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NASA NTRS1993

Effect of Malmquist bias on correlation studies with IRAS data base

The relationships between galaxy properties in the sample of Trinchieri et al. (1989) are reexamined with corrections for Malmquist bias. The linear correlations are tested and linear regressions are fit for log-log plots of L(FIR), L(H-alpha), and L(B) as well as ratios of these quantities. The linear correlations for Malmquist bias are corrected using the method of Verter (1988), in which each galaxy observation is weighted by the inverse of its sampling volume. The linear regressions are corrected for Malmquist bias by a new method invented here in which each galaxy observation is weighted by its sampling volume. The results of correlation and regressions among the sample are significantly changed in the anticipated sense that the corrected correlation confidences are lower and the corrected slopes of the linear regressions are lower. The elimination of Malmquist bias eliminates the nonlinear rise in luminosity that has caused some authors to hypothesize additional components of FIR emission.

Verter, Frances↗

NASA NTRS2022

Multi-Variate LSTM Prediction of Alaska Magnetometer Chain Utilizing a Coupled Model Approach

During periods of rapidly changing geomagnetic conditions electric fields form within the Earth’s surface and induce currents known as geomagnetically induced currents(GICs), which interact with unprotected electrical systems our society relies on. In this study, we train multi-variate Long-Short Term Memory neural networks to predict magnitude of north-south component of the geomagnetic field (|BN|) at multiple ground magnetometer stations across Alaska provided by the SuperMAG database with a future goal of predicting geomagnetic field disturbances. Each neural network is driven by solar wind and interplanetary magnetic field inputs from the NASA OMNI database spanning from 2000–2015 and is fine tuned for each station to maximize the effectiveness in predicting |BN|. The neural networks are then compared against multivariate linear regression models driven with the same inputs at each station using Heidke skill scores with thresholds at the 50, 75, 85, and 99 percentiles for |BN|. The neural network models show significant increases over the linear regression models for |BN| thresholds. We also calculate the Heidke skill scores for d|BN|/dt by deriving d|BN|/dt from |BN| predictions. However, neural network models do not show clear outperformance compared to the linear regression models. To retain the sign information and thus predict BN instead of |BN|, a secondary so-called polarity model is utilized. The polarity model is run in tandem with the neural networks predicting geomagnetic field in a coupled model approach and results in a high correlation between predicted and observed values for all stations. We find this model a promising starting point for a machine learned geomagnetic field model to be expanded upon through increased output time history and fast turnaround times.

Matthew Blandin↗

DOE OSTI2025

Evaluating the potential of short-term instrument deployment to improve distributed wind resource assessment

Distributed wind projects, which are connected at the distribution level of an electricity system or in off-grid applications to serve specific or local energy needs, often rely solely on wind resource models to establish wind speed and energy generation expectations. Historically, anemometer loan programs have provided an affordable avenue for more accurate onsite wind resource assessment, and the lowering cost of lidar systems has shown similar advantages for more recent assessments. While a full 12 months of onsite wind measurement is the standard for correcting model-based long-term wind speed estimates for utility-scale wind farms, the time and capital investment involved in gathering onsite measurements must be reconciled with the energy needs and funding opportunities that drive expedient deployment of distributed wind projects. Much literature exists to quantify the performance of correcting long-term wind speed estimates with 1 or more years of observational data, but few studies explore the impacts of correcting with months-long observational periods. This study aims to answer the question of how short you can go in terms of the observational time period needed to make impactful improvements to model-based long-term wind speed estimates. Three algorithms, multivariable linear regression, adaptive regression splines, and regression trees, are evaluated for their skill at correcting long-term wind resource estimates from the European Centre for Medium-Range Weather Forecasts Reanalysis version 5 (ERA5) using months-long periods of observational data from 66 locations across the US. On average, correction with even 1 month of observations provides significant improvement over the baseline ERA5 wind speed estimates and produces median bias magnitudes and relative errors within 0.22 m s −1 and 4 percentage points of the median bias magnitudes and relative errors achieved using the standard 12 months of data for correction. However, in cases when the shortest observational periods (1 to 2 months) used for correction are not well correlated with the overlapping ERA5 reference, the resultant long-term wind speed errors are worse than those produced using ERA5 without correction. Summer months, which are characterized by weaker relative wind speeds and standard deviations for most of the evaluation sites, tend to produce the worst results for long-term correction using months-long observations. The three tested algorithms perform similarly for long-term wind speed bias; however, regression trees perform notably worse than multivariable linear regression and adaptive regression splines in terms of correlation when using 6 months or less of observational data for correction. Translating the analysis to wind energy, median relative errors in the capacity factor are on average within 10 % using 1 month of training. If the observation period used for correction is not well correlated with the reference data, however, misrepresentation of the observed capacity factor can be substantial. The risk associated with poor correlation between the observed and reference datasets decreases with increasing training period length. In the worst-correlation scenarios, the median capacity factor relative errors from using 1, 3, and 6 months are within 47 %, 26 %, and 16 %, respectively.

17 WIND ENERGY↗

DOE OSTI2020

EBSD seed LDRD project: Does Corona Virus – 2019 (COVID-19) and Seasonal Flu have similar meteorology and air quality controls driving their spread?

Seasonal influenza and Influenza like Illnesses (ILI) pose a serious public health risk and in turn affect the economy. Various factors affect ILI cases and mortality, including the pathogen and its interaction with the host, as well as environmental and socioeconomic factors such as meteorology, household structure, air pollution, urbanization, and population. Despite the growing number of studies on influenza and ILI, challenges remain in forecasting the timing of seasonal onset, outbreak patterns, and key factors affecting transmission. In particular, the impacts of meteorology and air quality on ILI have been challenging to understand, with linear regression studies focused on different geographic regions producing contradictory results. For example, influenza seasonality has been associated with cold-dry conditions in temperate mid-latitudes, but with humid-rainy conditions in tropical climates. These apparently contradictory results imply that the relationships between influenza cases and atmospheric variables may be too complex to be captured by linear regression models. In this seed project, we analyze meteorology and air quality variables from numerical models to determine which atmospheric variables are most helpful in predicting weekly changes in recorded flu cases. In contrast to most previous studies that relied on linear regression analysis to predict the timing of the flu onset or peak, we employ a robust machine learning algorithm to evaluate the contribution of atmospheric variables to weekly changes in recorded ILI cases. These results may also be relevant to the spread of other respiratory illnesses such as Corona Virus Disease – 2019 (COVID-19).

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Leveraging Multitime Hamilton–Jacobi PDEs for Certain Scientific Machine Learning Problems

Hamilton-Jacobi partial differential equations (HJ PDEs) have deep connections with a wide range of fields, including optimal control, differential games, and imaging sciences. By considering the time variable to be a higher dimensional quantity, HJ PDEs can be extended to the multi-time case. In this paper, we establish a novel theoretical connection between specific optimization problems arising in machine learning and the multi-time Hopf formula, which corresponds to a representation of the solution to certain multi-time HJ PDEs. Through this connection, we increase the interpretability of the training process of certain machine learning applications by showing that when we solve these learning problems, we also solve a multi-time HJ PDE and, by extension, its corresponding optimal control problem. As a first exploration of this connection, we develop the relation between the regularized linear regression problem and the Linear Quadratic Regulator (LQR). We then leverage our theoretical connection to adapt standard LQR solvers (namely, those based on the Riccati ordinary differential equations) to design new training approaches for machine learning. Lastly, we provide some numerical examples that demonstrate the versatility and possible computational advantages of our Riccati-based approach in the context of continual learning, post-training calibration, transfer learning, and sparse dynamics identification.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2022

Regression Bias in using Solar Wind Measurements

Simultaneous solar wind measurements from the solar wind monitors, WIND and ACE, differ due to the spatial and temporal structure of the solar wind. Correlation studies that use these measurements as input may infer an incorrect correlation due to uncertainties arising from this spatial and temporal structure, especially at extreme and rare solar wind values. In particular, regression analysis will lead to a regression function whose slope is biased towards the mean value of the measurement parameter. This article demonstrates this regression bias by comparing simultaneous ACE and WIND solar wind measurements. A non-linear regression analysis between them leads to a perception of underestimation of extreme values of one measurement on average over the other. Using numerical experiments, we show that popular regression analysis techniques such as linear least-squares, orthogonal least-squares, and non-linear regression are not immune to this bias. Hence while using solar wind parameters as an independent variable in a correlation or regression analysis, random uncertainty in the independent variable can create unintended biases in the response of the dependent variable. More generally, the regression to the mean effect can impact both event-based, statistical studies of magnetospheric response to solar wind forcing.

magnetosphere↗

NASA NTRSDate not supplied

Global Variability in Sonic Boom Exposure due to Macroscopic Effects

Supersonic flight over land has been prohibited since 1973 due to the loudness of sonic booms. NASA is building the X-59 aircraft as part of its Quesst mission to demonstrate low-loudness shaped sonic booms, or “sonic thumps.” The Quesst mission will gather human perception data via a series of community noise surveys across the USA. The noise dose and perceptual response data will be provided to the International Civil Aviation Organization (ICAO) and the Federal Aviation Administration for use in determining potential future supersonic aircraft noise certification standards, effectively changing the prohibition from a speed limit to a noise limit. These noise regulations must be globally effective, as long travel distances see the largest benefit to supersonic flight. The state of the atmosphere through which a sonic boom travels affects the size of the region exposed to sound, the “carpet width” (CW), as well as the loudness. The focus of this dissertation is to understand and quantify the expected loudness and CW of sonic booms due to the macroscopic atmospheric effects around the world. A pair of large-scale propagation simulation studies were conducted using the NASA PCBoom code to compare predicted sonic boom loudness and CW statistics first across the USA and then across the world. For the USA study, near-field data of the X-59 in steady cruise was propagated at 4 cardinal headings at 138 locations through 5 years of Climate Forecast System Version 2 (CFSv2) atmospheric profiles. Results of a bootstrap forest predictor screening model indicated the importance of climate zone, latitude, ground elevation, season, and heading. It also noted the unimportance of time of day for predicting loudness and CW. The data is visualized in aggregate, and then broken out geographically, by season and heading, and by climate zone. Multiple linear regression models were fit to the data from the 138 locations so that estimates of the loudness and CW can be produced anywhere in the US. The results can aid in planning when and where to fly the X-59. For the global study, near-field data from three aircraft, the X-59 in a quiet and loud configuration, B-58, and Concorde, were propagated at four cardinal headings through data from three atmospheric models, the CFSv2, the Global Forecast System (GFS), and the ECMWF Reanalysis Version 5 (ERA5), at 100 global locations over 1 year. Results of a bootstrap forest predictor screening model indicated the importance of climate zone, ground elevation, season, and heading. Similar to the US study, the model indicated time of day was not an important predictor. The model also indicated that choice of weather model was not important, so the atmospheric model data are effectively interchangeable. The ERA5 model was chosen for use in an extension of the study to include 18 additional locations to ensure sampling of every climate zone. Loudness and CW results are shown in aggregate, and split geographically and by heading, season, and climate. Multiple linear regression models were fit to the data from the 118 locations so that estimates of loudness and CW can be produced around the world. N-waves and shaped booms did not have the same global variability. Koppen-Geiger climate zones were used as the climate zone definition for the global study. These are available as present-day and future climate projections. Making use of the multiple linear regression models, the future climate zones were input to estimate the effect of the changing climate on sonic boom loudness and CW. Results indicate that a changing climate would have little impact on the effectiveness of noise regulations.

X-59↗

NASA NTRS1977

Fundamental Analysis of the Linear Multiple Regression Technique for Quantification of Water Quality Parameters from Remote Sensing Data

Constituents with linear radiance gradients with concentration may be quantified from signals which contain nonlinear atmospheric and surface reflection effects for both homogeneous and non-homogeneous water bodies provided accurate data can be obtained and nonlinearities are constant with wavelength. Statistical parameters must be used which give an indication of bias as well as total squared error to insure that an equation with an optimum combination of bands is selected. It is concluded that the effect of error in upwelled radiance measurements is to reduce the accuracy of the least square fitting process and to increase the number of points required to obtain a satisfactory fit. The problem of obtaining a multiple regression equation that is extremely sensitive to error is discussed.

Whitlock, C. H., III↗

DOE OSTI2022

Automated and efficient local adaptive regression for principal component-based reduced-order modeling of turbulent reacting flows

Principal Component Analysis can be used to reduce the cost of Computational Fluid Dynamics simulations of turbulent reacting flows by reducing the dimensionality of the transported variables through projection of the thermochemical state onto a lower-dimensional manifold. However, because of the nonlinearity of the principal component source terms, nonlinear regression techniques must be utilized for the source terms in terms of the principal components. Unfortunately, widely available and utilized nonlinear regression techniques can have prohibitive computational requirements and/or accuracy that is highly dependent on user experience in ad hoc tuning of model architecture and hyperparameters. Here, in this work, a new nonlinear regression approach is proposed that is both computationally efficient and automated so does not require any user input. The approach is evaluated through a priori prediction of principal component source terms using data from a Direct Numerical Simulation of a turbulent nonpremixed n-heptane/air jet flame. In particular, the proposed framework consists of local regressions whose complexity is adapted according to the local nonlinearity of the data: local linear regression when accurate enough and local Artificial Neural Networks when nonlinear regression is required. The number of local clusters for local regression is determined automatically using the Davies-Bouldin index. In addition, Bayesian optimization is utilized for model training (i.e., to select the best architectures and hyperparameters of the nonlinear regressions in an unsupervised fashion), eliminating ad hoc hand-tuning and/or expensive grid searches. Overall, compared to a single, global neural network, the new local adaptive regression approach is shown to have comparable accuracy but 69% less training time due to the utilization of local linear regression and faster training of local neural networks.

42 ENGINEERING↗

DOE OSTI2022

Sensor selection and tool wear prediction with data‐driven models for precision machining

Abstract Estimation of tool wear in precision machining is vital in the traditional subtractive machining industry to reduce processing cost, improve manufacturing efficiency and product quality. In this vein, fusion of time and frequency‐domain features of commonly sensed signals can provide an early indication of tool wear and improve its prediction accuracy for prognostics and health management. This paper presents a data‐driven methodology and a complete tool chain for the inference of precision machining tool wear from fused machine measurements, such as cutting force, power, audio and vibration signals, and quantify the usefulness of each measurement. Indicators of tool wear are extracted from time‐domain signal statistics, frequency‐domain analysis, and time‐frequency domain analysis. Correlation coefficients between the extracted features (indicators) and the tool wear are used to select the most informative features. Principal Component Analysis and Partial Least‐Squares are used to reduce the dimensionality of the feature space. Regression models, including linear regression, support vector regression, Decision tree regression, neural network regression and Gaussian process regression, are used to predict the tool wear using data from a Haas milling machine performing spiral boss face milling. The performance of the regression models based on subsets of sensors validates the preliminary estimates about the saliency of the sensors. The experimental results show that the proposed methods can predict the machine tool wear precisely, with readily available sensor measurements. Neural network and Gaussian process regression were able to achieve good estimates of tool wear at different machine operating conditions. The most informative signal in predicting tool wear was shown to be the vibration signal. Time‐frequency domain features were the most informative features among the combination of features of three domains. In addition, using partial least squares components extracted from the original features of signals led to higher prediction accuracy.

Han, Seulki↗

DOE OSTI2022

Assessing the large-scale drivers of precipitation in the northeastern United States via linear orthogonal decomposition

This study examines the linear orthogonal modes associated with monthly precipitation in the northeastern United States, from CESM1 LENS (35 ensemble members, 1979–2005) and two reanalysis datasets (ERA5, 1950–2018 and NOAA-CIRES-DOE 20CRv3, 1950–2015). Calendar months are aggregated together, and any linear trends in data are removed. Using region-averaged precipitation anomaly time series and monthly anomalies for several global 2D atmospheric fields, a linear orthogonal decomposition method is implemented to iteratively extract time series (based on field and geographic location) of absolute maximum correlation. Linear modes associated with this method are then projected onto the full set of 2D fields to provide physical insight into the mechanisms involved in generating precipitation. In this region, the first mode is associated with vapor transport from the Atlantic seaboard, the second mode is characterized by westward vapor transport associated with extratropical cyclones, and the third mode captures vapor transport from the Gulf of Mexico during the fall and winter. However, the third mode is less robust in the spring and summer. Results are generally consistent across the datasets, and applying multiple linear regression with the linear modes to predict the precipitation anomalies produces R-squared values of around 0.54–0.65 for CESM1 LENS, and around 0.58–0.88 for reanalysis, with the lowest values generally in the spring and late summer. The influence of low-frequency climate variability on the modes is considered for CESM1 LENS, and the modes in late winter can be predicted with some success via a combination of several, prominent large-scale teleconnection patterns.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1991

Radar estimates of soil moisture over the Konza Prairie

Radar-backscatter measurements were made to estimate soil moisture. The helicopter-mounted radar was flown along selected transects that coincided with soil-moisture measurements. The radar operated at microwave frequencies of 5.3 and 9.6 GHz and at selected incidence angles between 0 and 60 degrees. Vertical polarization was used for two days and horizontal polarization was used for three days. The scattering-coefficient data from different days were grouped by frequency and antenna angles and then related to soil moisture along the flight paths using linear regression. A measure of linearity for the regression ranged between 0.9 and 0.5. The larger coefficients were for X-band measurements made at large antenna-incidence angles, and the smaller coefficients were for C-band measurements made at incidences angles near vertical.

Gogineni, S.↗

NASA NTRS2005

Forecasting Lightning at Kennedy Space Center/Cape Canaveral Air Force Station, Florida

The Applied Meteorology Unit (AMU) developed a set of statistical forecast equations that provide a probability of lightning occurrence on Kennedy Space Center (KSC) I Cape Canaveral Air Force Station (CCAFS) for the day during the warm season (May September). The 45th Weather Squadron (45 WS) forecasters at CCAFS in Florida include a probability of lightning occurrence in their daily 24-hour and weekly planning forecasts, which are briefed at 1100 UTC (0700 EDT). This information is used for general scheduling of operations at CCAFS and KSC. Forecasters at the Spaceflight Meteorology Group also make thunderstorm forecasts for the KSC/CCAFS area during Shuttle flight operations. Much of the current lightning probability forecast at both groups is based on a subjective analysis of model and observational data. The objective tool currently available is the Neumann-Pfeffer Thunderstorm Index (NPTI, Neumann 1971), developed specifically for the KSCICCAFS area over 30 years ago. However, recent studies have shown that 1-day persistence provides a better forecast than the NPTI, indicating that the NPTI needed to be upgraded or replaced. Because they require a tool that provides a reliable estimate of the daily thunderstorm probability forecast, the 45 WS forecasters requested that the AMU develop a new lightning probability forecast tool using recent data and more sophisticated techniques now possible through more computing power than that available over 30 years ago. The equation development incorporated results from two research projects that investigated causes of lightning occurrence near KSCICCAFS and over the Florida peninsula. One proved that logistic regression outperformed the linear regression method used in NPTI, even when the same predictors were used. The other study found relationships between large scale flow regimes and spatial lightning distributions over Florida. Lightning, probabilities based on these flow regimes were used as candidate predictors in the equation development. Fifteen years (1 989-2003) of warm season data were used to develop the forecast equations. The data sources included a local network of cloud-to-ground lightning sensors called the Cloud-to-Ground Lightning Surveillance System (CGLSS), 1200 UTC Florida synoptic soundings, and the 1000 UTC CCAFS sounding. Data from CGLSS were used to determine lightning occurrence for each day. The 1200 UTC soundings were used to calculate the synoptic-scale flow regimes and the 1000 UTC soundings were used to calculate local stability parameters, which were used as candidate predictors of lightning occurrence. Five logistic regression forecast equations were created through careful selection and elimination of the candidate predictors. The resulting equations contain five to six predictors each. Results from four performance tests indicated that the equations showed an increase in skill over several standard forecasting methods, good reliability, an ability to distinguish between non-lightning and lightning days, and good accuracy measures and skill scores. Given the overall good performance the 45 WS requested that the equations be transitioned to operations and added to the current set of tools used to determine the daily lightning probability of occurrence.

Lambert, Winfred↗

NASA NTRSDate not supplied

Exploring Flooded Fraction Prediction through Machine Learning Models Focusing on Medical Infrastructure in the Southeast U.S. Coastal Areas

Rising sea levels due to climate change increasingly threaten medical infrastructure through flooding. This study develops machine learning models to predict flood exposure for 11,508 medical facilities in the southeastern coastal regions of the United States by integrating datasets including meteorological, hydrological, topographic, and geological data, the Natural Risk Index, and historical flood records from NASA, HIFLD, and FEMA. Six regression models, namely Linear Regression, Support Vector Regression, Random Forest, k-Nearest Neighbors, XGBoost, and Artificial Neural Networks, are trained using 16 explanatory variables identified through literature review and correlation analysis. Data preprocessing employs the SMOGN for class imbalance and Winsorization for outliers. Model performance is evaluated using MAE, MSE, and RMSE, with Random Forest and XGBoost models achieving the highest performance (MSE of 2.58e-5 and 3.69e-5, respectively). This multifactorial approach allows the models to capture complex flood-influencing relationships, enhancing adaptability and performance across geographic regions. Future work focuses on expanding across the U.S. and developing a near real-time flood monitoring system.

Jihoon Chung↗

DOE OSTI2021

Parameter inference from event ensembles and the top-quark mass

One of the key tasks of any particle collider is measurement. In practice, this is often done by fitting data to a simulation, which depends on many parameters. Sometimes, when the effects of varying different parameters are highly correlated, a large ensemble of data may be needed to resolve parameter-space degeneracies. An important example is measuring the top-quark mass, where other physical and unphysical parameters in the simulation must be profiled when fitting the top-quark mass parameter. We compare four different methodologies for top-quark mass measurement: a classical histogram fit similar to one commonly used in experiment augmented by soft-drop jet grooming; a 2D profile likelihood fit with a nuisance parameter; a machine-learning method called DCTR; and a linear regression approach, either using a least-squares fit or with a dense linearly-activated neural network. Despite the fact that individual events are totally uncorrelated, we find that the linear regression methods work most effectively when we input an ensemble of events sorted by mass, rather than training them on individual events. Although all methods provide robust extraction of the top-quark mass parameter, the linear network does marginally best and is remarkably simple. For the top study, we conclude that the Monte-Carlo-based uncertainty on current extractions of the top-quark mass from LHC data can be reduced significantly (by perhaps a factor of 2) using networks trained on sorted event ensembles. More generally, machine learning from ensembles for parameter estimation has broad potential for collider physics measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy

We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to compute the free energy, atomic forces, and pressure, in conjunction with a linear regression model between the internal and free energies to compute the internal energy, with all training data generated from Kohn–Sham density functional theory (DFT). We verify the accuracy of the formalism by comparing the Hugoniot for carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that Kohn–Sham calculations for the Hugoniot can be accelerated by up to two orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the Hugoniots of 14 materials in the FPEOS database, comprising 9 single elements and 5 compounds, between temperatures of 10 kK and 2 MK. We find good agreement with first principles results in the literature while providing tighter error bars. In addition, we confirm that the inter-element interaction in compounds decreases with temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗

NASA NTRS1985

Statistical analysis of astronomical data containing upper bounds - General methods and examples drawn from X-ray astronomy

Statistical procedures taken from the field of survival analysis have been adapted to astronomical usage and have been applied to a sample of stars in the B-V color range between 0.1 and 0.5 with measured soft X-ray luminosities and projected equatorial velocities. The two-sample problem and linear regression problem with arbitrarily censored data were studied. A new method for determining the linear regression between two random variables in the presence of arbitrary censoring has been developed which can also be used for a likelihood-ratio test for the independence of two random variables and for principal-component analysis in the presence of arbitrary censoring. The required numerical computations can be carried out straightforwardly and rapidly.

Schmitt, J. H. M. M.↗