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All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

A Framework for Deep Learning Emulation of Numerical Models With a Case Study in Satellite Remote Sensing

Numerical models based on physics represent the state of the art in Earth system modeling and comprise our best tools for generating insights and predictions. Despite rapid growth in computational power, the perceived need for higher model resolutions overwhelms the latest generation computers, reducing the ability of modelers to generate simulations for understanding parameter sensitivities and characterizing variability and uncertainty. Thus, surrogate models are often developed to capture the essential attributes of the full-blown numerical models. Recent successes of machine learning methods, especially deep learning (DL), across many disciplines offer the possibility that complex nonlinear connectionist representations may be able to capture the underlying complex structures and nonlinear processes in Earth systems. A difficult test for DL-based emulation, which refers to function approximation of numerical models, is to understand whether they can be comparable to traditional forms of surrogate models in terms of computational efficiency while simultaneously reproducing model results in a credible manner. A DL emulation that passes this test may be expected to perform even better than simple models with respect to capturing complex processes and spatiotemporal dependencies. Here, we examine, with a case study in satellite-based remote sensing, the hypothesis that DL approaches can credibly represent the simulations from a surrogate model with comparable computational efficiency. Our results are encouraging in that the DL emulation reproduces the results with acceptable accuracy and often even faster performance. We discuss the broader implications of our results in light of the pace of improvements in high-performance implementations of DL and the growing desire for higher resolution simulations in the Earth sciences.

Bayesian Deep Learning↗
NASA NTRS2008

Potential Use of a Bayesian Network for Discriminating Flash Type from Future GOES-R Geostationary Lightning Mapper (GLM) data

Continuous monitoring of the ratio of cloud flashes to ground flashes may provide a better understanding of thunderstorm dynamics, intensification, and evolution, and it may be useful in severe weather warning. The National Lighting Detection Network TM (NLDN) senses ground flashes with exceptional detection efficiency and accuracy over most of the continental United States. A proposed Geostationary Lightning Mapper (GLM) aboard the Geostationary Operational Environmental Satellite (GOES-R) will look at the western hemisphere, and among the lightning data products to be made available will be the fundamental optical flash parameters for both cloud and ground flashes: radiance, area, duration, number of optical groups, and number of optical events. Previous studies have demonstrated that the optical flash parameter statistics of ground and cloud lightning, which are observable from space, are significantly different. This study investigates a Bayesian network methodology for discriminating lightning flash type (ground or cloud) using the lightning optical data and ancillary GOES-R data. A Directed Acyclic Graph (DAG) is set up with lightning as a "root" and data observed by GLM as the "leaves." This allows for a direct calculation of the joint probability distribution function for the lighting type and radiance, area, etc. Initially, the conditional probabilities that will be required can be estimated from the Lightning Imaging Sensor (LIS) and the Optical Transient Detector (OTD) together with NLDN data. Directly manipulating the joint distribution will yield the conditional probability that a lightning flash is a ground flash given the evidence, which consists of the observed lightning optical data [and possibly cloud data retrieved from the GOES-R Advanced Baseline Imager (ABI) in a more mature Bayesian network configuration]. Later, actual GLM and NLDN data can be used to refine the estimates of the conditional probabilities used in the model; i.e., the Bayesian network is a learning network. Methods for efficient calculation of the conditional probabilities (e.g., an algorithm using junction trees), finding data conflicts, goodness of fit, and dealing with missing data will also be addressed.

Solakiewiz, Richard↗
NASA NTRS2022

Optimal Estimation Framework for Ocean Color Atmospheric Correction and Pixel-level Uncertainty Quantification

Ocean color remote sensing requires compensation for atmospheric scattering and absorption (aerosol, Rayleigh, and trace gases), referred to as atmospheric correction (AC). AC allows inference of parameters such as spectrally resolved remote sensing reflectance ( R rs )(λ) ; sr 1 ) at the ocean surface from the top-of-atmosphere reflectance. Often, the uncertainty of this process is not fully explored. Bayesian inference techniques provide a simultaneous AC and uncertainty assessment via a full posterior distribution of the relevant variables, given the prior distribution of those variables and the radiative transfer (RT) likelihood function. Given uncertainties in the algorithm inputs, the Bayesian framework enables better constraints on the AC process by using the complete spectral information compared to traditional approaches that use only a subset of bands for AC. This paper investigates a Bayesian inference research method (Optimal Estimation, OE) for ocean color AC by simultaneously retrieving atmospheric and ocean properties using all visible and near-infrared spectral bands. The OE algorithm analytically approximates the posterior distribution of parameters based on normality assumptions and provides a potentially viable operational algorithm with a reduced computational expense. We developed a Neural Network (NN) RT forward model look-up-table-based emulator to increase algorithm efficiency further and thus speed up the likelihood computations. We then applied the OE algorithm to synthetic data and observations from the MODerate resolution Imaging Spectroradiometer (MODIS) on NASA’s Aqua spacecraft. We compared the R rs )(λ) retrieval and its uncertainty estimates from the OE method with in-situ validation data from the SeaWiFS Bio-optical Archive and Storage System (SeaBASS) and Aerosol Robotic Network Ocean Color (AERONET-OC) datasets. The OE algorithm improved R rs )(λ) estimates relative to the NASA standard operational algorithm by improving all statistical metrics at 443, 555, and 667 nm. Unphysical negative R rs )(λ) , which often appear in complex water conditions, was reduced by a factor of 3. The OE-derived pixel-level R rs )(λ) uncertainty estimates were also assessed relative to in-situ data and were shown to have skill.

Atmospheric correction↗
NASA NTRS1990

Myths and legends in learning classification rules

A discussion is presented of machine learning theory on empirically learning classification rules. Six myths are proposed in the machine learning community that address issues of bias, learning as search, computational learning theory, Occam's razor, universal learning algorithms, and interactive learning. Some of the problems raised are also addressed from a Bayesian perspective. Questions are suggested that machine learning researchers should be addressing both theoretically and experimentally.

Buntine, Wray↗
NASA NTRSDate not supplied

A Framework for Software Health Management Using Bayesian Statistics

Software Health Management (SWHM) must make sure that the software always remains in safe and healthy regions of the state space. Boundaries between healthy and unhealthy regions are important for the detection of violations and health management.In this position paper, we present a framework, which employs techniques from Bayesian statistical modeling and active learning to efficiently characterize health boundaries in high-dimensional spaces. We will discuss, how this framework supports SWHM during design time and during operation of learning/adapting software systems

software health management↗
NASA NTRS2017

Online Multi-Modal Learning and Adaptive Information Trajectory Planning for Autonomous Exploration

In robotic information gathering missions, scientists are typically interested in understanding variables which require proxy measurements from specialized sensor suites to estimate. However, energy and time constraints limit how often these sensors can be used in a mission. Robots are also equipped with cheaper to use navigation sensors such as cameras. In this paper, we explore a challenging planning problem in which a robot is required to learn about a scientific variable of interest in an initially unknown environment by planning informative paths and deciding when and where to use its sensors. To tackle this we present two innovations: a Bayesian generative model framework to automatically learn correlations between expensive science sensors and cheaper to use navigation sensors online, and a sampling based approach to plan for multiple sensors while handling long horizons and budget constraints. Our approach does not grow in complexity with data and is anytime making it highly applicable to field robotics. We tested our approach extensively in simulation and validated it with real data collected during the 2014 Mojave Volatiles Prospector Mission. Our planning algorithm performs statistically significantly better than myopic approaches and at least as well as a coverage-based algorithm in an initially unknown environment while having added advantages of being able to exploit prior knowledge and handle other intricacies of the real world without further algorithmic modifications.

learning↗
NASA NTRS1995

Learning In networks

Intelligent systems require software incorporating probabilistic reasoning, and often times learning. Networks provide a framework and methodology for creating this kind of software. This paper introduces network models based on chain graphs with deterministic nodes. Chain graphs are defined as a hierarchical combination of Bayesian and Markov networks. To model learning, plates on chain graphs are introduced to model independent samples. The paper concludes by discussing various operations that can be performed on chain graphs with plates as a simplification process or to generate learning algorithms.

Buntine, Wray L.↗
NASA NTRS2019

An Ensemble of Bayesian Neural Networks for Exoplanetary Atmospheric Retrieval

Machine learning (ML) is now used in many areas of astrophysics, from detecting exoplanets in Kepler transit signals to removing telescope systematics. Recent work demonstrated the potential of using ML algorithms for atmospheric retrieval by implementing a random forest (RF) to perform retrievals in seconds that are consistent with the traditional, computationally expensive nested-sampling retrieval method. We expand upon their approach by presenting a new ML model, plan-net, based on an ensemble of Bayesian neural networks (BNNs) that yields more accurate inferences than the RF for the same data set of synthetic transmission spectra. We demonstrate that an ensemble provides greater accuracy and more robust uncertainties than a single model. In addition to being the first to use BNNs for atmospheric retrieval, we also introduce a new loss function for BNNs that learns correlations between the model outputs. Importantly, we show that designing ML models to explicitly incorporate domain-specific knowledge both improves performance and provides additional insight by inferring the covariance of the retrieved atmospheric parameters. We apply plan-net to the Hubble Space Telescope Wide Field Camera 3 transmission spectrum for WASP-12b and retrieve an isothermal temperature and water abundance consistent with the literature. We highlight that our method is flexible and can be expanded to higher resolution spectra and a larger number of atmospheric parameters.

Adam D. Cobb↗
NASA NTRSDate not supplied

Application of a Bayesian Framework for Plasticity Model Selection

Interpretable Machine Learning (IML) has performed well when tasked with deriving constitutive material models. However, IML has been shown to prefer models that overfit noise in data, which tends to lead to bloat and a decrease in interpretability. Due to these issues, the ability of IML to reliably derive models that fit the data and are both interpretable and generalizable is limited. A method developed recently has shown promise to improve upon traditional IML by using a Bayesian fitness definition for the evolution of free-form models with non-deterministic parameters. This framework was developed for genetic-programming-based symbolic regression(GPSR) and involves model parameter estimation using Sequential Monte Carlo sampling (SMC).The method has demonstrated a reduction in bloat when dealing with noisy data in comparison to conventional GPSR. The results of this framework applied to stress-strain data for copper show models that more effectively predict the experimental data better than was previously shown with GPSR.

plasticity↗
NASA NTRS1990

Myths and legends in learning classification rules

This paper is a discussion of machine learning theory on empirically learning classification rules. The paper proposes six myths in the machine learning community that address issues of bias, learning as search, computational learning theory, Occam's razor, 'universal' learning algorithms, and interactive learnings. Some of the problems raised are also addressed from a Bayesian perspective. The paper concludes by suggesting questions that machine learning researchers should be addressing both theoretically and experimentally.

Buntine, Wray↗
NASA NTRS1994

Operations for Learning with Graphical Models

This paper is a multidisciplinary review of empirical, statistical learning from a graphical model perspective. Well-known examples of graphical models include Bayesian net- works, directed graphs representing a Markov chain, and undirected networks representing a Markov field. These graphical models are extended to model data analysis and empirical learning using the notation of plates. Graphical operations for simplifying and manipulating a problem are provided including decomposition, differentiation, and the manipulation of probability models from the exponential family. These operations adapt existing techniques from statistics and automatic differentiation to graphs. Two standard algorithm schemes for learning are reviewed in a graphical framework: Gibbs sampling and the expectation maximization algorithm. Some algorithms are developed in this graphical framework including a generalized version of linear regression, techniques for feed-forward networks, and learning Gaussian and discrete Bayesian networks from data. The paper concludes by sketching some implications for data analysis and summarizing some popular algorithms that fall within the framework presented. The main original contributions here are the decomposition techniques and the demonstration that graphical models provide a framework for understanding and developing complex learning algorithms.

Buntine, Wray L.↗
NASA NTRS1991

Learning classification trees

Algorithms for learning classification trees have had successes in artificial intelligence and statistics over many years. How a tree learning algorithm can be derived from Bayesian decision theory is outlined. This introduces Bayesian techniques for splitting, smoothing, and tree averaging. The splitting rule turns out to be similar to Quinlan's information gain splitting rule, while smoothing and averaging replace pruning. Comparative experiments with reimplementations of a minimum encoding approach, Quinlan's C4 and Breiman et al. Cart show the full Bayesian algorithm is consistently as good, or more accurate than these other approaches though at a computational price.

Buntine, Wray↗
NASA NTRS2004

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↗
NASA NTRS2008

Tool Support for Parametric Analysis of Large Software Simulation Systems

The analysis of large and complex parameterized software systems, e.g., systems simulation in aerospace, is very complicated and time-consuming due to the large parameter space, and the complex, highly coupled nonlinear nature of the different system components. Thus, such systems are generally validated only in regions local to anticipated operating points rather than through characterization of the entire feasible operational envelope of the system. We have addressed the factors deterring such an analysis with a tool to support envelope assessment: we utilize a combination of advanced Monte Carlo generation with n-factor combinatorial parameter variations to limit the number of cases, but still explore important interactions in the parameter space in a systematic fashion. Additional test-cases, automatically generated from models (e.g., UML, Simulink, Stateflow) improve the coverage. The distributed test runs of the software system produce vast amounts of data, making manual analysis impossible. Our tool automatically analyzes the generated data through a combination of unsupervised Bayesian clustering techniques (AutoBayes) and supervised learning of critical parameter ranges using the treatment learner TAR3. The tool has been developed around the Trick simulation environment, which is widely used within NASA. We will present this tool with a GN&C (Guidance, Navigation and Control) simulation of a small satellite system.

Schumann, Johann↗
NASA NTRS2026

Thermoplastic Matrix Composite Design for Cryotanks Using Multiscale Modeling and Bayesian Optimization

Designing lightweight, robust cryogenic storage tanks is critical for future launch vehicles, in-space propellant storage, and hydrogen powered aircraft. This work presents a multiscale modeling and Bayesian optimization framework for the design of thermoplastic matrix composite cryotanks. Molecular dynamics simulations are first used to determine temperature-dependent constituent properties for candidate thermoplastic matrices, which are homogenized to the lamina scale using NASA’s Multiscale Analysis Tool (NASMAT). These lamina properties, in combination with laminate family generation rules, are evaluated in HyperX structural optimization software to identify stacking sequences that meet all cryogenic load requirements. A Bayesian optimization framework is applied, with HyperX in the loop (via the HyperX API) to efficiently search across material and laminate design variables, yielding an optimized cryotank configuration with significant reductions in design cycle time compared to exhaustive search approaches.

thermoplastics↗
NASA NTRS2026

Benchmarking Bayesian Optimization Frameworks and Acquisition Strategies for Materials Discovery and Autonomous Laboratories

Bayesian optimization (BO) can accelerate materials discovery by guiding expensive experiments toward the most promising processing conditions. We systematically compare five BO surrogate and framework combinations (Gaussian processes in Ax, Gaussian processes and Monte-Carlo neural networks in BayBE, random forests in Lolopy, and tree-structured Parzen (TPE) estimators in Hyperopt) on three benchmarks that mimic common materials design tasks (a discrete solid-electrolyte composition space, a hybrid discrete/continuous laminate-composite design problem solved with micromechanics modeling, and the continuous Ishigami analytic function which is a standard optimization benchmark). Each BO surrogate is paired with posterior mean, probability of improvement, and expected improvement acquisition functions and run for 100 trials from randomized initial samples with uniform random search providing a control. Across five random seeds per setting, BayBE’s Gaussian-process surrogate with expected improvement consistently reached ≥95 % of the known optimum in the fewest evaluations, while Lolopy’s random forest matched or exceeded GP performance on purely categorical or mixed spaces at a higher computational cost. Posterior mean alone often stagnated at local optima, underscoring the need for exploration, whereas probability and expected improvement balanced exploration and exploitation leading to better optimization in fewer trials. Execution times ranged from milliseconds for TPE to minutes for neural-network and random-forest surrogates. These results establish baseline expectations for BO in automated materials laboratories and highlight expected improvement with Gaussian processes as a reliable first choice, with random forests offering a strong alternative when categorical variables dominate. The benchmark suite and code are released to facilitate future surrogate, acquisition, and constraint-handling research in data-driven materials optimization.

Bayesian optimization↗
NASA NTRSDate not supplied

A Gaussian Process Enhancement to Linear Parameter Varying Models

Simulation and analysis for modern engineering systems now routinely requires the merging of multiple disciplines, physical-domains, time-scales, and data sets — all at ever increasing levels. These capabilities are especially needed in the domain of Advanced Air Mobility, where rapidly emerging vehicle designs are significantly more complex, while having to be both cost-effective and safe. To meet these engineering challenges, machine learning methods are an attractive option for merging models and data across multiple areas while providing uncertainty quantification and maintaining computational efficiency. This paper examines the use of Gaussian process machine learning to generalize and enhance the commonly used class of quasi-Linear Parameter Varying models for fast full-envelope simulation while also supporting control system design and analysis with model uncertainty. Gaussian process machine learning is selected because it: can fuse multiple data sets, enables an easy trade-off between data fitting and smoothing, provides model uncertainty quantification, scales well with increasing complexity, and does not generally require starting from a large training data set. To demonstrate the benefits of the approach, a robust stability analysis with Gaussian process uncertainty is shown for a NASA reference design of an electric quad-rotor air-taxi concept vehicle with motor parameter uncertainty.

Gaussian Process↗
NASA NTRS1991

Introduction in IND and recursive partitioning

This manual describes the IND package for learning tree classifiers from data. The package is an integrated C and C shell re-implementation of tree learning routines such as CART, C4, and various MDL and Bayesian variations. The package includes routines for experiment control, interactive operation, and analysis of tree building. The manual introduces the system and its many options, gives a basic review of tree learning, contains a guide to the literature and a glossary, and lists the manual pages for the routines and instructions on installation.

Buntine, Wray↗