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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Comparative Analysis of Machine Learning Models for Day-Ahead Photovoltaic Power Production Forecasting

A main challenge for integrating the intermittent photovoltaic (PV) power generation remains the accuracy of day-ahead forecasts and the establishment of robust performing methods. The purpose of this work is to address these technological challenges by evaluating the day-ahead PV production forecasting performance of different machine learning models under different supervised learning regimes and minimal input features. Specifically, the day-ahead forecasting capability of Bayesian neural network (BNN), support vector regression (SVR), and regression tree (RT) models was investigated by employing the same dataset for training and performance verification, thus enabling a valid comparison. The training regime analysis demonstrated that the performance of the investigated models was strongly dependent on the timeframe of the train set, training data sequence, and application of irradiance condition filters. Furthermore, accurate results were obtained utilizing only the measured power output and other calculated parameters for training. Consequently, useful information is provided for establishing a robust day-ahead forecasting methodology that utilizes calculated input parameters and an optimal supervised learning approach. Finally, the obtained results demonstrated that the optimally constructed BNN outperformed all other machine learning models achieving forecasting accuracies lower than 5%.

14 SOLAR ENERGY↗

DOE OSTI2024

Deep Learning and Likelihood Approaches for Viral Phylogeography Converge on the Same Answers Whether the Inference Model Is Right or Wrong

Abstract Analysis of phylogenetic trees has become an essential tool in epidemiology. Likelihood-based methods fit models to phylogenies to draw inferences about the phylodynamics and history of viral transmission. However, these methods are often computationally expensive, which limits the complexity and realism of phylodynamic models and makes them ill-suited for informing policy decisions in real-time during rapidly developing outbreaks. Likelihood-free methods using deep learning are pushing the boundaries of inference beyond these constraints. In this paper, we extend, compare, and contrast a recently developed deep learning method for likelihood-free inference from trees. We trained multiple deep neural networks using phylogenies from simulated outbreaks that spread among 5 locations and found they achieve close to the same levels of accuracy as Bayesian inference under the true simulation model. We compared robustness to model misspecification of a trained neural network to that of a Bayesian method. We found that both models had comparable performance, converging on similar biases. We also implemented a method of uncertainty quantification called conformalized quantile regression that we demonstrate has similar patterns of sensitivity to model misspecification as Bayesian highest posterior density (HPD) and greatly overlap with HPDs, but have lower precision (more conservative). Finally, we trained and tested a neural network against phylogeographic data from a recent study of the SARS-Cov-2 pandemic in Europe and obtained similar estimates of region-specific epidemiological parameters and the location of the common ancestor in Europe. Along with being as accurate and robust as likelihood-based methods, our trained neural networks are on average over 3 orders of magnitude faster after training. Our results support the notion that neural networks can be trained with simulated data to accurately mimic the good and bad statistical properties of the likelihood functions of generative phylogenetic models.

Evolutionary Biology↗

NASA NTRS2012

Prognostics Approach for Power MOSFET Under Thermal-Stress

The prognostic technique for a power MOSFET presented in this paper is based on accelerated aging of MOSFET IRF520Npbf in a TO-220 package. The methodology utilizes thermal and power cycling to accelerate the life of the devices. The major failure mechanism for the stress conditions is dieattachment degradation, typical for discrete devices with leadfree solder die attachment. It has been determined that dieattach degradation results in an increase in ON-state resistance due to its dependence on junction temperature. Increasing resistance, thus, can be used as a precursor of failure for the die-attach failure mechanism under thermal stress. A feature based on normalized ON-resistance is computed from in-situ measurements of the electro-thermal response. An Extended Kalman filter is used as a model-based prognostics techniques based on the Bayesian tracking framework. The proposed prognostics technique reports on preliminary work that serves as a case study on the prediction of remaining life of power MOSFETs and builds upon the work presented in [1]. The algorithm considered in this study had been used as prognostics algorithm in different applications and is regarded as suitable candidate for component level prognostics. This work attempts to further the validation of such algorithm by presenting it with real degradation data including measurements from real sensors, which include all the complications (noise, bias, etc.) that are regularly not captured on simulated degradation data. The algorithm is developed and tested on the accelerated aging test timescale. In real world operation, the timescale of the degradation process and therefore the RUL predictions will be considerable larger. It is hypothesized that even though the timescale will be larger, it remains constant through the degradation process and the algorithm and model would still apply under the slower degradation process. By using accelerated aging data with actual device measurements and real sensors (no simulated behavior), we are attempting to assess how such algorithm behaves under realistic conditions.

Power MOSFET PHM↗

DOE OSTI2023

Neural message-passing for objective-based uncertainty quantification and optimal experimental design

Various real-world scientific applications involve the mathematical modeling of complex uncertain systems with numerous unknown parameters. Accurate parameter estimation is often practically infeasible in such systems, as the available training data may be insufficient and the cost of acquiring additional data may be high. In such cases, based on a Bayesian paradigm, we can design robust operators retaining the best overall performance across all possible models and design optimal experiments that can effectively reduce uncertainty to enhance the performance of such operators maximally. While objective-based uncertainty quantification (objective-UQ) based on MOCU (mean objective cost of uncertainty) provides an effective means for quantifying uncertainty in complex systems, the high computational cost of estimating MOCU has been a challenge in applying it to real-world scientific/engineering problems. In this work, we propose a novel scheme to reduce the computational cost for objective-UQ via MOCU based on a data-driven approach. We adopt a neural message-passing model for surrogate modeling, incorporating a novel axiomatic constraint loss that penalizes an increase in the estimated system uncertainty. As an illustrative example, we consider the optimal experimental design (OED) problem for uncertain Kuramoto models, where the goal is to predict the experiments that can most effectively enhance robust synchronization performance through uncertainty reduction. We show that our proposed approach can accelerate MOCU-based OED by four to five orders of magnitude, without any visible performance loss compared to the state-of-the-art. The proposed approach applies to general OED tasks, beyond the Kuramoto model.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2005

What Does Reflection from Cloud Sides Tell Us About Vertical Distribution of Cloud Droplet Sizes?

Cloud development, the onset of precipitation and the effect of aerosol on clouds depend on the structure of the cloud profiles of droplet size and phase. Aircraft measurements of cloud profiles are limited in their temporal and spatial extent. Satellites were used to observe cloud tops not cloud profiles with vertical profiles of precipitation-sized droplets anticipated from Cloudsat. The recently proposed CLAIM-3D satellite mission (cloud aerosol interaction mission in 3D) suggests to measure profiles of cloud microphysical properties by retrieving them from the solar and infrared radiation reflected or emitted from cloud sides. Inversion of measurements from the cloud sides requires rigorous understanding of the 3-dimensional (3D) properties of clouds. Here we discuss the reflected sunlight from the cloud sides and top at two wavelengths: one nonabsorbing to solar radiation (0.67 micrometers) and one with liquid water efficient absorption of solar radiation (2.1 micrometers). In contrast to the plane-parallel approximation, a conventional approach to all current operational retrievals, 3D radiative transfer is used for interpreting the observed reflectances. General properties of the radiation reflected from the sides of an isolated cloud are discussed. As a proof of concept, the paper shows a few examples of radiation reflected from cloud fields generated by a simple stochastic cloud model with the prescribed vertically resolved microphysics. To retrieve the information about droplet sizes, we propose to use the probability density function of the droplet size distribution and its first two moments instead of the assumption about fixed values of the droplet effective radius. The retrieval algorithm is based on the Bayesian theorem that combines prior information about cloud structure and microphysics with radiative transfer calculations.

Marshak, Alexander↗

DOE OSTI2017

The phase-space structure of nearby dark matter as constrained by the SDSS

Previous studies using numerical simulations have demonstrated that the shape of the cosmic web can be described by studying the Lagrangian displacement field. We extend these analyses, showing that it is now possible to perform a Lagrangian description of cosmic structure in the nearby Universe based on large-scale structure observations. Building upon recent Bayesian large-scale inference of initial conditions, we present a cosmographic analysis of the dark matter distribution and its evolution, referred to as the dark matter phase-space sheet, in the nearby universe as probed by the Sloan Digital Sky Survey main galaxy sample. We consider its stretchings and foldings using a tetrahedral tessellation of the Lagrangian lattice. The method provides extremely accurate estimates of nearby density and velocity fields, even in regions of low galaxy density. It also measures the number of matter streams, and the deformation and parity reversals of fluid elements, which were previously thought inaccessible using observations. We illustrate the approach by showing the phase-space structure of known objects of the nearby Universe such as the Sloan Great Wall, the Coma cluster and the Boötes void. We dissect cosmic structures into four distinct components (voids, sheets, filaments, and clusters), using the Lagrangian classifiers DIVA, ORIGAMI, and a new scheme which we introduce and call LICH. Because these classifiers use information other than the sheer local density, identified structures explicitly carry physical information about their formation history. Accessing the phase-space structure of dark matter in galaxy surveys opens the way for new confrontations of observational data and theoretical models. We have made our data products publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2006

What does Reflection from Cloud Sides tell us about Vertical Distribution of Cloud Droplet Sizes?

Cloud development, the onset of precipitation and the effect of aerosol on clouds depend on the structure of the cloud profiles of droplet size and phase. Aircraft measurements of cloud profiles are limited in their temporal and spatial extent. Satellites were used to observe cloud tops not cloud profiles with vertical profiles of precipitation-sized droplets anticipated from CloudSat. The recently proposed CLAIM-3D satellite mission (cloud aerosol interaction mission in 3-D) suggests to measure profiles of cloud microphysical properties by retrieving them from the solar and infrared radiation reflected or emitted from cloud sides. Inversion of measurements from the cloud sides requires rigorous understanding of the 3-dimentional(3-D) properties of clouds. Here we discuss the reflected sunlight from the cloud sides and top at two wavelengths: one nonabsorbing to solar radiation (0.67 microns) and one with liquid water efficient absorption of solar radiation (2.1 microns). In contrast to the plane-parallel approximation, a conventional approach to all current operational retrievals, 3-D radiative transfer is used for interpreting the observed reflectances. General properties of the radiation reflected from the sides of an isolated cloud are discussed. As a proof of concept, the paper shows a few examples of radiation reflected from cloud fields generated by a simple stochastic cloud model with the prescribed vertically resolved microphysics. To retrieve the information about droplet sizes, we propose to use the probability density function of the droplet size distribution and its first two moments instead of the assumption about fixed values of the droplet effective radius. The retrieval algorithm is based on the Bayesian theorem that combines prior information about cloud structure and microphysics with radiative transfer calculations.

Marshak, A.↗

DOE OSTI2012

NONPARAMETRIC BAYESIAN ESTIMATION OF PERIODIC LIGHT CURVES

Many astronomical phenomena exhibit patterns that have periodic behavior. An important step when analyzing data from such processes is the problem of identifying the period: estimating the period of a periodic function based on noisy observations made at irregularly spaced time points. This problem is still a difficult challenge despite extensive study in different disciplines. This paper makes several contributions toward solving this problem. First, we present a nonparametric Bayesian model for period finding, based on Gaussian Processes (GPs), that does not make assumptions on the shape of the periodic function. As our experiments demonstrate, the new model leads to significantly better results in period estimation especially when the light curve does not exhibit sinusoidal shape. Second, we develop a new algorithm for parameter optimization for GP which is useful when the likelihood function is very sensitive to the parameters with numerous local minima, as in the case of period estimation. The algorithm combines gradient optimization with grid search and incorporates several mechanisms to overcome the high computational complexity of GP. Third, we develop a novel approach for using domain knowledge, in the form of a probabilistic generative model, and incorporate it into the period estimation algorithm. Experimental results validate our approach showing significant improvement over existing methods.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Guided search for desired functional responses via Bayesian optimization of generative model: Hysteresis loop shape engineering in ferroelectrics

Advances in theoretical modeling across multiple disciplines have yielded generative models capable of high veracity in predicting macroscopic functional responses of materials emerging as a result of complex non-local interactions. Correspondingly, of interest is the inverse problem of finding the model parameter that will yield desired macroscopic responses, such as stress–strain curves, ferroelectric hysteresis loops, etc. Here, we suggest and implement Gaussian process based methods that allow to effectively sample the degenerate parameter space of a complex non-local model to output regions of parameter space which yield desired functionalities. In this work, we discuss the specific adaptation of the acquisition function and sampling function to make the process efficient and balance the efficient exploration of parameter space for multiple possible minima and exploitation to densely sample the regions of interest where target behaviors are optimized. Additionally, this approach is illustrated via the hysteresis loop engineering in ferroelectric materials but can be adapted to other functionalities and generative models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Identifying native point defect configurations in α-alumina

Intimately intertwined atomic and electronic structures of point defects govern diffusion-limited corrosion and underpin the operation of optoelectronic devices. For some materials, complex energy landscapes containing metastable defect configurations challenge first-principles modeling efforts. Here, we thoroughly reevaluate native point defect geometries for the illustrative case of α-Al 2 O 3 by comparing three methods for sampling candidate geometries in density functional theory calculations: displacing atoms near a naively placed defect, initializing interstitials at high-symmetry points of a Voronoi decomposition, and Bayesian optimization. We find symmetry-breaking distortions for oxygen vacancies in some charge states, and we identify several distinct oxygen split-interstitial geometries that help explain literature discrepancies involving this defect. We also report a surprising and, to our knowledge, previously unknown trigonal geometry favored by aluminum interstitials in some charge states. Importantly, these new configurations may have transformative impacts on our understanding of defect migration pathways in aluminum-oxide scales protecting metal alloys from corrosion. Overall, the Voronoi scheme appears most effective for sampling candidate interstitial sites because it always succeeded in finding the lowest-energy geometry identified in this study, although no approach found every metastable configuration. Finally, we show that the position of defect levels within the band gap can depend strongly on the defect geometry, underscoring the need to conduct careful searches for ground-state geometries in defect calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

A technique to derive improved proper motions for Kepler objects of interest

We outline an approach yielding proper motions with higher precision than exists in present catalogs for a sample of stars in the Kepler field. To increase proper-motion precision, we combine first-moment centroids of Kepler pixel data from a single season with existing catalog positions and proper motions. We use this astrometry to produce improved reduced-proper-motion diagrams, analogous to a Hertzsprung-Russell (H-R) diagram, for stars identified as Kepler objects of interest. The more precise the relative proper motions, the better the discrimination between stellar luminosity classes. Using UCAC4 and PPMXL epoch 2000 positions (and proper motions from those catalogs as quasi-Bayesian priors), astrometry for a single test Channel (21) and Season (0) spanning 2 yr yields proper motions with an average per-coordinate proper-motion error of 1.0 mas yr{sup –1}, which is over a factor of three better than existing catalogs. We apply a mapping between a reduced-proper-motion diagram and an H-R diagram, both constructed using Hubble Space Telescope parallaxes and proper motions, to estimate Kepler object of interest K-band absolute magnitudes. The techniques discussed apply to any future small-field astrometry as well as to the rest of the Kepler field.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

γ-Ray spectroscopy using a binned likelihood approach

The measurement of a reaction cross section from a pulse height spectrum is a ubiquitous problem in experimental nuclear physics. In γ-ray spectroscopy, this is accomplished frequently by measuring the intensity of full-energy primary transition peaks and correcting the intensities for experimental artifacts, such as detection efficiencies and angular correlations. Implicit in this procedure is the assumption that full-energy peaks do not overlap with any secondary peaks, escape peaks, or environmental back- grounds. However, for complex γ-ray cascades, this is often not the case. Furthermore, this technique is difficult to adapt for coincidence spectroscopy, where intensities depend not only on the detection efficiency, but also the detailed decay scheme. We present a method that incorporates the intensities of the entire spectrum (e.g., primary and secondary transition peaks, escape peaks, Compton continua, etc.) into a statistical model, where the transition intensities and branching ratios can be determined using Bayesian statistical inference. This new method provides an elegant solution to the difficulties associated with analyzing coincidence spectra. Finally, we describe it in detail and examine its efficacy in the analysis of 18 O(p,γ) 19 F and 25 Mg(p,γ) 26 Al resonance data. For the 18 O(p,γ) 19 F reaction, the measured branching ratios improve upon the literature values, with a factor of 3 reduction in the uncertainties.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Chaconne: A Statistical Approach to Nonlocal Compression for Supervised Learning, Semi-Supervised Learning, and Anomaly Detection

This project developed a novel statistical understanding of compression analytics (CA), which has challenged and clarified some core assumptions about CA, and enabled the development of novel techniques that address vital challenges of national security. Specifically, this project has yielded the development of novel capabilities including 1. Principled metrics for model selection in CA, 2. Techniques for deriving/applying optimal classification rules and decision theory to supervised CA, including how to properly handle class imbalance and differing costs of misclassification, 3. Two techniques for handling nonlocal information in CA, 4. A novel technique for unsupervised CA that is agnostic with regard to the underlying compression algorithm, 5. A framework for semisupervised CA when a small number of labels are known in an otherwise large unlabeled dataset. 6. The academic alliance component of this project has focused on the development of a novel exemplar-based Bayesian technique for estimating variable length Markov models (closely related to PPM [prediction by partial matching] compression techniques). We have developed examples illustrating the application of our work to text, video, genetic sequences, and unstructured cybersecurity log files.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2013

Tuning a RANS k-e model for jet-in-crossflow simulations.

We develop a novel calibration approach to address the problem of predictive k e RANS simulations of jet-incrossflow. Our approach is based on the hypothesis that predictive k e parameters can be obtained by estimating them from a strongly vortical flow, specifically, flow over a square cylinder. In this study, we estimate three k e parameters, C%CE%BC, Ce2 and Ce1 by fitting 2D RANS simulations to experimental data. We use polynomial surrogates of 2D RANS for this purpose. We conduct an ensemble of 2D RANS runs using samples of (C%CE%BC;Ce2;Ce1) and regress Reynolds stresses to the samples using a simple polynomial. We then use this surrogate of the 2D RANS model to infer a joint distribution for the k e parameters by solving a Bayesian inverse problem, conditioned on the experimental data. The calibrated (C%CE%BC;Ce2;Ce1) distribution is used to seed an ensemble of 3D jet-in-crossflow simulations. We compare the ensemble's predictions of the flowfield, at two planes, to PIV measurements and estimate the predictive skill of the calibrated 3D RANS model. We also compare it against 3D RANS predictions using the nominal (uncalibrated) values of (C%CE%BC;Ce2;Ce1), and find that calibration delivers a significant improvement to the predictive skill of the 3D RANS model. We repeat the calibration using surrogate models based on kriging and find that the calibration, based on these more accurate models, is not much better that those obtained with simple polynomial surrogates. We discuss the reasons for this rather surprising outcome.

Lefantzi, Sophia↗

DOE OSTI2023

Missing data in multi-omics integration: Recent advances through artificial intelligence

Biological systems function through complex interactions between various ‘omics (biomolecules), and a more complete understanding of these systems is only possible through an integrated, multi-omic perspective. This has presented the need for the development of integration approaches that are able to capture the complex, often non-linear, interactions that define these biological systems and are adapted to the challenges of combining the heterogenous data across ‘omic views. A principal challenge to multi-omic integration is missing data because all biomolecules are not measured in all samples. Due to either cost, instrument sensitivity, or other experimental factors, data for a biological sample may be missing for one or more ‘omic techologies. Recent methodological developments in artificial intelligence and statistical learning have greatly facilitated the analyses of multi-omics data, however many of these techniques assume access to completely observed data. A subset of these methods incorporate mechanisms for handling partially observed samples, and these methods are the focus of this review. We describe recently developed approaches, noting their primary use cases and highlighting each method's approach to handling missing data. We additionally provide an overview of the more traditional missing data workflows and their limitations; and we discuss potential avenues for further developments as well as how the missing data issue and its current solutions may generalize beyond the multi-omics context.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Nuclear-matter saturation and symmetry energy within Δ -full chiral effective field theory

Nuclear saturation and the symmetry energy are key properties of low-energy nuclear physics that depend on fine details of the nuclear interaction. The equation of state around saturation is also an important anchor for extrapolations to higher densities and studies of neutron stars. Here we develop a unified statistical framework that uses realistic nuclear forces to link the theoretical modeling of finite nuclei and infinite nuclear matter. We construct fast and accurate emulators for nuclear-matter observables and employ an iterative history-matching approach to explore and reduce the enormous parameter domain of Δ -full chiral interactions. We perform rigorous uncertainty quantification and find that model calibration including O 16 observables gives saturation predictions that are more precise than those that only use few-body data. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Accelerating the design of lattice structures using machine learning

Lattices remain an attractive class of structures due to their design versatility; however, rapidly designing lattice structures with tailored or optimal mechanical properties remains a significant challenge. With each added design variable, the design space quickly becomes intractable. To address this challenge, research efforts have sought to combine computational approaches with machine learning (ML)-based approaches to reduce the computational cost of the design process and accelerate mechanical design. While these efforts have made substantial progress, significant challenges remain in (1) building and interpreting the ML-based surrogate models and (2) iteratively and efficiently curating training datasets for optimization tasks. Here, we address the first challenge by combining ML-based surrogate modeling and Shapley additive explanation (SHAP) analysis to interpret the impact of each design variable. We find that our ML-based surrogate models achieve excellent prediction capabilities (R 2 > 0.95) and SHAP values aid in uncovering design variables influencing performance. We address the second challenge by utilizing active learning-based methods, such as Bayesian optimization, to explore the design space and report a 5 × reduction in simulations relative to grid-based search. Collectively, these results underscore the value of building intelligent design systems that leverage ML-based methods for uncovering key design variables and accelerating design.

36 MATERIALS SCIENCE↗

NASA NTRS2022

Comparison of Likelihood Methods for Generalized Linear Mixed Models with Application to Quiet Supersonic Flights 2018 Data

Repeated measurement will be a feature of the survey data collected during the Quesst missionX-59 community response tests (CRT). Since each participant will report his or her categorical level of annoyance in response to multiple events, the responses from any single individual may be correlated with one another. Several models within the class of generalized linear mixed models (GLMM) are pertinent to the analysis of correlated categorical outcomes; the random intercept logistic regression model is one example. Both Bayesian and frequentist methods for fitting these models are available, with frequentist methods relying on some form of approximation (of either an integral or the integrand) that appears in the marginal likelihood function. Given several anticipated similarities of the X-59 CRT data to data collected during a past risk reduction, Quiet Supersonic Flights 2018 (QSF18), this short note is intended to create awareness. It documents an instance in which a reported population average dose-response relationship derived from QSF18 single event data was distorted by the integral approximation applied in likelihood-based methods. We review some of the available literature on the topic, compare the outputs of several different computational approaches implemented in available statistical software, and present simple corrective actions that may be useful during the Quesst mission.

dose-response model↗