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DOE OSTI2023

hIPPYlib-MUQ: A Bayesian Inference Software Framework for Integration of Data with Complex Predictive Models under Uncertainty

Bayesian inference provides a systematic framework for integration of data with mathematical models to quantify the uncertainty in the solution of the inverse problem. However, the solution of Bayesian inverse problems governed by complex forward models described by partial differential equations (PDEs) remains prohibitive with black-box Markov chain Monte Carlo (MCMC) methods. We present hIPPYlib-MUQ, an extensible and scalable software framework that contains implementations of state-of-the art algorithms aimed to overcome the challenges of high-dimensional, PDE-constrained Bayesian inverse problems. These algorithms accelerate MCMC sampling by exploiting the geometry and intrinsic low-dimensionality of parameter space via derivative information and low rank approximation. The software integrates two complementary open-source software packages, hIPPYlib and MUQ. hIPPYlib solves PDE-constrained inverse problems using automatically-generated adjoint-based derivatives, but it lacks full Bayesian capabilities. MUQ provides a spectrum of powerful Bayesian inversion models and algorithms, but expects forward models to come equipped with gradients and Hessians to permit large-scale solution. By combining these two complementary libraries, we created a robust, scalable, and efficient software framework that realizes the benefits of each and allows us to tackle complex large-scale Bayesian inverse problems across a broad spectrum of scientific and engineering disciplines. To illustrate the capabilities of hIPPYlib-MUQ, we present a comparison of a number of MCMC methods available in the integrated software on several high-dimensional Bayesian inverse problems. These include problems characterized by both linear and nonlinear PDEs, various noise models, and different parameter dimensions. The results demonstrate that large (~ 50×) speedups over conventional black box and gradient-based MCMC algorithms can be obtained by exploiting Hessian information (from the log-posterior), underscoring the power of the integrated hIPPYlib-MUQ framework.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

A Framework for Inverse Prediction Using Functional Response Data

Inverse prediction models have commonly been developed to handle scalar data from physical experiments. However, it is not uncommon for data to be collected in functional form. When data are collected in functional form, it must be aggregated to fit the form of traditional methods, which often results in a loss of information. For expensive experiments, this loss of information can be costly. In this study, we introduce the functional inverse prediction (FIP) framework, a general approach which uses the full information in functional response data to provide inverse predictions with probabilistic prediction uncertainties obtained with the bootstrap. The FIP framework is a general methodology that can be modified by practitioners to accommodate many different applications and types of data. We demonstrate the framework, highlighting points of flexibility, with a simulation example and applications to weather data and to nuclear forensics. Results show how functional models can improve the accuracy and precision of predictions.

42 ENGINEERING↗

DOE OSTI2025

Code Release for “Unlocking Extreme Space Weather through Advanced Modeling of Legacy Vela Spacecraft” ER

The software being developed for this project has two mains aims. First, a Bayesian Model Calibration (BMC) procedure is being developed to calibrate a spallation model that simulates protons hitting a spacecraft orbiting earth to real data. The procedure will be developed for general data (there is no data release requested as part of this code release). Second, an inverse physics modeling task is being undertaken to map the number of resulting neutrons observed from this process to the expected number of protons that hit the model. This second task is of statistical interest; to publish on it, the code will need to be open source.

Murph, Alexander↗

NASA NTRS1975

Gravity fields of the solar system

The most frequently used formulations of the gravitational field are discussed and a standard set of models for the gravity fields of the earth, moon, sun, and other massive bodies in the solar system are defined. The formulas are presented in standard forms, some with instructions for conversion. A point-source or inverse-square model, which represents the external potential of a spherically symmetrical mass distribution by a mathematical point mass without physical dimensions, is considered. An oblate spheroid model is presented, accompanied by an introduction to zonal harmonics. This spheroid model is generalized and forms the basis for a number of the spherical harmonic models which were developed for the earth and moon. The triaxial ellipsoid model is also presented. These models and their application to space missions are discussed.

Zendell, A.↗

DOE OSTI2020

Multiple-objective Reinforcement Learning for Inverse Design and Identification

The aim of inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design and have achieved early success in generating molecular structures with desired properties in the pharmaceutical and material chemistry fields. However, satisfying a large number (> 10 objectives) of molecular objectives is a limitation of current generative models. To improve the model’s ability to handle a large number of molecule design objectives, we developed a Reinforcement Learning (RL) based generative framework to optimize chemical molecule generation. Our use of Curriculum Learning (CL) to fine-tune the pre-trained generative network allowed the model to satisfy up to 21 objectives and increase the generative network’s robustness. The experiments show that the proposed multiple-objective RL-based generative model can correctly identify unknown molecules with an 83% to 100% success rate, compared to the baseline approach of 0%. Additionally, this proposed generative model is not limited to just chemistry research challenges; we anticipate that problems that utilize RL with multiple objectives will benefit from this framework.

reinforcement learning, generative model, inverse ↗

DOE OSTI2023

Biological carbon pump estimate based on multidecadal hydrographic data

The transfer of photosynthetically produced organic carbon from surface to mesopelagic waters draws carbon dioxide from the atmosphere. However, current observation-based estimates disagree on the strength of this biological carbon pump (BCP). Earth system models (ESMs) also exhibit a large spread of BCP estimates, indicating limited representations of the known carbon export pathways. Here we use several decades of hydrographic observations to produce a top-down estimate of the strength of the BCP with an inverse biogeochemical model that implicitly accounts for all known export pathways. Our estimate of total organic carbon (TOC) export at 73.4 m (model euphotic zone depth) is 15.00 ± 1.12 Pg C year –1 , with only two-thirds reaching 100 m depth owing to rapid remineralization of organic matter in the upper water column. Partitioned by sequestration time below the euphotic zone, τ, the globally integrated organic carbon production rate with τ > 3 months is 11.09 ± 1.02 Pg C year –1 , dropping to 8.25 ± 0.30 Pg C year –1 for τ > 1 year, with 81% contributed by the non-advective-diffusive vertical flux owing to sinking particles and vertically migrating zooplankton. Nevertheless, export of organic carbon by mixing and other fluid transport of dissolved matter and suspended particles remains regionally important for meeting the respiratory carbon demand. Here, the temperature dependence of the sequestration efficiency inferred from our inversion suggests that future global warming may intensify the recycling of organic matter in the upper ocean, potentially weakening the BCP.

58 GEOSCIENCES↗

NASA NTRS2011

An Integrated Hydrological and Water Management Study of the Entire Nile River System - Lake Victoria to Nile Delta

The Nile basin River system spans 3 million km(exp 2) distributed over ten nations. The eight upstream riparian nations, Ethiopia, Eretria, Uganda, Rwanda, Burundi, Congo, Tanzania and Kenya are the source of approximately 86% of the water inputs to the Nile, while the two downstream riparian countries Sudan and Egypt, presently rely on the river's flow for most of the their needs. Both climate and agriculture contribute to the complicated nature of Nile River management: precipitation in the headwaters regions of Ethiopia and Lake Victoria is variable on a seasonal and inter-annual basis, while demand for irrigation water in the arid downstream region is consistently high. The Nile is, perhaps, one of the most difficult trans-boundary water issue in the world, and this study would be the first initiative to combine NASA satellite observations with the hydrologic models study the overall water balance in a to comprehensive manner. The cornerstone application of NASA's Earth Science Research Results under this project are the NASA Land Data Assimilation System (LDAS) and the USDA Atmosphere-land Exchange Inverse (ALEXI) model. These two complementary research results are methodologically independent methods for using NASA observations to support water resource analysis in data poor regions. Where an LDAS uses multiple sources of satellite data to inform prognostic simulations of hydrological process, ALEXI diagnoses evapotranspiration and water stress on the basis of thermal infrared satellite imagery. Specifically, this work integrates NASA Land Data Assimilation systems into the water management decision support systems that member countries of the Nile Basin Initiative (NBI) and Regional Center for Mapping of Resources for Development (RCMRD, located in Nairobi, Kenya) use in water resource analysis, agricultural planning, and acute drought response to support sustainable development of Nile Basin water resources. The project is motivated by the recognition that accurate, frequent, and spatially distributed estimates of the water balance are necessary for effective water management. This creates a challenge for watersheds that are large, include data poor regions, and/or span multiple nations. All of these descriptors apply to the Nile River basin, yet successful management of the Nile is critical for development and political stability in the region. For this reason, improved hydrological data to support cooperative water management in the Nile basin is a priority for USAID, the US State Department, the World Bank and other international organizations. In this project, the U.S. based research team is working with partners at RCMRD, Nile Basin Initiative (NBI), and their member national-level agencies to develop satellite-based land cover maps, satellite-derived evapotranspiration estimates (using the ALEXI algorithm), and NASA's Land Data Assimilation System (LDAS) customized to match identified information needs. The cornerstone applied sciences product of the project is the development of a customized "Nile LDAS" that will produce optimal estimates of hydrological states and fluxes, as vetted against the in situ observations of NBI and RCMRD member organizations and independent satellite-derived hydrological estimates. Nile LDAS will be applied to improve the reliability of emerging Decision Support Systems in applications that include drought monitoring, reservoir management, and irrigation planning. The end-users such as RCMRD, NBI, Ethiopian and Kenya Meteorological and Famine Early Warning System Network (FEWSNet) will be the eventual benefactors of this work. There will be a capacity building process involving the above end-user organizations and transfer the models and the results for these organizations to execute for future use. The team has already initiated this study and the early results of first years' work are shown. The plan is to complete this work by late 2013.

Habib, Shahid↗

NASA NTRS1998

F/NAS/Pressure Temperature Retrieval Techniques

The purpose of this investigation is to study methods and ways for rapid inversion programs involving the correlated k-method, and to modify the existing programs so that the rapid analysis of data can be accomplished. Extensive modifications of the software programs were introduced. These modifications were imposed on the radiative transfer models and inversion methods and resulted in incorporating some important atmospheric processes not previously considered. The software also was improved to handle several toxic gases, gases that were observed in Saturn's atmosphere, and to retrieve pressure-temperature profiles from infrared solar absorption spectra.

Poularikas. Alexander↗

NASA NTRS1982

Measurement of soil moisture using remote sensing multisensor radiation techniques

Theoretical modeling as well as laboratory and field measurement were coupled with analysis of aircraft data obtained from controlled sites in an effort to enhance understanding of the microwave response due to soil moisture so as to specify sensor parameters and develop inversion algorithms. Models to predict the complex dielectric constant were produced which led to the interpretation of the results in terms of a matrix potential rather than simply moisture content. Similar advances were made in the development of coherent and incoherent radiative transfer models and rough surface scattering models.

Waite, W. P.↗

NASA NTRS2018

Uncertainty Analysis of Coaxial Thermocouple Calorimeters Used in Arc Jets

Recent introduction of Coaxial Thermocouple type calorimeters into the NASA Ames arc jet facilities has inspired an analysis of 2D conduction effects internal to this type of calorimeter. Lateral conduction effects violate the 1D finite slab inverse analysis which is typically used to deduce the heat transfer to such calorimeters. The spherical shaped nose associated with most calorimeters (rather than flat) leads to a bias error that over-estimates the stagnation heating. Non-uniform heating on the face of spherically shaped calorimeters leads to conduction losses to the colder rim of the calorimeter which causes an underestimate of the stagnation heating. These two effects come into play at different times of the calorimeter's exposure to the arc jet, so they do not cancel. The spherical body effects come into play in the early stages of exposure, while the non-uniform heating effect becomes most severe at the later stages of exposure. The bias associated with spherical effects can be avoided by rewriting the 1D finite slab inverse analysis code to solve for 1D conduction in spherical coordinates. However, reducing the bias error associated non-uniform heating requires a somewhat ad hoc modification to the 1D finite element inverse analysis.

Isotherms↗

NASA NTRS2012

Spatial Variability in Column CO2 Inferred from High Resolution GEOS-5 Global Model Simulations: Implications for Remote Sensing and Inversions

Column CO2 observations from current and future remote sensing missions represent a major advancement in our understanding of the carbon cycle and are expected to help constrain source and sink distributions. However, data assimilation and inversion methods are challenged by the difference in scale of models and observations. OCO-2 footprints represent an area of several square kilometers while NASA s future ASCENDS lidar mission is likely to have an even smaller footprint. In contrast, the resolution of models used in global inversions are typically hundreds of kilometers wide and often cover areas that include combinations of land, ocean and coastal areas and areas of significant topographic, land cover, and population density variations. To improve understanding of scales of atmospheric CO2 variability and representativeness of satellite observations, we will present results from a global, 10-km simulation of meteorology and atmospheric CO2 distributions performed using NASA s GEOS-5 general circulation model. This resolution, typical of mesoscale atmospheric models, represents an order of magnitude increase in resolution over typical global simulations of atmospheric composition allowing new insight into small scale CO2 variations across a wide range of surface flux and meteorological conditions. The simulation includes high resolution flux datasets provided by NASA s Carbon Monitoring System Flux Pilot Project at half degree resolution that have been down-scaled to 10-km using remote sensing datasets. Probability distribution functions are calculated over larger areas more typical of global models (100-400 km) to characterize subgrid-scale variability in these models. Particular emphasis is placed on coastal regions and regions containing megacities and fires to evaluate the ability of coarse resolution models to represent these small scale features. Additionally, model output are sampled using averaging kernels characteristic of OCO-2 and ASCENDS measurement concepts to create realistic pseudo-datasets. Pseudo-data are averaged over coarse model grid cell areas to better understand the ability of measurements to characterize CO2 distributions and spatial gradients on both short (daily to weekly) and long (monthly to seasonal) time scales

Ott, L.↗

NASA NTRS1990

Plume mechanics and stratocumulus convection

The First ISCCP Regional Experiment (FIRE) marine stratocumulus Intensive Field Observation (IFO) held in July, 1987 produced a data set that is far more comprehensive than data sets from previous stratocumulus experiments. One exciting new development was the use of the 10.6 micron lidar system for cloud-top mapping that was available on the National Center for Atmospheric Research (NCAR) Electra. This system provided a unique look at the small scales of the turbulence in the clouds, images of the turbulent structures that are quantitatively revealed by conditional sampling (e.g., Khalsa and Greenhut, 1987). The behavior of these updrafts and downdrafts is central to the dynamics of the stratocumulus-topped marine boundary layer. FIRE's objectives of understanding cloud dynamics and how they affect the cloud optical depth - which, in turn, is the crucial factor in determining the clouds' albedo - therefore require the investigation of these drafts. Given here are initial results from a simple model capable of simulating moist, entraining plumes that are subject to water phase changes and radiative heating and cooling. These results correspond, therefore, to the 'dry cloud' case discussed by Lilly and Schubert (1980). The model's simplicity limits the realism of the results - the plumes are assumed not to interact, for example - but the role of radiative processes in influencing the plume dynamics is clear. Also revealed is the role the plumes play is maintaining the cloud-top inversion. The model equations and methodology used, and qualitative results are given.

Hanson, Howard P.↗

DOE OSTI2020

Landslide monitoring using seismic refraction tomography – The importance of incorporating topographic variations

Seismic refraction tomography provides images of the elastic properties of subsurface materials in landslide settings. Seismic velocities are sensitive to changes in moisture content, which is a triggering factor in the initiation of many landslides. However, the application of the method to long-term monitoring of landslides is rarely used, given the challenges in undertaking repeat surveys and in handling and minimizing the errors arising from processing time-lapse surveys. This work presents a simple method and workflow for producing a reliable time-series of inverted seismic velocity models. This method is tested using data acquired during a recent, novel, long-term seismic refraction monitoring campaign at an active landslide in the UK. Potential sources of error include those arising from inaccurate and inconsistent determination of first-arrival times, inaccurate receiver positioning, and selection of inappropriate inversion starting models. At our site, a comparative analysis of variations in seismic velocity to real-world variations in topography over time shows that topographic error alone can account for changes in seismic velocity of greater than ±10% in a significant proportion (23%) of the data acquired. The seismic velocity variations arising from real material property changes at the near-surface of the landslide, linked to other sources of environmental data, are demonstrated to be of a similar magnitude. Over the monitoring period we observe subtle variations in the bulk seismic velocity of the sliding layer that are demonstrably related to variations in moisture content. This highlights the need to incorporate accurate topographic information for each time-step in the monitoring time-series. The goal of the proposed workflow is to minimize the sources of potential errors, and to preserve the changes observed by real variations in the subsurface. Following the workflow produces spatially comparable, time-lapse velocity cross-sections formulated from disparate, discretely-acquired datasets. These practical steps aim to aid the use of the seismic refraction tomography method for the long-term monitoring of landslides prone to hydrological destabilization.

Whiteley, J. S.↗

NASA NTRS1976

A soft X-ray map of the Perseus cluster of galaxies

A 0.5-3-keV X-ray map of the Perseus cluster of galaxies is presented. The map shows a region of strong emission centered near NGC 1275 plus a highly elongated emission region which lies along the line of bright galaxies that dominates the core of the cluster. The data are compared with various models that include point and diffuse sources. One model which adequately represents the data is the superposition of a point source at NGC 1275 and an isothermal ellipsoid resulting from the bremsstrahlung emission of cluster gas. The ellipsoid has a major core radius of 20.5 arcmin and a minor core radius of 5.5 arcmin, consistent with the values obtained from galaxy counts. All acceptable models provide evidence for a compact source (less than 3 arcmin FWHM) at NGC 1275 containing about 25% of the total emission. Since the diffuse X-ray and radio components have radically different morphologies, it is unlikely that the emissions arise from a common source, as proposed in inverse-Compton models.

Cash, W.↗

NASA NTRS2013

Ensemble Data Assimilation Without Ensembles: Methodology and Application to Ocean Data Assimilation

Two methods to estimate background error covariances for data assimilation are introduced. While both share properties with the ensemble Kalman filter (EnKF), they differ from it in that they do not require the integration of multiple model trajectories. Instead, all the necessary covariance information is obtained from a single model integration. The first method is referred-to as SAFE (Space Adaptive Forecast error Estimation) because it estimates error covariances from the spatial distribution of model variables within a single state vector. It can thus be thought of as sampling an ensemble in space. The second method, named FAST (Flow Adaptive error Statistics from a Time series), constructs an ensemble sampled from a moving window along a model trajectory. The underlying assumption in these methods is that forecast errors in data assimilation are primarily phase errors in space and/or time.

Data Assimilation↗

NASA NTRS2015

Space-Based Remote Sensing of Atmospheric Aerosols: The Multi-Angle Spectro-Polarimetric Frontier

The review of optical instrumentation, forward modeling, and inverse problem solution for the polarimetric aerosol remote sensing from space is presented. The special emphasis is given to the description of current airborne and satellite imaging polarimeters and also to modern satellite aerosol retrieval algorithms based on the measurements of the Stokes vector of reflected solar light as detected on a satellite. Various underlying surface reflectance models are discussed and evaluated.

polarimetry↗

NASA NTRS2003

A Study of the Non-Thermal X-Ray Emission of Shell-Type Supernova Remnants

We present an analysis of the X-ray spectrum of the Galactic shell-type SNR G347.3-0.5 (RX 51713.7-3946). This SNR is a member of a growing class of SNRs which are dynamically young, shell-type sources that emit non-thermal X-rays from specific regions on their outer shells. By performing a joint spectral analysis of data from observations made of G347.3-0.5 using the ROSAT PSPC, the ASCA GIS and the RXTE PCA, we have fit the spectra of particular regions of this SNR (including the bright northwestern and southwestern rims, the northeast rim and the interior diffuse emission) over the approximate energy range of 0.5 through 30 keV. We find that fits to the spectra of this SNR over this energy range using the SRCUT model were superior to a simple power law model or the SRESC model. We find that the inclusion of a thermal model with the SRCUT model helps to improve the fit to the observed X-ray spectrum: this represents the first detection of thermal X-ray emission from G347.3-0.5. Thermal emission appears to be more clearly associated with the diffuse emission in the interior of the SNR than with the bright X-ray emitting rims. A weak emission feature seen near 6.4 keV in the RXTE PCA spectrum most likely originates from diffuse X-ray emission from the surrounding Galactic Ridge rather than from G347.3-0.5 itself. We have analyzed our RXTE PCA data to search for pulsations from a recently discovered radio pulsar (PSR 51713-3949) which may be associated with G347.3-0.5, and we do not detect any X-ray pulsations at the measured radio period of 392 ms. Using the best-fit parameters obtained from the SRCUT model, we estimate the maximum energy of cosmic-ray electrons accelerated by the rims of G347.3-0.5 to be 19-25 TeV (assuming a magnetic field strength of B = 10muG), consistent with the results of Ellison et al. We present a broadband (radio to gamma ray) photon energy-flux spectrum for the northwestern rim of G347.3-0.5, where we have fit the spectrum using a more sophisticated synchrotron-inverse Compton model with a variable magnetic field strength. Our fit derived from this model yields a maximum energy of only 8.8 (+4.1) (-3.4) TeV for the accelerated cosmic-ray electrons and a much greater magnetic field strength of 150 (+250) (-80). Finally, we compare the gross properties of G347.3-0.5 with other SNRs known to possess X-ray spectra dominated by non-thermal emission.

Allen, Glenn E.↗

DOE OSTI2020

Statistical Treatment of Inverse Problems Constrained by Differential Equations-based Models with Stochastic Terms

This paper introduces a statistical treatment of inverse problems constrained by models with stochastic terms. The solution of the forward problem is given by a distribution represented numerically by an ensemble of simulations. The goal is to formulate the inverse problem, in particular the objective function, to find the closest forward distribution (i.e., the output of the stochastic forward problem) that best explains the distribution of the observations in a certain metric. We use proper scoring rules, a concept employed in statistical forecast verification, namely energy, variogram, and hybrid (i.e., combination of the two) scores. We study the performance of the proposed formulation in the context of two applications: a coefficient field inversion for subsurface flow governed by an elliptic partial differential equation with a stochastic source and a parameter inversion for power grid governed by differential-algebraic equations. In both cases we show that the variogram and the hybrid scores produce better parameter inversion results than does the energy score, whereas the energy score leads to better probabilistic predictions.

97 MATHEMATICS AND COMPUTING↗