Efficient Uncertainty Quantification Using High Performance Computing and Scientific Machine Learning
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Jim Warner↗
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PixelLearn
PixelLearn is an integrated user-interface computer program for classifying pixels in scientific images. Heretofore, training a machine-learning algorithm to classify pixels in images has been tedious and difficult. PixelLearn provides a graphical user interface that makes it faster and more intuitive, leading to more interactive exploration of image data sets. PixelLearn also provides image-enhancement controls to make it easier to see subtle details in images. PixelLearn opens images or sets of images in a variety of common scientific file formats and enables the user to interact with several supervised or unsupervised machine-learning pixel-classifying algorithms while the user continues to browse through the images. The machinelearning algorithms in PixelLearn use advanced clustering and classification methods that enable accuracy much higher than is achievable by most other software previously available for this purpose. PixelLearn is written in portable C++ and runs natively on computers running Linux, Windows, or Mac OS X.
Mazzoni, Dominic↗
Enabling Real-time Multi-messenger Astrophysics Discoveries with Deep Learning
Multi-messenger astrophysics is a fast-growing, interdisciplinary field that combines data, which vary in volume and speed of data processing, from many different instruments that probe the Universe using different cosmic messengers: electromagnetic waves, cosmic rays, gravitational waves and neutrinos. In this Expert Recommendation, we review the key challenges of real-time observations of gravitational wave sources and their electromagnetic and astroparticle counterparts, and make a number of recommendations to maximize their potential for scientific discovery. These recommendations refer to the design of scalable and computationally efficient machine learning algorithms; the cyber-infrastructure to numerically simulate astrophysical sources, and to process and interpret multi-messenger astrophysics data; the management of gravitational wave detections to trigger real-time alerts for electromagnetic and astroparticle follow-ups; a vision to harness future developments of machine learning and cyber-infrastructure resources to cope with the big-data requirements; and the need to build a community of experts to realize the goals of multi-messenger astrophysics.
E A Huerta↗
Using an Explainable Machine Learning Approach to Characterize Earth System Model Errors: Application of SHAP Analysis to Modeling Lightning Flash Occurrence
Computational models of the Earth System are critical tools for modern scientific inquiry. Effortstoward evaluating and improving errors in representations of physical and chemical processes inthese large computational systems are commonly stymied by highly nonlinear and complexerror behavior. Recent work has shown that these errors can be effectively predicted usingmodern Artificial Intelligence (A.I.) techniques. In this work, we go beyond these previousstudies to apply an interpretable A.I. technique to not only predict model errors but also movetoward understanding the underlying reasons for successful error prediction. We use XGBoostclassification trees and SHapley Additive exPlanations (SHAP) analysis to explore the errors inthe prediction of lightning occurrence in the NASA GEOS model, a widely used Earth SystemModel. This explainable error prediction system can effectively predict the model error andindicates that the errors are strongly related to convective processes and the characteristics ofthe land surface.
Artificial intelligence↗
Review of Solar Energetic Particle Models
Solar Energetic Particle (SEP) events are interesting from a scientific perspective as they are the product of a broad set of physical processes from the corona out through the extent of the heliosphere, and provide insight into processes of particle acceleration and transport that are widely applicable in astrophysics. From the operations perspective, SEP events pose a radiation hazard for aviation, electronics in space, and human space exploration, in particular for missions outside of the Earth’s protective magnetosphere including to the Moon and Mars. Thus, it is critical to improve the scientific understanding of SEP events and use this understanding to develop and improve SEP forecasting capabilities to support operations. Many SEP models exist or are in development using a wide variety of approaches and with differing goals. These include computationally intensive physics-based models, fast and light empirical models, machine learning-based models, and mixed-model approaches. The aim of this paper is to summarize all of the SEP models currently developed in the scientific community, including a description of model approach, inputs and outputs, free parameters, and any published validations or comparisons with data.
Kathryn Whitman↗
MLtool: Universal Supervised Machine Learning Tool to Model Tabulated Data
Machine Learning (ML) is a subfield of Artificial Intelligence that gives computers the ability to learn from past data without being explicitly programmed. The predictive capabilities of ML models have already been used to facilitate several scientific breakthroughs. However, the practical application of ML is often limited due to the gaps in technical knowledge of its users. The common issue faced by many scientific researchers is the inability to choose the appropriate ML pipelines that are needed to treat real-world data, which is often sparse and noisy. To solve this problem, we have developed an automated Machine Learning tool (MLtool) that includes a set of ML algorithms and approaches to aid scientific researchers. The current version of MLtool is implemented as an object-oriented Python code that is easily extensible. It includes 44 different regression algorithms used to model data. MLtool helps users select the best model for their data, based on the scoring metrics used. Besides regression algorithms, MLtool also includes a suite of pre- and post-processing techniques such as missing value imputation, categorical variable encoding, input feature normalization, uncertainty quantification, exploratory data analysis (EDA), etc. MLtool was tested on several publicly available multi-dimensional data sets and was found capable of making accurate predictions.
Machine learning↗
MLtool Python Code
Machine Learning (ML) is a subfield of Artificial Intelligence that gives computers the ability to learn from past data without being explicitly programmed. The predictive capabilities of ML models have already been used to facilitate several scientific breakthroughs. However, the practical application of ML is often limited due to the gaps in technical knowledge of its users. The common issue faced by many scientific researchers is the inability to choose the appropriate ML pipelines that are needed to treat real-world data, which is often sparse and noisy. To solve this problem, we have developed an automated Machine Learning tool (MLtool) that includes a set of ML algorithms and approaches to aid scientific researchers. The current version of MLtool is implemented as an object-oriented Python code that is easily extensible. It includes 44 different regression algorithms used to model data. MLtool helps users select the best model for their data, based on the scoring metrics used. Besides regression algorithms, MLtool also includes a suite of pre- and post-processing techniques such as missing value imputation, categorical variable encoding, input feature normalization, uncertainty quantification, exploratory data analysis (EDA), etc. MLtool was tested on several publicly available multi-dimensional data sets and was found capable of making accurate predictions.
Machine Learning↗
Educational and Scientific Applications of Climate Model Diagnostic Analyzer
Climate Model Diagnostic Analyzer (CMDA) is a web-based information system designed for the climate modeling and model analysis community to analyze climate data from models and observations. CMDA provides tools to diagnostically analyze climate data for model validation and improvement, and to systematically manage analysis provenance for sharing results with other investigators. CMDA utilizes cloud computing resources, multi-threading computing, machine-learning algorithms, web service technologies, and provenance-supporting technologies to address technical challenges that the Earth science modeling and model analysis community faces in evaluating and diagnosing climate models. As CMDA technology and infrastructure have matured, we have developed the educational and scientific applications of CMDA. Educationally, CMDA supported the summer school of the JPL Center for Climate Sciences in 2014, 2015, and 2016. In the summer school, the students work on group research projects where CMDA provide datasets, analysis tools, and provenance support utility tools. Each student is assigned to a virtual machine with CMDA installed in Amazon Web Services. Scientifically, we have developed several science use cases of CMDA covering various topics, datasets, and analysis types. Each of the science use cases is described in terms of a scientific goal, datasets used, the analysis tools used, scientific results discovered, an analysis result such as output plots and data files, and a link to the corresponding analysis service call with all the input arguments filled.
Bao, Qihao↗
Quantum Leap: Evaluating the Feasibility of Quantum Machine Learning Using NASA Earth Observational Data
This study explores the feasibility of leveraging quantum machine learning (QML) to analyze NASA Earth Observational (EO) data for climate change research, with a particular focus on the phenomenon of ”crop frosting” which has become more prevalent due to climate change. We implemented and evaluated two QML models, the Variational Quantum Classifier (VQC) and Quantum Support Vector Classifier (QSVC), in both simulated and real quantum computing environments using a 127 qubit IBM quantum processor. Our study emphasizes the scientific rigor in comparing these quantum models with a classical Support Vector Machine (SVM) classifier, highlighting their performance in processing climate data. The results offer valuable insights into the potential scientific advantages, limitations, and scalability of QML for analyzing EO datasets, thus paving the way for more advanced climate modeling and predictive analytics using quantum computing. We showcased how Environmental Interaction Knowledge Graphs (EIKGs) and Digital Twins (DTs) can be integrated into this study. This research underscores the transformative potential of Classical and QML leveraging KGs and DT to address the multifaceted challenges posed by climate change.
Quantum Computing↗
Six Years of Parallel Computing at NAS (1987 - 1993): What Have we Learned?
In the fall of 1987 the age of parallelism at NAS began with the installation of a 32K processor CM-2 from Thinking Machines. In 1987 this was described as an "experiment" in parallel processing. In the six years since, NAS acquired a series of parallel machines, and conducted an active research and development effort focused on the use of highly parallel machines for applications in the computational aerosciences. In this time period parallel processing for scientific applications evolved from a fringe research topic into the one of main activities at NAS. In this presentation I will review the history of parallel computing at NAS in the context of the major progress, which has been made in the field in general. I will attempt to summarize the lessons we have learned so far, and the contributions NAS has made to the state of the art. Based on these insights I will comment on the current state of parallel computing (including the HPCC effort) and try to predict some trends for the next six years.
Simon, Horst D.↗
Modeling of Guided Waves for Aerospace Applications
Advancements in computer hardware has led to new possibilities for rapid modeling and simulation capabilities across many scientific fields. Nondestructive evaluation (NDE) can benefit from increased use of simulation tools to guide optimization of inspection and health monitoring methods, enhance understanding of data, aid in development of defect characterization methods, and generate data sets for use with machine learning and model-assisted probability of detection. Recent work at NASA has entailed development and benchmarking of both custom simulation codes and commercial simulation tools for ultrasonic wave propagation. This paper describes recent work at NASA in modeling of guided waves in composites and other aerospace materials. Results and computational speeds for a composite benchmark case are reported for a custom finite difference Rotated Staggered Grid code and for the commercial finite element software package, Pogo. Recent progress in linking NDE models to parametric analysis tools is also discussed.
Nondestructive evaluation↗
Artificial Intelligence Workshop Report
The 4th NASA Science Mission Directorate (SMD) Artificial Intelligence (AI) Workshop, held during March 25-27, 2024, in Huntsville, AL, highlighted the significant potential of AI and machine learning (ML) in scientific research and processes. The workshop, supported by the NASA Office of Chief Science Data Officer (OCSDO), emphasized the critical role of foundation models (FMs) and large language models (LLMs) in advancing scientific disciplines. The event brought together domain scientists, computer scientists, AI experts, program managers, program scientists, and industry partners to address key challenges and explore opportunities in applying these advanced technologies.
Manil Maskey↗
COSMIC: Content-based Onboard Summarization to Monitor Infrequent Change
Interplanetary exploration occurs at vast distancesthat severely limit communication bandwidth to spacecraft exploringother planets. It is possible to collect much morescientific data than can ever be downlinked given current communicationcapabilities. Therefore, we are developing a systemcalled COSMIC (Content-based Onboard Summarization toMonitor Infrequent Change) that will opportunistically analyzedata onboard a Mars orbiter to alert scientists when meaningfulchanges have occurred. COSMIC will allow future spacecraftto continuously collect data to search for rare, transient phenomenasuch as fresh impacts or seasonally changing polarlandforms under a constrained downlink budget. In this paper,we describe the overall goals and architecture of COSMIC,plans to enable specific scientific studies, label acquisition toenable supervised approaches to surface landform classification,a new machine learning evaluation framework for analyzingthe trade-offs between classifier accuracy and computationalrequirements, and lessons learned about constraints that COSMICwill face operating onboard a spacecraft. In particular, wediscuss design considerations surrounding computational andstorage constraints, change detection strategies, and localizingdetected landforms of interest within a global coordinate frame.Finally, we describe challenges and open research questions thatmust be addressed prior to deploying COSMIC.
Trockman, Asher↗
A pattern recognition system for locating small volvanoes in Magellan SAR images of Venus
The Magellan data set constitutes an example of the large volumes of data that today's instruments can collect, providing more detail of Venus than was previously available from Pioneer Venus, Venera 15/16, or ground-based radar observations put together. However, data analysis technology has not kept pace with data collection and storage technology. Due to the sheer size of the data, complete and comprehensive scientific analysis of such large volumes of image data is no longer feasible without the use of computational aids. Our progress towards developing a pattern recognition system for aiding in the detection and cataloging of small-scale natural features in large collections of images is reported. Combining classical image processing, machine learning, and a graphical user interface, the detection of the 'small-shield' volcanoes (less than 15km in diameter) that constitute the most abundant visible geologic feature in the more that 30,000 synthetic aperture radar (SAR) images of the surface of Venus are initially targeted. Our eventual goal is to provide a general, trainable tool for locating small-scale features where scientists specify what to look for simply by providing examples and attributes of interest to measure. This contrasts with the traditional approach of developing problem specific programs for detecting Specific patterns. The approach and initial results in the specific context of locating small volcanoes is reported. It is estimated, based on extrapolating from previous studies and knowledge of the underlying geologic processes, that there should be on the order of 10(exp 5) to 10(exp 6) of these volcanoes visible in the Magellan data. Identifying and studying these volcanoes is fundamental to a proper understanding of the geologic evolution of Venus. However, locating and parameterizing them in a manual manner is forbiddingly time-consuming. Hence, the development of techniques to partially automate this task were undertaken. The primary constraints for this particular problem are that the method must be reasonably robust and fast. Unlike most geological features, the small volcanoes of Venus can be ascribed to a basic process that produces features with a short list of readily defined characteristics differing significantly from other surface features on Venus. For pattern recognition purposes the relevant criteria include (1) a circular planimetric outline, (2) known diameter frequency distribution from preliminary studies, (3) a limited number of basic morphological shapes, and (4) the common occurrence of a single, circular summit pit at the center of the edifice.
Burl, M. C.↗
SatNet: A Benchmark for Satellite Scheduling Optimization
Satellites provide essential services such as networking and weather tracking, and the number of near-earth and deep space satellites are expected to grow rapidly in the coming years. Communications with terrestrial ground stations is one of the critical functionalities of any space mission. Satellite scheduling is a problem that has been scientifically investigated since the 1970s. A central aspect of this problem is the need to consider resource contention and satellite visibility constraints as they require line of sight. Due to the combinatorial nature of the problem, prior solutions such as linear programs and evolutionary algorithms require extensive compute capabilities to output a feasible schedule for each scenario. Machine learning based scheduling can provide an alternative solution by training a model with historical data and generating a schedule quickly with model inference. We present SatNet, a benchmark for satellite scheduling optimization based on historical data from the NASA Deep Space Network. We propose formulation of the satellite scheduling problem as a Markov Decision Process and use reinforcement learning (RL) policies to generate schedules. The nature of constraints imposed by SatNet differ from other combinatorial optimization problems such as vehicle routing studied in prior literature. Our initial results indicate that RL is an alternative optimization approach that can generate candidate solutions of comparable quality to existing state-of-the-practice results. However, we also find that RL policies overfit to the training dataset and do not generalize well to new data, thereby necessitating continued research on reusable and generalizable agents.
Wilson, Brian↗
Automatic Generation of Algorithms for the Statistical Analysis of Planetary Nebulae Images
Analyzing data sets collected in experiments or by observations is a Core scientific activity. Typically, experimentd and observational data are &aught with uncertainty, and the analysis is based on a statistical model of the conjectured underlying processes, The large data volumes collected by modern instruments make computer support indispensible for this. Consequently, scientists spend significant amounts of their time with the development and refinement of the data analysis programs. AutoBayes [GF+02, FS03] is a fully automatic synthesis system for generating statistical data analysis programs. Externally, it looks like a compiler: it takes an abstract problem specification and translates it into executable code. Its input is a concise description of a data analysis problem in the form of a statistical model as shown in Figure 1; its output is optimized and fully documented C/C++ code which can be linked dynamically into the Matlab and Octave environments. Internally, however, it is quite different: AutoBayes derives a customized algorithm implementing the given model using a schema-based process, and then further refines and optimizes the algorithm into code. A schema is a parameterized code template with associated semantic constraints which define and restrict the template s applicability. The schema parameters are instantiated in a problem-specific way during synthesis as AutoBayes checks the constraints against the original model or, recursively, against emerging sub-problems. AutoBayes schema library contains problem decomposition operators (which are justified by theorems in a formal logic in the domain of Bayesian networks) as well as machine learning algorithms (e.g., EM, k-Means) and nu- meric optimization methods (e.g., Nelder-Mead simplex, conjugate gradient). AutoBayes augments this schema-based approach by symbolic computation to derive closed-form solutions whenever possible. This is a major advantage over other statistical data analysis systems which use numerical approximations even in cases where closed-form solutions exist. AutoBayes is implemented in Prolog and comprises approximately 75.000 lines of code. In this paper, we take one typical scientific data analysis problem-analyzing planetary nebulae images taken by the Hubble Space Telescope-and show how AutoBayes can be used to automate the implementation of the necessary anal- ysis programs. We initially follow the analysis described by Knuth and Hajian [KHO2] and use AutoBayes to derive code for the published models. We show the details of the code derivation process, including the symbolic computations and automatic integration of library procedures, and compare the results of the automatically generated and manually implemented code. We then go beyond the original analysis and use AutoBayes to derive code for a simple image segmentation procedure based on a mixture model which can be used to automate a manual preproceesing step. Finally, we combine the original approach with the simple segmentation which yields a more detailed analysis. This also demonstrates that AutoBayes makes it easy to combine different aspects of data analysis.
Fischer, Bernd↗
Deep Learning System for Efficient Processing of Geostationary Satellite Imagery
Improved capabilities of Earth monitoring satellites are enabling a wide range of studies on the environmental effects of climate change, often leveraging the recent advancements in machine learning. At the same time, the new capabilities, including higher spatial resolution and temporal frequency, are expanding the amount of data generated at exponential rates. Further, a large majority of archived datasets generated by scientific processing is never used. This motivates the development of an efficient machine learning system for end-to-end processing of multi-level satellite datasets, from level 1 top of atmosphere observations to user friendly environmental variables of interest. Using current generation geostationary satellites GOES-16/17 (NOAA/NASA), and Himawari-8/9 (JAXA), we present an interchangeable set of machine models to perform spectral adjustment among sensors, physical model emulation, LEO-GEO emulation, and optical flow in a high performance computing environment. We use these tools on the NASA Earth eXchange (NEX) to generate consistent virtual observations across sensors, perform atmospheric correction and cloud detection, and estimate surface reflectance, surface temperature and atmospheric winds. This approach aims to improve the robustness of remotely sensed data processing by learning from diverse sets of observations while enabling near real-time and on-demand capabilities.
Thomas Vandal↗
GeoNEX-ML: A Machine Learning System for Geostationary Satellite Imagery
Improved capabilities of earth monitoring satellites are enabling a wide range of studies on the environmental effects of climate change, often leveraging the recent advancements in machine learning. At the same time, the new capabilities, including higher spatial resolution and temporal frequency, are expanding the amount of data generated at exponential rates. Further, a large majority of archived datasets generated by scientific processing is never used. This motivates the development of an efficient machine learning system for end-to-end processing of multi-level satellite datasets, from level 1 top of atmosphere observations to user friendly environmental variables of interest. Using current generation geostationary satellites GOES-16/17 (NOAA/NASA), Himawari-8/9 (JAXA), and GK-2A (Korea), we present an interchangeable set of machine models to perform spectral adjustment, physical model emulation, LEO-GEO emulation, and optical flow in a high performance computing environment. We use these tools to generate consistent virtual observations across sensors, perform atmospheric correction and cloud detection, and estimate land surface temperature and atmospheric winds. This approach aims to improve the robustness of remotely sensed data processing by learning from diverse sets of observations while enabling near real-time and on-demand capabilities.
Geostationary satellites↗