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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 1,189 records · Page 66
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NASA NTRSDate not supplied

Foundation AI Models for Science

Foundation Models (FM) are AI models that are designed to replace a task or an application specific model. These FM can be applied to many different downstream applications. These FM are trained using self supervised techniques and can be built on any type of sequence data. The use of self supervised learning removes the hurdle for developing a large labeled dataset for training. Most FM use transformer architecture utilizes the notion of self attention which allows the network to model the influence of distant data points to each other both in space and time. The FM models exhibit emergent properties that are induced from the data. FM can be an important tool for science. The scale of these models results in better performance for different downstream applications and these applications show better accuracy over models built from scratch. FM drastically reduces the cost of entry to build different downstream applications both in time and effort. FM for selected science datasets such as optical satellite data, can accelerate applications ranging from data quality monitoring, feature detection and prediction. FM can make it easier to infuse AI into scientific research by removing the training data bottleneck and increasing the use of science data.

Manil Maskey↗
DOE OSTI2025

A neural master equation framework for multiscale modeling of molecular processes: application to atomic-scale plasma processes

Plasma-surface interactions (PSI) play a crucial role in microelectronics fabrication; however, their multiscale nature and array of complex, often unknown interactions make computational modeling of PSIs extremely difficult. To this end, we propose a general neural master equation (NME) framework that uses master equations to describe the dynamics of a molecular process, wherein neural networks learned from atomistic simulations represent unknown transitions between different system states. By leveraging the physics-based structure of master equations and data-driven state transitions, the NME framework promotes generalizability and physics interpretability, and can bridge disparate length and time scales. The framework is demonstrated for multiscale modeling of Si atomic layer etching and reactive ion etching, where the learned NME-based surface kinetic models exhibit good predictive and extrapolative capabilities for predicting experimentally relevant observables as a function of process parameters. The NME-based surface kinetic models obey physical constraints, which are violated in models based on neural ordinary differential equations. The proposed NME framework for multiscale modeling of molecular processes can pave the way for the discovery of new chemistries and materials in atomic-scale plasma processes.

Chemical engineering↗
NASA NTRS1999

A Process-based, Climate-Sensitive Model to Derive Methane Emissions from Natural Wetlands: Application to 5 Wetland Sites, Sensitivity to Model Parameters and Climate

Methane emissions from natural wetlands constitutes the largest methane source at present and depends highly on the climate. In order to investigate the response of methane emissions from natural wetlands to climate variations, a 1-dimensional process-based climate-sensitive model to derive methane emissions from natural wetlands is developed. In the model the processes leading to methane emission are simulated within a 1-dimensional soil column and the three different transport mechanisms diffusion, plant-mediated transport and ebullition are modeled explicitly. The model forcing consists of daily values of soil temperature, water table and Net Primary Productivity, and at permafrost sites the thaw depth is included. The methane model is tested using observational data obtained at 5 wetland sites located in North America, Europe and Central America, representing a large variety of environmental conditions. It can be shown that in most cases seasonal variations in methane emissions can be explained by the combined effect of changes in soil temperature and the position of the water table. Our results also show that a process-based approach is needed, because there is no simple relationship between these controlling factors and methane emissions that applies to a variety of wetland sites. The sensitivity of the model to the choice of key model parameters is tested and further sensitivity tests are performed to demonstrate how methane emissions from wetlands respond to climate variations.

Walter, Bernadette P.↗
NASA NTRS1998

Characterization of Ring Wave Spectra for Natural Rain: Measurements and Model for Remote Sensing Applications

Ring waves generated by natural rains from 1 to 100 mm/hr were measured in a small tank located in a field. Time series were obtained: (a) from a wire capacitance probe that measured surface elevation, (b) from an optical gauge that measured rain rates R, (c) from an anemometer that measured wind speeds and (d) from a 13.5 GHz scatterometer (w polarization, and 30 degree incidence angle). Ring wave frequency spectra are computed from the surface elevation data for each minute of rain. All the spectra have a similar shape, with a maximum near 5 Hz, and with a more rapid decay towards higher frequencies than towards lower frequencies. A log-Gaussian spectral model provides a useful representation of these data and analysis of the model coefficients shows that the peak frequency and bandwidth are approximately constant, but the magnitude increases as R increases, Additionally, the normalized radar cross section from the scatterometer varies approximately linearly with the spectral line corresponding to the Bragg-wavelength, so together the log-Gaussian ring wave model and the Bragg scattering theory should be useful for a broad range of applications. These findings can be used to help interpret remote sensing data during rain events and to guide model development for radar scattering from rain roughened seas.

Bliven, L.↗
DOE OSTI2025

HOLISTIC CREDIBILITY ASSESSMENT OF A MACHINE LEARNING-BASED SURROGATE MODEL IN AN AERODYNAMICS APPLICATION

Elements of ASME V&V 20 credibility assessment methodology are used in tandem with credibility assessment tools from the machine learning community to assess the credibility of a deep neural network based surrogate model. This surrogate model is trained, tested, validated, and employed in the context of aerodynamic coefficient prediction for a NACA 0012 airfoil in subsonic and transonic flow. The parameter space is defined by angle of attack, Reynolds number, and Mach number.

Kirsch, Jared Roelof [Sandia National Laboratories↗
DOE OSTI2022

Goal-oriented a-posteriori estimation of model error as an aid to parameter estimation

In this work, a Bayesian model calibration framework is presented that utilizes goal-oriented a-posterior error estimates in quantities of interest (QoIs) for classes of high-fidelity models characterized by PDEs. It is shown that for a large class of computational models, it is possible to develop a computationally inexpensive procedure for calibrating parameters of high-fidelity models of physical events when the parameters of low-fidelity (surrogate) models are known with acceptable accuracy. The main ingredients in the proposed model calibration scheme are goal-oriented a-posteriori estimates of error in QoIs computed using a so-called lower fidelity model compared to those of an uncalibrated higher fidelity model. The estimates of error in QoIs are used to define likelihood functions in Bayesian inversion analysis. A standard Bayesian approach is employed to compute the posterior distribution of model parameters of high-fidelity models. As applications, parameters in a quasi-linear second-order elliptic boundary-value problem (BVP) are calibrated using a second-order linear elliptic BVP. In a second application, parameters of a tumor growth model involving nonlinear time-dependent PDEs are calibrated using a lower fidelity linear tumor growth model with known parameter values.

A-posterior estimates↗
DOE OSTI2023

Adaptive language model training for molecular design

Abstract The vast size of chemical space necessitates computational approaches to automate and accelerate the design of molecular sequences to guide experimental efforts for drug discovery. Genetic algorithms provide a useful framework to incrementally generate molecules by applying mutations to known chemical structures. Recently, masked language models have been applied to automate the mutation process by leveraging large compound libraries to learn commonly occurring chemical sequences (i.e., using tokenization) and predict rearrangements (i.e., using mask prediction). Here, we consider how language models can be adapted to improve molecule generation for different optimization tasks. We use two different generation strategies for comparison, fixed and adaptive. The fixed strategy uses a pre-trained model to generate mutations; the adaptive strategy trains the language model on each new generation of molecules selected for target properties during optimization. Our results show that the adaptive strategy allows the language model to more closely fit the distribution of molecules in the population. Therefore, for enhanced fitness optimization, we suggest the use of the fixed strategy during an initial phase followed by the use of the adaptive strategy. We demonstrate the impact of adaptive training by searching for molecules that optimize both heuristic metrics, drug-likeness and synthesizability, as well as predicted protein binding affinity from a surrogate model. Our results show that the adaptive strategy provides a significant improvement in fitness optimization compared to the fixed pre-trained model, empowering the application of language models to molecular design tasks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

University of Tennessee, Knoxville (UTK) contribution to: Deciphering the role of mixed-material deposition and temperature on lithium-coated PFCs in NSTX-U high-performance plasmas: Collaborative UIUC & UTK Proposal (Final Report)

This report describes the final product of model development to decipher the role of mixed material deposition and temperature on lithium-coated PFCs in NSTX-U. The computational modeling approach used to address these specific questions involved a pragmatic multiscale materials modeling framework, with the use of reaction-diffusion based continuum simulations, through modifications to the SDTrimSP code. This pragmatic modeling was supplemented with a few, select parametric ab-initio and molecular dynamics simulations, to investigate the effect of lithium and mixed lithium-carbon-refractory metal chemistry and surface morphology and chemistry on erosion yields and deuterium uptake, including the role of temperature and boronization. The main progress of the project was to develop the major framework and structure of the model, although validated application of the model was limited as a result of the unplanned shutdown and outage of NSTX-U.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1974

Application of the Brown-Shook model to the Kirkwood gaps and resonant asteroids

The mathematical model developed by Brown and Shook is used to explain the absence of asteroids in the Kirkwood gaps as well as the existence of some resonant asteroids with orbital periods commensurable to that of Jupiter. In addition, this model can possibly explain the biased number distributions at the commensurable positions of both resonant gaps and clusters. However, this resonant model is probably not applicable to the Saturnian ring system due to the possible cosmogonic plasma process during its formation.

Ip, W. H.↗
NASA NTRS1988

Use of LANDSAT images of vegetation cover to estimate effective hydraulic properties of soils

This work focuses on the characterization of natural, spatially variable, semivegetated landscapes using a linear, stochastic, canopy-soil reflectance model. A first application of the model was the investigation of the effects of subpixel and regional variability of scenes on the shape and structure of red-infrared scattergrams. Additionally, the model was used to investigate the inverse problem, the estimation of subpixel vegetation cover, given only the scattergrams of simulated satellite scale multispectral scenes. The major aspects of that work, including recent field investigations, are summarized.

Eagleson, Peter S.↗
NASA NTRS1986

Partial and Interaction Spline Models for the Semiparametric Estimation of Functions of Several Variables

A partial spline model is a model for a response as a function of several variables, which is the sum of a smooth function of several variables and a parametric function of the same plus possibly some other variables. Partial spline models in one and several variables, with direct and indirect data, with Gaussian errors and as an extension of GLIM to partially penalized GLIM models are described. Application to the modeling of change of regime in several variables is described. Interaction splines are introduced and described and their potential use for modeling non-linear interactions between variables by semiparametric methods is noted. Reference is made to recent work in efficient computational methods.

Wahba, Grace↗
NASA NTRS1998

Context in Models of Human-Machine Systems

All human-machine systems models represent context. This paper proposes a theory of context through which models may be usefully related and integrated for design. The paper presents examples of context representation in various models, describes an application to developing models for the Crew Activity Tracking System (CATS), and advances context as a foundation for integrated design of complex dynamic systems.

Callantine, Todd J.↗
DOE OSTI2018

Dynamic Adaptable Asynchronous Progress Model for MPI RMA Multiphase Applications

Casper is a process-based asynchronous progress model for MPI one-sided communication on multi-and many-core architectures. The one-sided communication is not truly one-sided in most MPI implementations: the target process still relies on software progress to complete incoming operations. Casper allows the user to specify an arbitrary number of cores dedicated to background ghost processes and transparently redirects the RMA operations to ghost processes by utilizing the PMPI redirection and MPI-3 shared-memory technologies. Although Casper benefits applications that suffer from lack of asynchronous progress, the operation redirection design might not support complex multiphase applications effectively, which often involve dynamically changing communication density and computing workloads. In this paper, we present an adaptive mechanism in Casper to address the limitation of static asynchronous progress in multiphase applications. For this we exploit two adaptive strategies, a user-guided strategy and a fully transparent and automatic strategy based on self-profiling and prediction, to dynamically reconfigure the asynchronous progress in Casper according to real-time performance characteristics during multiphase execution. We evaluate the adaptive approaches in both microbenchmarks and a real quantum chemistry application suite, NWChem, on the Cray XC30 supercomputer and an Intel Omni-Path cluster.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2014

The Goddard Cumulus Ensemble Model (GCE): Improvements and Applications for Studying Precipitation Processes

Convection is the primary transport process in the Earth's atmosphere. About two-thirds of the Earth's rainfall and severe floods derive from convection. In addition, two-thirds of the global rain falls in the tropics, while the associated latent heat release accounts for three-fourths of the total heat energy for the Earth's atmosphere. Cloud-resolving models (CRMs) have been used to improve our understanding of cloud and precipitation processes and phenomena from micro-scale to cloud-scale and mesoscale as well as their interactions with radiation and surface processes. CRMs use sophisticated and realistic representations of cloud microphysical processes and can reasonably well resolve the time evolution, structure, and life cycles of clouds and cloud systems. CRMs also allow for explicit interaction between clouds, outgoing longwave (cooling) and incoming solar (heating) radiation, and ocean and land surface processes. Observations are required to initialize CRMs and to validate their results. The Goddard Cumulus Ensemble model (GCE) has been developed and improved at NASA/Goddard Space Flight Center over the past three decades. It is amulti-dimensional non-hydrostatic CRM that can simulate clouds and cloud systems in different environments. Early improvements and testing were presented in Tao and Simpson (1993) and Tao et al. (2003a). A review on the application of the GCE to the understanding of precipitation processes can be found in Simpson and Tao (1993) and Tao (2003). In this paper, recent model improvements (microphysics, radiation and land surface processes) are described along with their impact and performance on cloud and precipitation events in different geographic locations via comparisons with observations. In addition, recent advanced applications of the GCE are presented that include understanding the physical processes responsible for diurnal variation, examining the impact of aerosols (cloud condensation nuclei or CCN and ice nuclei or IN) on precipitation processes, utilizing a satellite simulator to improve the microphysics, providing better simulations for satellite-derived latent heating retrieval, and coupling with a general circulation model to improve the representation of precipitation processes.

GCE↗
DOE OSTI2018

The Variable Infiltration Capacity model version 5 (VIC-5): infrastructure improvements for new applications and reproducibility

The Variable Infiltration Capacity (VIC) model is a macroscale semi-distributed hydrologic model. VIC development began in the early 1990s and the model has since been used extensively for basin- to global-scale applications that include hydrologic dataset construction, trend analysis of hydrologic fluxes and states, data evaluation and assimilation, forecasting, coupled climate modeling, and climate change impact assessment. Ongoing operational applications of the VIC model include the University of Washington's drought monitoring and forecasting systems and NASA's Land Data Assimilation System. This paper documents the development of VIC version 5 (VIC-5), which includes a major reconfiguration of the legacy VIC source code to support a wider range of modern hydrologic modeling applications. The VIC source code has been moved to a public GitHub repository to encourage participation by the broader user and developer communities. The reconfiguration has separated the core physics of the model from the driver source code, whereby the latter is responsible for memory allocation, preprocessing and post-processing, and input–output (I–O). VIC-5 includes four drivers that use the same core physics modules, but which allow for different methods for accessing this core to enable different model applications. Finally, VIC-5 is distributed with robust test infrastructure, components of which routinely run during development using cloud-hosted continuous integration. The work described here provides an example to the model development community for extending the life of a legacy model that is being used extensively. The development and release of VIC-5 represents a significant step forward for the VIC user community in terms of support for existing and new model applications, reproducibility, and scientific robustness.

42 ENGINEERING↗
NASA NTRS2000

Regional Scale/Regional Climate Model Development and Its Applications at Goddard

A Regional Land-Atmosphere Climate Simulation System (RELACS) is being developed and implemented at NASA Goddard Space Flight Center. One of the major goals of RELACS is to use a regional scale model (Penn State/NCAR MM5) with improved physical processes and in particular land-related processes, to understand the role of the land surface and its interaction with convection and radiation as well as the water/energy cycles in the Indo-China/South China Sea (SCS)/China, N. America and S. America region.

Tao, W.-K.↗