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NASA NTRS1987

Flexible system model reduction and control system design based upon actuator and sensor influence functions

A model reduction technique based on aggregation with respect to sensor and actuator influence functions rather than modes is presented for large systems of coupled second-order differential equations. Perturbation expressions which can predict the effects of spillover on both the reduced-order plant model and the neglected plant model are derived. For the special case of collocated actuators and sensors, these expressions lead to the derivation of constraints on the controller gains that are, given the validity of the perturbation technique, sufficient to guarantee the stability of the closed-loop system. A case study demonstrates the derivation of stabilizing controllers based on the present technique. The use of control and observation synthesis in modifying the dimension of the reduced-order plant model is also discussed. A numerical example is provided for illustration.

Yam, Yeung↗

DOE OSTI2023

A machine learning approach targeting parameter estimation for plant functional type coexistence modeling using ELM-FATES (v2.0)

Tropical forest dynamics play a crucial role in the global carbon, water, and energy cycles. However, realistically simulating the dynamics of competition and coexistence between different plant functional types (PFTs) in tropical forests remains a significant challenge. This study aims to improve the modeling of PFT coexistence in the Functionally Assembled Terrestrial Ecosystem Simulator (FATES), a vegetation demography model implemented in the Energy Exascale Earth System Model (E3SM) land model (ELM), ELM-FATES. Specifically, we explore (1) whether plant trait relationships established from field measurements can constrain ELM-FATES simulations and (2) whether machine learning (ML)-based surrogate models can emulate the complex ELM-FATES model and optimize parameter selections to improve PFT coexistence modeling. We conducted three ensembles of ELM-FATES experiments at a tropical forest site near Manaus, Brazil. By comparing the ensemble experiments without (Exp-CTR) and with (Exp-OBS) consideration of observed trait relationships, we found that accounting for these relationships slightly improves the simulations of water, energy, and carbon variables when compared to observations but degrades the simulation of PFT coexistence. Using ML-based surrogate models trained on Exp-CTR, we optimized the trait parameters in ELM-FATES and conducted another ensemble of experiments (Exp-ML) with these optimized parameters. The proportion of PFT coexistence experiments significantly increased from 21 % in Exp-CTR to 73 % in Exp-ML. After filtering the experiments that allow for PFT coexistence to agree with observations (within 15 % tolerance), 33 % of the Exp-ML experiments were retained, which is a significant improvement compared to the 1.4 % in Exp-CTR. Exp-ML also accurately reproduces the annual means and seasonal variations in water, energy, and carbon fluxes and the field inventory of aboveground biomass. This study represents a reproducible method that utilizes machine learning to identify parameter values that improve model fidelity against observations and PFT coexistence in vegetation demography models for diverse ecosystems. Our study also suggests the need for new mechanisms to enhance the robust simulation of coexisting plants in ELM-FATES and has significant implications for modeling the response and feedbacks of ecosystem dynamics to climate change.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1993

Nonlinear aerodynamic modeling using multivariate orthogonal functions

A technique was developed for global modeling of nonlinear aerodynamic coefficients using multivariate orthogonal functions based on the data. Each orthogonal function retained in the model was decomposed into an expansion of ordinary polynomials in the independent variables, so that the final model could be interpreted as selectively retained terms from a multivariable power series expansion. A predicted squared-error metric was used to determine the orthogonal functions to be retained in the model; analytical derivatives were easily computed. The approach was demonstrated on the Z-body axis aerodynamic force coefficient (Cz) wind tunnel data for an F-18 research vehicle which came from a tabular wind tunnel and covered the entire subsonic flight envelope. For a realistic case, the analytical model predicted experimental values of Cz very well. The modeling technique is shown to be capable of generating a compact, global analytical representation of nonlinear aerodynamics. The polynomial model has good predictive capability, global validity, and analytical differentiability.

Morelli, Eugene A.↗

NASA NTRS1967

Modeling with Liapunov functions.

Behavior of high-order linear control systems analyzed using liapunov second method, by finding low-order model with closely approximate response behavior of high order linear control systems analyzed, using Liapunov second method, by finding low order model with closely approximate response

LIAPUNOV FUNCTION↗

DOE OSTI2023

Bridging Time-series Image Phenotyping and Functional–Structural Plant Modeling to Predict Adventitious Root System Architecture

Root system architecture (RSA) is an important measure of how plants navigate and interact with the soil environment. However, current methods in studying RSA must make tradeoffs between precision of data and proximity to natural conditions, with root growth in germination papers providing accessibility and high data resolution. Functional–structural plant models (FSPMs) can overcome this tradeoff, though parameterization and evaluation of FSPMs are traditionally based in manual measurements and visual comparison. Here, we applied a germination paper system to study the adventitious RSA and root phenology of Populus trichocarpa stem cuttings using time-series image-based phenotyping augmented by FSPM. We found a significant correlation between timing of root initiation and thermal time at cutting collection (P value = 0.0061, R 2 = 0.875), but little correlation with RSA. We also present a use of RhizoVision [1] for automatically extracting FSPM parameters from time series images and evaluating FSPM simulations. A high accuracy of the parameterization was achieved in predicting 2D growth with a sensitivity rate of 83.5%. This accuracy was lost when predicting 3D growth with sensitivity rates of 38.5% to 48.7%, while overall accuracy varied with phenotyping methods. Despite this loss in accuracy, the new method is amenable to high throughput FSPM parameterization and bridges the gap between advances in time-series phenotyping and FSPMs.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2023

An Interface Specification for Urban Air Mobility Performance Models to Support Air Traffic Management Research

Performance modeling of Urban Air Mobility vehicles in support of Air Traffic Management research poses new challenges. These aircraft often rely on a combination of fixed-wing and rotorcraft performance capabilities to enable a new and still-evolving concept of high-volume operations in densely populated areas. These characteristics lead to variability in performance model format and functionality, complicating model development and leading to difficulties for users integrating the models into their applications. This paper describes an interface specification for performance models that is intended to help address this issue. The interface aims to support the core functionality of performance models while also providing the necessary flexibility to both model developers and users. The specification describes the required model documentation, required inputs to the model, and required outputs from the model in general terms that are adaptable to most programming languages. The utilization of an appropriate interface specification will support the development of an Urban Air Mobility performance model database and help to improve interoperability of these models for a broad array of user applications.

Trajectory Prediction↗

NASA NTRS2023

An Interface Specification for Urban Air Mobility Performance Models to Support Air Traffic Management Research

Trajectory Prediction↗

NASA NTRS2001

Locating Anomalies in Complex Data Sets Using Visualization and Simulation

The research goals are to create a simulation framework that can accept any combination of models written at the gate or behavioral level. The framework provides the ability to fault simulate and create scenarios of experiments using concurrent simulation. In order to meet these goals we have had to fulfill the following requirements. The ability to accept models written in VHDL, Verilog or the C languages. The ability to propagate faults through any model type. The ability to create experiment scenarios efficiently without generating every possible combination of variables. The ability to accept adversity of fault models beyond the single stuck-at model. Major development has been done to develop a parser that can accept models written in various languages. This work has generated considerable attention from other universities and industry for its flexibility and usefulness. The parser uses LEXX and YACC to parse Verilog and C. We have also utilized our industrial partnership with Alternative System's Inc. to import vhdl into our simulator. For multilevel simulation, we needed to modify the simulator architecture to accept models that contained multiple outputs. This enabled us to accept behavioral components. The next major accomplishment was the addition of "functional fault models". Functional fault models change the behavior of a gate or model. For example, a bridging fault can make an OR gate behave like an AND gate. This has applications beyond fault simulation. This modeling flexibility will make the simulator more useful for doing verification and model comparison. For instance, two or more versions of an ALU can be comparatively simulated in a single execution. The results will show where and how the models differed so that the performance and correctness of the models may be evaluated. A considerable amount of time has been dedicated to validating the simulator performance on larger models provided by industry and other universities.

Panetta, Karen↗

NASA NTRS1983

Large space structure model reduction and control system design based upon actuator and sensor influence functions

A model reduction procedure based on aggregation with respect to sensor and actuator influences rather than modes is presented for large systems of coupled second-order differential equations. Perturbation expressions which can predict the effects of spillover on both the aggregated and residual states are derived. These expressions lead to the development of control system design constraints which are sufficient to guarantee, to within the validity of the perturbations, that the residual states are not destabilized by control systems designed from the reduced model. A numerical example is provided to illustrate the application of the aggregation and control system design method.

Yam, Y.↗

DOE OSTI2023

Evaluation of an Image-Derived Input Function for Kinetic Modeling of Nicotinic Acetylcholine Receptor-Binding PET Ligands in Mice

Positron emission tomography (PET) radioligands that bind with high-affinity to α4β2-type nicotinic receptors (α4β2Rs) allow for in vivo investigations of the mechanisms underlying nicotine addiction and smoking cessation. Here, we investigate the use of an image-derived arterial input function and the cerebellum for kinetic analysis of radioligand binding in mice. Two radioligands were explored: 2-[ 18 F]FA85380 (2-FA), displaying similar pKa and binding affinity to the smoking cessation drug varenicline (Chantix), and [ 18 F]Nifene, displaying similar pKa and binding affinity to nicotine. Time–activity curves of the left ventricle of the heart displayed similar distribution across wild type mice, mice lacking the β2-subunit for ligand binding, and acute nicotine-treated mice, whereas reference tissue binding displayed high variation between groups. Binding potential estimated from a two-tissue compartment model fit of the data with the image-derived input function were higher than estimates from reference tissue-based estimations. Rate constants of radioligand dissociation were very slow for 2-FA and very fast for Nifene. We conclude that using an image-derived input function for kinetic modeling of nicotinic PET ligands provides suitable results compared to reference tissue-based methods and that the chemical properties of 2-FA and Nifene are suitable to study receptor response to nicotine addiction and smoking cessation therapies.

2-FA85380↗

NASA NTRS1996

The Determination of the Large-Scale Circulation of the Pacific Ocean from Satellite Altimetry using Model Green's Functions

A Green's function method for obtaining an estimate of the ocean circulation using both a general circulation model and altimetric data is demonstrated. The fundamental assumption is that the model is so accurate that the differences between the observations and the model-estimated fields obey a linear dynamics. In the present case, the calculations are demonstrated for model/data differences occurring on very a large scale, where the linearization hypothesis appears to be a good one. A semi-automatic linearization of the Bryan/Cox general circulation model is effected by calculating the model response to a series of isolated (in both space and time) geostrophically balanced vortices. These resulting impulse responses or 'Green's functions' then provide the kernels for a linear inverse problem. The method is first demonstrated with a set of 'twin experiments' and then with real data spanning the entire model domain and a year of TOPEX/POSEIDON observations. Our present focus is on the estimate of the time-mean and annual cycle of the model. Residuals of the inversion/assimilation are largest in the western tropical Pacific, and are believed to reflect primarily geoid error. Vertical resolution diminishes with depth with 1 year of data. The model mean is modified such that the subtropical gyre is weakened by about 1 cm/s and the center of the gyre shifted southward by about 10 deg. Corrections to the flow field at the annual cycle suggest that the dynamical response is weak except in the tropics, where the estimated seasonal cycle of the low-latitude current system is of the order of 2 cm/s. The underestimation of observed fluctuations can be related to the inversion on the coarse spatial grid, which does not permit full resolution of the tropical physics. The methodology is easily extended to higher resolution, to use of spatially correlated errors, and to other data types.

Stammer, Detlef↗

DOE OSTI2025

Integrated Hourly Meteorological Database of 20 Meteorological Stations (1981-2022) for Watershed Function SFA Hydrological Modeling

This dataset contains (a) a script “R_met_integrated_for_modeling.R”, and (b) associated input CSV files: 3 CSV files per location to create a 5-variable integrated meteorological dataset file (air temperature, precipitation, wind speed, relative humidity, and solar radiation) for 19 meteorological stations and 1 location within Trail Creek from the modeling team within the East River Community Observatory as part of the Watershed Function Scientific Focus Area (SFA). As meteorological forcings varied across the watershed, a high-frequency database is needed to ensure consistency in the data analysis and modeling. We evaluated several data sources, including gridded meteorological products and field data from meteorological stations. We determined that our modeling efforts required multiple data sources to meet all their needs. As output, this dataset contains (c) a single CSV data file (*_1981-2022.csv) for each location (20 CSV output files total) containing hourly time series data for 1981 to 2022 and (d) five PNG files of time series and density plots for each variable per location (100 PNG files). Detailed location metadata is contained within the Integrated_Met_Database_Locations.csv file for each point location included within this dataset, obtained from Varadharajan et al., 2023 doi:10.15485/1660962. This dataset also includes (e) a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and (f) a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. Review the (g) ReadMe_Integrated_Met_Database.pdf file for additional details on the script, methods, and structure of the dataset.The script integrates Northwest Alliance for Computational Science and Engineering’s PRISM gridded data product, National Oceanic and Atmospheric Administration’s NCEP-NCAR Reanalysis 1 gridded data product (through the `RCNEP` R package, Kemp et al., doi:10.32614/CRAN.package.RNCEP), and analytical-based calculations. Further, this script downscales the input data into hourly frequency, which is necessary for the modeling efforts.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1994

Modeling the two-point correlation of the vector stream function

A new model for the two-point vector stream function correlation has been developed using tensor invariant arguments and evaluated by the comparison of model predictions with DNS data for incompressible homogeneous turbulent shear flow. This two-point vector stream function model correlation can then be used to calculate the two-point velocity correlation function and other quantities useful in turbulence modeling. The model assumes that the two-point vector stream function correlation can be written in terms of the separation vector and a new tensor function that depends only on the magnitude of the separation vector. The model has a single free model coefficient, which has been chosen by comparison with the DNS data. The relative error of the model predictions of the two-point vector stream function correlation is only a few percent for a broad range of the model coefficient. Predictions of the derivatives of this correlation, which are of interest in turbulence modeling, may not be this accurate.

Oberlack, M.↗

DOE OSTI2025

Creation of an Fe 3 P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations

The mineral schreibersite, e.g., Fe 3 P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally require quantum simulation approaches, which can be too computationally cumbersome to study sufficient time and length scales for this process. In this regard, we have created a computationally efficient semiempirical quantum density functional tight binding (DFTB) model for iron and phosphorus-containing materials by adopting an existing semiautomated workflow that represents many-body interactions by linear combinations of Chebyshev polynomials. Here, we have utilized a relatively small training set to optimize a DFTB model that is accurate for schreibersite physical and chemical properties, including its bulk properties, surface energies, and water absorption. We then show that our model shows strong transferability to several iron phosphide solids as well as multiple allotropes of iron metal. Our resulting DFTB parametrization will allow us to interrogate schreibersite aqueous decomposition at longer time and length scales than standard quantum approaches, providing for more detailed investigations of its role in prebiotic chemistry on early Earth.

36 MATERIALS SCIENCE↗

NASA NTRS1989

Droplet model for autocorrelation functions in an Ising ferromagnet

The autocorrelation function of Ising spins in an ordered phase is studied via a droplet model. Only noninteracting spherical droplets are considered. The Langevin equation which describes fluctuations in the radius of a single droplet is studied in detail. A general description of the transformation to a Fokker-Planck equations and the ways in which a spectral analysis of that equation can be used to compute the autocorrelation function is given. It is shown that the eigenvalues of the Fokker-Planck operator form (1) a continuous spectrum of relaxation rates starting from zero for d = 2, (2) a continuous spectrum with a finite gap for d = 3, and (3) a discrete spectrum for d greater than 4, where d is the spatial dimensionality. Detailed solutions for various cases are presented.

Tang, Chao↗

NASA NTRS2011

Propulsive Reaction Control System Model

This software models a propulsive reaction control system (RCS) for guidance, navigation, and control simulation purposes. The model includes the drive electronics, the electromechanical valve dynamics, the combustion dynamics, and thrust. This innovation follows the Mars Science Laboratory entry reaction control system design, and has been created to meet the Mars Science Laboratory (MSL) entry, descent, and landing simulation needs. It has been built to be plug-and-play on multiple MSL testbeds [analysis, Monte Carlo, flight software development, hardware-in-the-loop, and ATLO (assembly, test and launch operations) testbeds]. This RCS model is a C language program. It contains two main functions: the RCS electronics model function that models the RCS FPGA (field-programmable-gate-array) processing and commanding of the RCS valve, and the RCS dynamic model function that models the valve and combustion dynamics. In addition, this software provides support functions to initialize the model states, set parameters, access model telemetry, and access calculated thruster forces.

Brugarolas, Paul↗

DOE OSTI2025

Explainable Machine Learning for Functional Data

Black-box machine learning models are recognized as useful tools for prediction applications, but the algorithmic complexity of some models causes interpretation challenges. Explainability methods have been proposed to provide insight into these models, but there is little research focused on supervised modeling with functional data inputs. We argue that, especially in applications of high consequence, it is important to explicitly model the functional dependence in a black-box analysis to not obscure or misrepresent patterns in explanations. As such, we propose the V ariable importance E xplainable E lastic S hape A nalysis (VEESA) pipeline for training supervised machine learning models with functional inputs. The pipeline is an analysis process that includes the data preprocessing, modeling, and post-hoc explanations. The preprocessing is done using elastic functional principal components analysis, which accounts for vertical and horizontal variability in functional data and, ultimately, allows for explanations in the original data space that identify the important functional variability without bias due to correlated variables. Here, we demonstrate the pipeline on two high-consequence applications: explosives classification for national security and inkjet printer identification in forensic science. The applications exhibit the VEESA pipeline’s ability to provide an understanding of the characteristics of the functional data useful for prediction. Code for implementing the pipeline is available in the veesa R package (and supplemental python code).

Elastic Shape Analysis↗

DOE OSTI2025

A compendium of human gene functions derived from evolutionary modelling

A comprehensive, computable representation of the functional repertoire of all macromolecules encoded within the human genome is a foundational resource for biology and biomedical research. The Gene Ontology Consortium has been working towards this goal by generating a structured body of information about gene functions, which now includes experimental findings reported in more than 175,000 publications for human genes and genes in experimentally tractable model organisms 1,2 . Here, we describe the results of a large, international effort to integrate all of these findings to create a representation of human gene functions that is as complete and accurate as possible. Specifically, we apply an expert-curated, explicit evolutionary modelling approach to all human protein-coding genes. This approach integrates available experimental information across families of related genes into models that reconstruct the gain and loss of functional characteristics over evolutionary time. The models and the resulting set of 68,667 integrated gene functions cover approximately 82% of human protein-coding genes. The functional repertoire reveals a marked preponderance of molecular regulatory functions, and the models provide insights into the evolutionary origins of human gene functions. We show that our set of descriptions of functions can improve the widely used genomic technique of Gene Ontology enrichment analysis. The experimental evidence for each functional characteristic is recorded, thereby enabling the scientific community to help review and improve the resource, which we have made publicly available.

59 BASIC BIOLOGICAL SCIENCES↗