-size prediction, using publicly available data of two hundred manufactured engines and engines that were studied previously in NASA aeronautics projects. The prediction results of these models show that, by bringing together big data, robust machine-learning algorithms and data science, a machine learning-based predictive model can be an effective tool for turbofan engine core-size prediction. The promising results of this first study paves the way for further exploration of the use of machine learning for aircraft engine preliminary design.

Core Size↗
DOE OSTI2022

Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping

Application of artificial intelligence (AI), and more specifically machine learning, to the physical sciences has expanded significantly over the past decades. In particular, science-informed AI, also known as scientific AI or inductive bias AI, has grown from a focus on data analysis to now controlling experiment design, simulation, execution and analysis in closed-loop autonomous systems. The CAMEO (closed-loop autonomous materials exploration and optimization) algorithm employs scientific AI to address two tasks: learning a material system’s composition-structure relationship and identifying materials compositions with optimal functional properties. By integrating these, accelerated materials screening across compositional phase diagrams was demonstrated, resulting in the discovery of a best-in-class phase change memory material. Key to this success is the ability to guide subsequent measurements to maximize knowledge of the composition-structure relationship, or phase map. In this work we investigate the benefits of incorporating varying levels of prior physical knowledge into CAMEO’s autonomous phase-mapping. This includes the use of ab-initio phase boundary data from the AFLOW repositories, which has been shown to optimize CAMEO’s search when used as a prior.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multi-Attribute Subset Selection enables prediction of representative phenotypes across microbial populations

The interpretation of complex biological datasets requires the identification of representative variables that describe the data without critical information loss. This is particularly important in the analysis of large phenotypic datasets (phenomics). Here we introduce Multi-Attribute Subset Selection (MASS), an algorithm which separates a matrix of phenotypes (e.g., yield across microbial species and environmental conditions) into predictor and response sets of conditions. Using mixed integer linear programming, MASS expresses the response conditions as a linear combination of the predictor conditions, while simultaneously searching for the optimally descriptive set of predictors. We apply the algorithm to three microbial datasets and identify environmental conditions that predict phenotypes under other conditions, providing biologically interpretable axes for strain discrimination. MASS could be used to reduce the number of experiments needed to identify species or to map their metabolic capabilities. The generality of the algorithm allows addressing subset selection problems in areas beyond biology.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

Expanding NeMO-Net Machine Learning Capabilities for Citizen Science

NASA NeMO-Net, the neural multi-modal observation and training network for global coral reef assessment, is an open-source deep convolutional neural network and interactive active learning training software aiming to accurately assess the present and past dynamics of coral reef ecosystems through determination of percent living cover and morphology as well as mapping of spatial distribution. We present an interactive citizen science video game, released this April, for desktop and iOS devices where users interactively label morphology classifications over mm-scale 3D coral reef imagery captured using diver photomosaic imagery, the UAV enabled NASA FluidCam instrument, and satellite datasets. To date, the application has had over 40,000 downloads and over60,000 unique coral reef classifications, each filtered through a user-based rating and expert evaluation system. We also present results from NeMO-Net’s convolutional neural network (CNN) models used to semantically segment 2D satellite imagery as well as projections of 3D coral reconstructions using user input data as training datasets. Fusing datasets using machine learning from multiple remote sensing platforms presents novel methodologies for assessing the health of coral ecosystems, which are critically endangered by a changing climate. In partnering with Mission Blue, the National Oceanic and Atmospheric Administration (NOAA), and the Living Oceans Foundation (LOF), NeMO-Net leverages an international consortium of subject matter experts to provide both proper training for citizen scientists and the generation of a labeled datasets to ingest into machine learning algorithms for global coral reef identification.

NeMO-Net↗
NASA NTRSDate not supplied

Expanding NeMO-Net Machine Learning Capabilities for Citizen Science

NASA NeMO-Net, the neural multi-modal observation and training network for global coral reef assessment, is an open-source deep convolutional neural network and interactive active learning training software aiming to accurately assess the present and past dynamics of coral reef ecosystems through determination of percent living cover and morphology as well as mapping of spatial distribution. We present an interactive citizen science video game, released this April, for desktop and iOS devices where users interactively label morphology classifications over mm-scale 3D coral reef imagery captured using diver photomosaic imagery, the UAV enabled NASA FluidCam instrument, and satellite datasets. To date, the application has had over 40,000 downloads and over 60,000 unique coral reef classifications, each filtered through a user-based rating and expert evaluation system. We also present results from NeMO-Net’s convolutional neural network (CNN) models used to semantically segment 2D satellite imagery as well as projections of 3D coral reconstructions using user input data as training datasets. Fusing datasets using machine learning from multiple remote sensing platforms presents novel methodologies for assessing the health of coral ecosystems, which are critically endangered by a changing climate. In partnering with Mission Blue, the National Oceanic and Atmospheric Administration (NOAA), and the Living Oceans Foundation (LOF), NeMO-Net leverages an international consortium of subject matter experts to provide both proper training for citizen scientists and the generation of a labeled datasets to ingest into machine learning algorithms for global coral reef identification.

NeMO-Net↗
DOE OSTI2022

A unifying Bayesian framework for merging X-ray diffraction data

Novel X-ray methods are transforming the study of the functional dynamics of biomolecules. Key to this revolution is detection of often subtle conformational changes from diffraction data. Diffraction data contain patterns of bright spots known as reflections. To compute the electron density of a molecule, the intensity of each reflection must be estimated, and redundant observations reduced to consensus intensities. Systematic effects, however, lead to the measurement of equivalent reflections on different scales, corrupting observation of changes in electron density. Here, we present a modern Bayesian solution to this problem, which uses deep learning and variational inference to simultaneously rescale and merge reflection observations. We successfully apply this method to monochromatic and polychromatic single-crystal diffraction data, as well as serial femtosecond crystallography data. We find that this approach is applicable to the analysis of many types of diffraction experiments, while accurately and sensitively detecting subtle dynamics and anomalous scattering.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Resource frugal optimizer for quantum machine learning

Quantum-enhanced data science, also known as quantum machine learning (QML), is of growing interest as an application of near-term quantum computers. Variational QML algorithms have the potential to solve practical problems on real hardware, particularly when involving quantum data. However, training these algorithms can be challenging and calls for tailored optimization procedures. Specifically, QML applications can require a large shot-count overhead due to the large datasets involved. In this work, we advocate for simultaneous random sampling over both the dataset as well as the measurement operators that define the loss function. We consider a highly general loss function that encompasses many QML applications, and we show how to construct an unbiased estimator of its gradient. This allows us to propose a shot-frugal gradient descent optimizer called Refoqus (REsource Frugal Optimizer for QUantum Stochastic gradient descent). Our numerics indicate that Refoqus can save several orders of magnitude in shot cost, even relative to optimizers that sample over measurement operators alone.

97 MATHEMATICS AND COMPUTING↗