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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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At least 19 records

Data Imbalance, Uncertainty Quantification, and Transfer Learning in Data‐Driven Parameterizations: Lessons From the Emulation of Gravity Wave Momentum Transport in WACCM

Abstract Neural networks (NNs) are increasingly used for data‐driven subgrid‐scale parameterizations in weather and climate models. While NNs are powerful tools for learning complex non‐linear relationships from data, there are several challenges in using them for parameterizations. Three of these challenges are (a) data imbalance related to learning rare, often large‐amplitude, samples; (b) uncertainty quantification (UQ) of the predictions to provide an accuracy indicator; and (c) generalization to other climates, for example, those with different radiative forcings. Here, we examine the performance of methods for addressing these challenges using NN‐based emulators of the Whole Atmosphere Community Climate Model (WACCM) physics‐based gravity wave (GW) parameterizations as a test case. WACCM has complex, state‐of‐the‐art parameterizations for orography‐, convection‐, and front‐driven GWs. Convection‐ and orography‐driven GWs have significant data imbalance due to the absence of convection or orography in most grid points. We address data imbalance using resampling and/or weighted loss functions, enabling the successful emulation of parameterizations for all three sources. We demonstrate that three UQ methods (Bayesian NNs, variational auto‐encoders, and dropouts) provide ensemble spreads that correspond to accuracy during testing, offering criteria for identifying when an NN gives inaccurate predictions. Finally, we show that the accuracy of these NNs decreases for a warmer climate (4 × CO 2 ). However, their performance is significantly improved by applying transfer learning, for example, re‐training only one layer using ∼1% new data from the warmer climate. The findings of this study offer insights for developing reliable and generalizable data‐driven parameterizations for various processes, including (but not limited to) GWs.

54 ENVIRONMENTAL SCIENCES↗

Data Automata in Scala

The field of runtime verification has during the last decade seen a multitude of systems for monitoring event sequences (traces) emitted by a running system. The objective is to ensure correctness of a system by checking its execution traces against formal specifications representing requirements. A special challenge is data parameterized events, where monitors have to keep track of the combination of control states as well as data constraints, relating events and the data they carry across time points. This poses a challenge wrt. efficiency of monitors, as well as expressiveness of logics. Data automata is a form of automata where states are parameterized with data, supporting monitoring of data parameterized events. We describe the full details of a very simple API in the Scala programming language, an internal DSL (Domain-Specific Language), implementing data automata. The small implementation suggests a design pattern. Data automata allow transition conditions to refer to other states than the source state, and allow target states of transitions to be inlined, offering a temporal logic flavored notation. An embedding of a logic in a high-level language like Scala in addition allows monitors to be programmed using all of Scala's language constructs, offering the full flexibility of a programming language. The framework is demonstrated on an XML processing scenario previously addressed in related work.

runtime verification↗

Functional-type modeling approach and data-driven parameterization of methane emissions in wetlands (Final Technical Science Report)

Our goals are to improve understanding and quantitative representation of the multiple processes that affect methane emissions at a high (patch level, vertically detailed) spatial resolution, and translate this understanding to improved modeling capability of coastal wetland fluxes using the E3SM Land Model (ELM v1) wetland CH4 biogeochemistry module. We propose an experimental approach to identify and parameterize uncertainties in ELM. Understanding of methane emissions can be improved along three conceptual axes: (i) horizontal (ecohydrological patch resolution), (ii) vertical (through the depth of the soil column), and (iii) process level (e.g., resolving microbial pathways, vegetation specific transport pathways). Along each of the three axes, we will characterize, quantify, and model, the key ecological, hydrological, and meteorological controls of methane (CH4) flux heterogeneity in four model coastal wetlands.

54 ENVIRONMENTAL SCIENCES↗

Data for KETCHUP: Parameterizing of Large-Scale Kinetic Models Using Multiple Datasets with Different Reference States

Repository for Kinetic Estimation Tool Capturing Heterogeneous Datasets Using Pyomo (KETCHUP), a flexible parameter estimation tool that leverages a primal-dual interior-point algorithm to solve a nonlinear programming (NLP) problem that identifies a set of parameters capable of recapitulating the steady-state fluxes and concentrations in wild-type and perturbed metabolic networks. KETCHUP can use K-FIT [2] input files. Example K-FIT input files are located in the K-FIT repository at https://github.com/maranasgroup/K-FIT.

Metabolomics↗

Using PyBioNetFit to leverage qualitative and quantitative data in biological model parameterization and uncertainty quantification

Data generated in studies of cellular regulatory systems are often qualitative. For example, measurements of signaling readouts in the presence and absence of mutations may reveal a rank ordering of responses across conditions but not the precise extents of mutation-induced differences. Qualitative data are often ignored by mathematical modelers or are considered in an ad hoc manner, as in the study of Kocieniewski and Lipniacki (2013) [Phys Biol 10: 035006], which was focused on the roles of MEK isoforms in ERK activation. In this earlier study, model parameter values were tuned manually to obtain consistency with a combination of qualitative and quantitative data. This approach is not reproducible, nor does it provide insights into parametric or prediction uncertainties. Here, starting from the same data and the same ordinary differential equation (ODE) model structure, we generate formalized statements of qualitative observations, making these observations more reusable, and we improve the model parameterization procedure by applying a systematic and automated approach enabled by the software package PyBioNetFit. We also demonstrate uncertainty quantification (UQ), which was absent in the original study. Our results show that PyBioNetFit enables qualitative data to be leveraged, together with quantitative data, in parameterization of systems biology models and facilitates UQ. These capabilities are important for reliable estimation of model parameters and model analyses in studies of cellular regulatory systems and reproducibility.

59 BASIC BIOLOGICAL SCIENCES↗

Concurrent Runtime Verification of Data Rich Events

This paper presents the open source runtime verification tool MESA (MEssage-based System Analysis), implemented in Scala, which supports concurrent monitors using the Actor model. Furthermore, the tool supports indexing (slicing) on the data values occurring in data-carrying events, for each individual monitor. The tool is generic in the sense that any monitoring system can be used for creating monitors. In this paper, we use the internal Scala DSL Daut for programming such in data parameterized state machines and temporal logic. To illustrate MESA/Daut, we present a case study that monitors flights from live U.S. airspace data streams, verifying that they conform to planned routes. With base in the case study, we then perform an extensive empirical study of the potential benefits from monitoring slices of a single property in concurrently executing actors. Due to the overhead of scheduling “small” actors (one for each slice or a small number of slices), it is not obvious that concurrent execution of such is beneficial. However, as a main result, we demonstrate that concurrent monitoring of slices to handle data-carrying events can provide considerable speed gains.

finite state machines↗

Actor-based Runtime Verification with MESA

This work presents a runtime verification approach implemented in the tool MESA (MEssage-based System Analysis) which allows for using concurrent monitors to check for properties specified in data parameterized temporal logic and state machines. The tool is implemented as an internal Scala DSL. We employ the actor programming model to implement MESA where monitors are captured by concurrent actors that communicate via messaging. The paper presents a case study in which MESA is used to effectively monitor a large number of flights from live US airspace data streams. We also perform an empirical study by conducting experiments using monitoring systems with different numbers of concurrent monitors and different layers of indexing on the data contained in events. The paper describes the experiments, evaluates the results, and discusses challenges faced during the study. The evaluation shows the value of combining concurrency with indexing to handle data rich events.

runtime verification↗

Actor-based Runtime Verification with MESA

This work presents a runtime verification approach implemented in the tool MESA (MEssage-based System Analysis) which allows for using concurrent monitors to check for properties specified in data parameterized temporal logic and state machines. The tool is implemented as an internal Scala DSL. We employ the actor programming model to implement MESA where monitors are captured by concurrent actors that communicate via messaging. The paper presents a case study in which MESA is used to effectively monitor a large number of flights from live US airspace data streams. We also perform an empirical study by conducting experiments using monitoring systems with different num- bers of concurrent monitors and different layers of indexing on the data contained in events. The paper describes the experiments, evaluates the results, and discusses challenges faced during the study. The evaluation shows the value of combining concurrency with indexing to handle data rich events.

Mehlitz, Peter↗

A parameterization for longwave surface radiation from sun-synchronous satellite data

A parameterization is presented for computing downward, upward, and net longwave radiation at the earth's surface using data from NOAA sun-synchronous satellites. The parameterization is applied to satellite soundings for April, 1982 over a large region of the tropical Pacific Ocean. Sensitivity studies were used to estimate the random and systematic errors in computed fluxes due to probable errors in TOVS-derived parameters. It is suggested that large biases in the results due to errors in TOVS-derived parameters may be corrected with data from the International Satellite Cloud Climatology Project.

Gupta, Shashi K.↗

The particle background of the Rosat PSPC

In order to permit quantitative studies of the diffuse cosmic X-ray background and of extended X-ray sources, the particle induced background of the Roentgen Satellite, Rosat, Position Sensitive Proportional Counter (PSPC) is parameterized. Data collected during 210,000 s of PSPC operation have been analyzed and the temporal, spectral, and spatial distributions investigated. About 77 percent of the residual events originate within the detector while the remainder enter through the counter window. During typical conditions, the count rate of the residual events is well correlated with the Master Veto (MV) count rate. The spectrum of these events is well described by a flat component plus a soft power law and an Al K-alpha line at 1.5 keV. Also during typical conditions, the ratio between the power law and flat components remains constant to +/- 4 while the relative Al K-alpha contribution increases with increasing MV count rate. The distribution of the counts over the field of view is uniform except for a slight radial dependence and shadowing caused by blockage of the externally produced component by the window support structure.

Snowden, S. L.↗

adwTools Developed: New Bulk Alloy and Surface Analysis Software for the Alloy Design Workbench

A suite of atomistic modeling software, called the Alloy Design Workbench, has been developed by the Computational Materials Group at the NASA Glenn Research Center and the Ohio Aerospace Institute (OAI). The main goal of this software is to guide and augment experimental materials research and development efforts by creating powerful, yet intuitive, software that combines a graphical user interface with an operating code suitable for real-time atomistic simulations of multicomponent alloy systems. Targeted for experimentalists, the interface is straightforward and requires minimum knowledge of the underlying theory, allowing researchers to focus on the scientific aspects of the work. The centerpiece of the Alloy Design Workbench suite is the adwTools module, which concentrates on the atomistic analysis of surfaces and bulk alloys containing an arbitrary number of elements. An additional module, adwParams, handles ab initio input for the parameterization used in adwTools. Future modules planned for the suite include adwSeg, which will provide numerical predictions for segregation profiles to alloy surfaces and interfaces, and adwReport, which will serve as a window into the database, providing public access to the parameterization data and a repository where users can submit their own findings from the rest of the suite. The entire suite is designed to run on desktop-scale computers. The adwTools module incorporates a custom OAI/Glenn-developed Fortran code based on the BFS (Bozzolo- Ferrante-Smith) method for alloys, ref. 1). The heart of the suite, this code is used to calculate the energetics of different compositions and configurations of atoms.

Bozzolo, Guillermo↗

TraceContract

TraceContract is an API (Application Programming Interface) for trace analysis. A trace is a sequence of events, and can, for example, be generated by a running program, instrumented appropriately to generate events. An event can be any data object. An example of a trace is a log file containing events that a programmer has found important to record during a program execution. Trace - Contract takes as input such a trace together with a specification formulated using the API and reports on any violations of the specification, potentially calling code (reactions) to be executed when violations are detected. The software is developed as an internal DSL (Domain Specific Language) in the Scala programming language. Scala is a relatively new programming language that is specifically convenient for defining such internal DSLs due to a number of language characteristics. This includes Scala s elegant combination of object-oriented and functional programming, a succinct notation, and an advanced type system. The DSL offers a combination of data-parameterized state machines and temporal logic, which is novel. As an extension of Scala, it is a very expressive and convenient log file analysis framework.

Kavelund, Klaus↗

TraceContract: A Scala DSL for Trace Analysis

In this paper we describe TRACECONTRACT, an API for trace analysis, implemented in the SCALA programming language. We argue that for certain forms of trace analysis the best weapon is a high level programming language augmented with constructs for temporal reasoning. A trace is a sequence of events, which may for example be generated by a running program, instrumented appropriately to generate events. The API supports writing properties in a notation that combines an advanced form of data parameterized state machines with temporal logic. The implementation utilizes SCALA's support for defining internal Domain Specific Languages (DSLs). Furthermore SCALA's combination of object oriented and functional programming features, including partial functions and pattern matching, makes it an ideal host language for such an API.

log file analysis↗

IUE data reduction - The parameterization of the motion of the IUE reseau grids and spectral formats as a function of time and temperature

Improvements are made on IUE data reduction using corrected reseau positions and dispersion constants for temperature variations and secular effects. Models describing the motion of the high dispersion spectral format as a function of THDA alone reduce the scatter in the predicted position of a given wavelength, and scatter is further reduced when a linear dependence on time is also allowed. A correction technique is presented for early data which reduces errors in wavelength assignments from over 30 km/s to less than 3 km/s in high dispersion. The reseau temperature correction helps locate the minimum background signal, centered between the echelle orders. The residual uncertainty of 2 km/s for SWP and 2.7 km/s for LWR makes the wavelength accuracy of time and temperature corrected IUE spectra comparable to that of temperature corrected data from the Copernicus satellite.

Thompson, R. W.↗

The effect of physical parameterizations and initial data on the numerical prediction of the President's Day cyclone

Results are presented from a series of forecast experiments which were conducted to assess the importance of large-scale dynamical processes, diabatic heating, and initial data to the prediction of the President's Day cyclone. The synoptic situation and NMC model forecasts for this case are summarized, and the analysis/forecast system and experiments are described. The GLAS Model forecast from the GLAS analysis at 0000 GMT 18 February is found to have correctly predicted intense coastal cyclogenesis and heavy precipitation. A forecast with surface heat and moisture fluxes eliminated failed to predict any cyclogenesis while a similar forecast with only the surface moisture flux excluded showed weak development. Diabatic heating resulting from oceanic fluxes significantly contributed to the generation of low-level cyclonic vorticity and the intensification and slow rate of movement of an upper level ridge over the western Atlantic.

Atlas, R.↗

Semiprognostic tests of the Arakawa-Schubert cumulus parameterization using simulated data

Semiprognostic tests are performed against data simulated by a cumulus ensemble model to evaluate the Arakawa-Schubert (A-S) cumulus parametrization. It is found that the A-S cumulus parametrization is generally valid despite the existence of mesoscale organization in cumulus convection. The nondiagnostic and nondeterministic aspects of the A-S cumulus parametrization are examined by testing the sensitivity of the parametrization to the horizontal grid resolution. It is also shown that the inclusion of convective-scale downdrafts improves the results of semiprognostic tests.

Xu, Kuan-Man↗

High Pressure/Temperature Metal Silicate Partitioning of Tungsten

The behavior of chemical elements during metal/silicate segregation and their resulting distribution in Earth's mantle and core provide insight into core formation processes. Experimental determination of partition coefficients allows calculations of element distributions that can be compared to accepted values of element abundances in the silicate (mantle) and metallic (core) portions of the Earth. Tungsten (W) is a moderately siderophile element and thus preferentially partitions into metal versus silicate under many planetary conditions. The partitioning behavior has been shown to vary with temperature, silicate composition, oxygen fugacity, and pressure. Most of the previous work on W partitioning has been conducted at 1-bar conditions or at relatively low pressures, i.e. <10 GPa, and in two cases at or near 20 GPa. According to those data, the stronger influences on the distribution coefficient of W are temperature, composition, and oxygen fugacity with a relatively slight influence in pressure. Predictions based on extrapolation of existing data and parameterizations suggest an increased pressured dependence on metal/ silicate partitioning of W at higher pressures 5. However, the dependence on pressure is not as well constrained as T, fO2, and silicate composition. This poses a problem because proposed equilibration pressures for core formation range from 27 to 50 GPa, falling well outside the experimental range, therefore requiring exptrapolation of a parametereized model. Higher pressure data are needed to improve our understanding of W partitioning at these more extreme conditions.

Shofner, G. A.↗

Evaluation of a New Cloud Droplet Activation Parameterization wtih in Situ Data from CRYSTAL-FACE and CSTRIPE

The accuracy of the 2003 prognostic, physically based aerosol activation parameterization of A. Nenes and J. H. Seinfeld (NS) with modification introduced by C. Fountoukis and A. Nenes in 2005 (modified NS) is evaluated against extensive microphysical data sets collected on board the Center for Interdisciplinary Remotely Piloted Aircraft Studies (CIRPAS) Twin Otter aircraft for cumuliform and stratiform clouds of marine and continental origin. The cumuliform cloud data were collected during NASA's Cirrus Regional Study of Tropical Anvils and Cirrus Layers-Florida Area Cirrus Experiment (CRYSTAL-FACE, Key West, Florida, July 2002), while the stratiform cloud data were gathered during Coastal Stratocumulus Imposed Perturbation Experiment (CSTRIPE, Monterey, California, July 2003). In situ data sets of aerosol size distribution, chemical composition, and updraft velocities are used as input for the NS parameterization, and the evaluation is carried out by comparing predicted cloud droplet number concentrations (CDNC) with observations. This is the first known study in which a prognostic cloud droplet activation parameterization has been evaluated against a wide range of observations. On average, predicted droplet concentration in adiabatic regions is within -20% of observations at the base of cumuliform clouds and -30% of observations at different altitudes throughout the stratiform clouds, all within experimental uncertainty. Furthermore, CDNC is well parameterized using either a single mean updraft velocity w or by weighting droplet nucleation rates with a Gaussian probability density function of w. This study suggests that for nonprecipitating warm clouds of variable microphysics, aerosol composition, and size distribution the modified NS parameterization can accurately predict cloud droplet activation and can be successfully implemented for describing the aerosol activation process in global climate models.

Meskhidze, Nicholas↗