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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Fast GPU-Based Generation of Large Graph Networks From Degree Distributions

Synthetically generated, large graph networks serve as useful proxies to real-world networks for many graph-based applications. The ability to generate such networks helps overcome several limitations of real-world networks regarding their number, availability, and access. Here, we present the design, implementation, and performance study of a novel network generator that can produce very large graph networks conforming to any desired degree distribution. The generator is designed and implemented for efficient execution on modern graphics processing units (GPUs). Given an array of desired vertex degrees and number of vertices for each desired degree, our algorithm generates the edges of a random graph that satisfies the input degree distribution. Multiple runtime variants are implemented and tested: 1) a uniform static work assignment using a fixed thread launch scheme, 2) a load-balanced static work assignment also with fixed thread launch but with cost-aware task-to-thread mapping, and 3) a dynamic scheme with multiple GPU kernels asynchronously launched from the CPU. The generation is tested on a range of popular networks such as Twitter and Facebook, representing different scales and skews in degree distributions. Results show that, using our algorithm on a single modern GPU (NVIDIA Volta V100), it is possible to generate large-scale graph networks at rates exceeding 50 billion edges per second for a 69 billion-edge network. GPU profiling confirms high utilization and low branching divergence of our implementation from small to large network sizes. For networks with scattered distributions, we provide a coarsening method that further increases the GPU-based generation speed by up to a factor of 4 on tested input networks with over 45 billion edges.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Measuring the effects of heterogeneity on distributed systems

Distributed computer systems in daily use are becoming more and more heterogeneous. Currently, much of the design and analysis studies of such systems assume homogeneity. This assumption of homogeneity has been mainly driven by the resulting simplicity in modeling and analysis. A simulation study is presented which investigated the effects of heterogeneity on scheduling algorithms for hard real time distributed systems. In contrast to previous results which indicate that random scheduling may be as good as a more complex scheduler, this algorithm is shown to be consistently better than a random scheduler. This conclusion is more prevalent at high workloads as well as at high levels of heterogeneity.

El-Toweissy, Mohamed↗
NASA NTRS1988

Robust vector quantization for noisy channels

The paper briefly discusses techniques for making vector quantizers more tolerant to tranmsission errors. Two algorithms are presented for obtaining an efficient binary word assignment to the vector quantizer codewords without increasing the transmission rate. It is shown that about 4.5 dB gain over random assignment can be achieved with these algorithms. It is also proposed to reduce the effects of error propagation in vector-predictive quantizers by appropriately constraining the response of the predictive loop. The constrained system is shown to have about 4 dB of SNR gain over an unconstrained system in a noisy channel, with a small loss of clean-channel performance.

Demarca, J. R. B.↗
DOE OSTI2020

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction

The discovery of high-performing and stable materials for sustainable energy applications is a pressing goal in catalysis and materials science. Understanding the relationship between a material’s structure and functionality is an important step in the process, such that viable polymorphs for a given chemical composition need to be identified. Machine-learning-based surrogate models have the potential to accelerate the search for polymorphs that target specific applications. Herein, we report a readily generalizable active-learning (AL) accelerated algorithm for identification of electrochemically stable iridium oxide polymorphs of IrO 2 and IrO 3 . The search is coupled to a subsequent analysis of the electrochemical stability of the discovered structures for the acidic oxygen evolution reaction (OER). Structural candidates are generated by identifying all 956 structurally unique AB2 and AB3 prototypes in existing materials databases (more than 38000). Next, using an active learning approach, we find 196 IrO 2 polymorphs within the thermodynamic amorphous synthesizability limit and reaffirm the global stability of the rutile structure. We find 75 synthesizable IrO 3 polymorphs and report a previously unknown FeF 3 -type structure as the most stable, termed α-IrO 3 . To test the algorithms performance, we compare to a random search of the candidate space and report at least a 2-fold increase in the rate of discovery. Additionally, the AL approach can acquire the most stable polymorphs of IrO 2 and IrO 3 with fewer than 30 density functional theory optimizations. Analysis of the structural properties of the discovered polymorphs reveals that octahedral local coordination environments are preferred for nearly all low-energy structures. Subsequent Pourbaix Ir–H 2 O analysis shows that α-IrO3 is the globally stable solid phase under acidic OER conditions and supersedes the stability of rutile IrO 2 . Calculation of theoretical OER surface activities reveal ideal weaker binding of the OER intermediates on α-IrO 3 than on any other considered iridium oxide. We emphasize that the proposed AL algorithm can be easily generalized to search for any binary metal oxide structure with a defined stoichiometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

How Should Machine Learning Be Successfully Used for Wind Speed Vertical Extrapolation?

An accurate characterization of the wind resource available at hub-height is required for an efficient and bankable wind farm project. However, direct measurement of wind speed at the constantly increasing height of the hub of commercial wind turbines is oftentimes challenging and expensive, so that it is common practice to vertically extrapolate the wind resource from lower and more easily accessible levels. Conventional techniques for wind speed vertical extrapolation include the use of a power law and a logarithmic profile. While simple, the limits in accuracy of these methods have been shown in various studies. Recently, machine learning has been proposed as a new method to vertically extrapolate winds. All the published studies on the topic assess the performance of machine learning techniques in vertically extrapolating the wind resource at the same location where the algorithm has been trained. However, in real-world applications, the wind resource is measured at the instrument location, but it then needs to be extrapolated at hub height at the location of the wind turbines within the find farm. To be able to fully recommend the use of machine learning techniques over the simple power law and logarithmic law, the spatial variability of the performance improvements of the machine learning approaches needs to be assessed. Here, we propose a round-robin validation of a machine learning-based method for wind speed extrapolation. We use 20 months of observations at four locations spanning a 100 km wide region at the Southern Great Plains (SGP) atmospheric observatory, in north-central Oklahoma. At each location, we train a random forest to predict 30-min average wind speed at 143 m AGL. We use as input features lidar wind speed at 65 m AGL, time of day, sonic anemometer wind speed at 4 m AGL, turbulent kinetic energy, and Obukhov length. First, we perform a same-site comparison of the performance of the proposed random forest against the conventional techniques for wind speed extrapolation (namely power law and logarithmic profile, with widely accepted stability corrections). We find that the random forest outperforms the power law in vertically extrapolating wind speed in all the considered stability regimes, with a 33% reduction in MAE for stable conditions, and a 31% reduction in unstable conditions. Similar results are found when comparing predictions of extrapolated winds from the logarithmic profile and the random forest with the observed values. Next, we propose a round-robin validation, to use the random forest trained at each site to extrapolate wind speed at the remaining three sites. We find that the performance of the random forest approach degrades when the algorithm is tested at a site different than the training one. However, even under those circumstances, the machine learning-based approach still outperforms the conventional techniques for wind speed extrapolation, with, on average, a reduction in mean absolute error between 15 and 20% over the conventional methods, with the largest benefits obtained under stable conditions.

Monte Carlo↗
NASA NTRS2004

Toward a Global Map of Raindrop Size Distributions: Rain-Type Classification and Its Implications for Validating Global Rainfall Products - Part 1

Variability in the global distribution of precipitation is recognized as a key element in assessing the impact of climate change for life on earth. The response of precipitation to climate forcings is, however, poorly understood because of discrepancies in the magnitude and sign of climatic trends in satellite-based rainfall estimates. Quantifying and ultimately removing these biases is critical for studying the response of the hydrologic cycle to climate change. In addition, estimates of random errors owing to variability in algorithm assumptions on local spatial and temporal scales are critical for establishing how strongly their products should be weighted in data assimilation or model validation applications and for assigning a level of confidence to climate trends diagnosed from the data. This paper explores the potential for refining assumed drop size distributions (DSDs) in global radar rainfall algorithms by establishing a link between satellite observables and information gleaned from regional validation experiments where polarimetric radar, Doppler radar, and disdrometer measurements can be used to infer raindrop size distributions. By virtue of the limited information available in the satellite retrieval framework, the current method deviates from approaches adopted in the ground-based radar community that attempt to relate microphysical processes and resultant DSDs to local meteorological conditions. Instead, the technique exploits the fact that different microphysical pathways for rainfall production are likely to lead to differences in both the DSD of the resulting raindrops and the three-dimensional structure of associated radar reflectivity profiles. Objective rain-type classification based on the complete three-dimensional structure of observed reflectivity profiles is found to partially mitigate random and systematic errors in DSDs implied by differential reflectivity measurements. In particular, it is shown that vertical and horizontal reflectivity structure obtained from spaceborne radar can be used to reproduce significant differences in Z(sub dr) between the easterly and westerly climate regimes observed in the Tropical Rainfall Measuring Mission Large-scale Biosphere-Atmosphere (TRMM-LBA) field experiment as well as the even larger differences between Amazonian rainfall and that observed in eastern Colorado. As such, the technique offers a potential methodology for placing locally observed DSD information into a global framework.

L'Ecuyer, Tristan S.↗
DOE OSTI2023

Survey of Time Shift Detection Algorithms for Measured PV Data

In this research, three variations of time shift detection algorithms were tested for their ability to detect time shift issues (including daylight savings time and random time shifts) in measured PV data sets. Two algorithms from the Python PVAnalytics package were assessed, and one algorithm from the Solar-Data-Tools package was assessed. Each algorithm's ability to accurately detect and measure time shifts was assessed.

automated preprocessing↗
NASA NTRS2004

Precipitation and Latent Heating Distributions from Satellite Passive Microwave Radiometry: Method and Uncertainties - Part 1

A revised Bayesian algorithm for estimating surface rain rate, convective rain proportion, and latent heating/drying profiles from satellite-borne passive microwave radiometer observations over ocean backgrounds is described. The algorithm searches a large database of cloud-radiative model simulations to find cloud profiles that are radiatively consistent with a given set of microwave radiance measurements. The properties of these radiatively consistent profiles are then composited to obtain best estimates of the observed properties. The revised algorithm is supported by an expanded and more physically consistent database of cloud-radiative model simulations. The algorithm also features a better quantification of the convective and non-convective contributions to total rainfall, a new geographic database, and an improved representation of background radiances in rain-free regions. Bias and random error estimates are derived from applications of the algorithm to synthetic radiance data, based upon a subset of cloud resolving model simulations, and from the Bayesian formulation itself. Synthetic rain rate and latent heating estimates exhibit a trend of high (low) bias for low (high) retrieved values. The Bayesian estimates of random error are propagated to represent errors at coarser time and space resolutions, based upon applications of the algorithm to TRMM Microwave Imager (TMI) data. Errors in instantaneous rain rate estimates at 0.5 deg resolution range from approximately 50% at 1 mm/h to 20% at 14 mm/h. These errors represent about 70-90% of the mean random deviation between collocated passive microwave and spaceborne radar rain rate estimates. The cumulative algorithm error in TMI estimates at monthly, 2.5 deg resolution is relatively small (less than 6% at 5 mm/day) compared to the random error due to infrequent satellite temporal sampling (8-35% at the same rain rate).

Olson, William S.↗
NASA NTRS2010

Analyzing Non Stationary Processes in Radiometers

The lack of well-developed techniques for modeling changing statistical moments in our observations has stymied the application of stochastic process theory for many scientific and engineering applications. Non linear effects of the observation methodology is one of the most perplexing aspects to modeling non stationary processes. This perplexing problem was encountered when modeling the effect of non stationary receiver fluctuations on the performance of radiometer calibration architectures. Existing modeling approaches were found not applicable; particularly problematic is modeling processes across scales over which they begin to exhibit non stationary behavior within the time interval of the calibration algorithm. Alternatively, the radiometer output is modeled as samples from a sequence random variables; the random variables are treated using a conditional probability distribution function conditioned on the use of the variable in the calibration algorithm. This approach of treating a process as a sequence of random variables with non stationary stochastic moments produce sensible predictions of temporal effects of calibration algorithms. To test these model predictions, an experiment using the Millimeter wave Imaging Radiometer (MIR) was conducted. The MIR with its two black body calibration references was configured in a laboratory setting to observe a third ultra-stable reference (CryoTarget). The MIR was programmed to sequentially sample each of the three references in approximately a 1 second cycle. Data were collected over a six-hour interval. The sequence of reference measurements form an ensemble sample set comprised of a series of three reference measurements. Two references are required to estimate the receiver response. A third reference is used to estimate the uncertainty in the estimate. Typically, calibration algorithms are designed to suppress the non stationary effects of receiver fluctuations. By treating the data sequence as an ensemble collection, it is possible to apply temporal algorithms which exacerbate the non stationary effects. By varying the algorithm, information about the properties of the non stationary receiver fluctuations is obtained. Comparisons of analytical calculations and statistical analysis of data demonstrate impressive agreement.

Racette, Paul↗
NASA NTRS1976

Standard random number generation for MBASIC

A machine-independent algorithm is presented and analyzed for generating pseudorandom numbers suitable for the standard MBASIC system. The algorithm used is the polynomial congruential or linear recurrence modulo 2 method. Numbers, formed as nonoverlapping adjacent 28-bit words taken from the bit stream produced by the formula a sub m + 532 = a sub m + 37 + a sub m (modulo 2), do not repeat within the projected age of the solar system, show no ensemble correlation, exhibit uniform distribution of adjacent numbers up to 19 dimensions, and do not deviate from random runs-up and runs-down behavior.

Tausworthe, R. C.↗
NASA NTRS2004

Active learning in the presence of unlabelable examples

We propose a new active learning framework where the expert labeler is allowed to decline to label any example. This may be necessary because the true label is unknown or because the example belongs to a class that is not part of the real training problem. We show that within this framework, popular active learning algorithms (such as Simple) may perform worse than random selection because they make so many queries to the unlabelable class. We present a method by which any active learning algorithm can be modified to avoid unlabelable examples by training a second classifier to distinguish between the labelable and unlabelable classes. We also demonstrate the effectiveness of the method on two benchmark data sets and a real-world problem.

active learning↗
DOE OSTI2023

Quantum mixed state compiling

The task of learning a quantum circuit to prepare a given mixed state is a fundamental quantum subroutine. We present a variational quantum algorithm (VQA) to learn mixed states which is suitable for near-term hardware. Our algorithm represents a generalization of previous VQAs that aimed at learning preparation circuits for pure states. We consider two different ansätze for compiling the target state; the first is based on learning a purification of the state and the second on representing it as a convex combination of pure states. In both cases, the resources required to store and manipulate the compiled state grow with the rank of the approximation. Thus, by learning a lower rank approximation of the target state, our algorithm provides a means of compressing a state for more efficient processing. As a byproduct of our algorithm, one effectively learns the principal components of the target state, and hence our algorithm further provides a new method for principal component analysis. We investigate the efficacy of our algorithm through extensive numerical implementations, showing that typical random states and thermal states of many body systems may be learnt this way. Additionally, we demonstrate on quantum hardware how our algorithm can be used to study hardware noise-induced states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Illumination correction of dyed fabric based on extreme learning machine with improved ant lion optimizer

Abstract In order to eliminate the influence of scene illumination on the evaluation of the color difference of dyed fabrics, this paper proposes a dyed fabric illumination correction algorithm based on the extreme learning machine (ELM) with grey wolf optimizer (GWO)‐optimized ant lion optimizer (ALO). Firstly, the Grey Edge framework is used to extract the features of the dyed fabric image as the input vector. Then, to improve the optimization ability of the ALO algorithm, the GWO algorithm is used to provide a set of optimized initial populations to the ALO algorithm, and then the improved ALO algorithm is used to optimize the parameters of the ELM. Finally, the proposed GWO‐ALO‐ELM algorithm is used to correct the illumination of the dyed fabric, and restore the graphics to the effect display under standard illumination through the diagonal reduction model. Compared with the experimental results of GWO‐ELM, ALO‐ELM, backpropagation (BP), ELM, random vector function link (RVFL), and other algorithms, it can be seen that the GWO‐ALO‐ELM algorithm proposed in this paper has good predictive value and quasi‐bias effect, and good stability.

Zhou, Zhiyu↗
DOE OSTI2022

Hybrid quantum-classical algorithms for approximate graph coloring

We show how to apply the recursive quantum approximate optimization algorithm (RQAOA) to MAX- k -CUT, the problem of finding an approximate k -vertex coloring of a graph. We compare this proposal to the best known classical and hybrid classical-quantum algorithms. First, we show that the standard (non-recursive) QAOA fails to solve this optimization problem for most regular bipartite graphs at any constant level p : the approximation ratio achieved by QAOA is hardly better than assigning colors to vertices at random. Second, we construct an efficient classical simulation algorithm which simulates level- 1 QAOA and level- 1 RQAOA for arbitrary graphs. In particular, these hybrid algorithms give rise to efficient classical algorithms, and no benefit arising from the use of quantum mechanics is to be expected. Nevertheless, they provide a suitable testbed for assessing the potential benefit of hybrid algorithm: We use the simulation algorithm to perform large-scale simulation of level- 1 QAOA and RQAOA with up to 300 qutrits applied to ensembles of randomly generated 3 -colorable constant-degree graphs. We find that level- 1 RQAOA is surprisingly competitive: for the ensembles considered, its approximation ratios are often higher than those achieved by the best known generic classical algorithm based on rounding an SDP relaxation. This suggests the intriguing possibility that higher-level RQAOA may be a potentially useful algorithm for NISQ devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Bayesian Optimized Deep Ensemble for Uncertainty Quantification of Deep Neural Networks: a System Safety Case Study on Sodium Fast Reactor Thermal Stratification Modeling

Deep neural networks (DNNs) are increasingly important to scientific computing and engineering system simulations. Accurate uncertainty quantification (UQ) for DNNs is critical in safety-sensitive engineering domains. Traditional Deep Ensemble (DE) methods, while easy to implement, frequently suffer from poorly calibrated uncertainty estimates and limited predictive accuracy due to reliance on fixed architectures with varied weight initializations. To address these issues, we introduce a workflow that combines Bayesian Optimization (BO) and DE. The workflow is modular, scalable, and integrates parallel BO initialized with Sobol sequences to individually optimize the hyperparameters of each ensemble member. This method enhances ensemble diversity, improves predictive accuracy, and provides reliable uncertainty estimates. We evaluate the proposed BODE approach in a sodium fast reactor thermal stratification modeling case study, where we used a densely connected convolutional neural network to predict turbulent viscosity during the reactor transient with consideration of data noise. We benchmark its performance against several optimization approaches, including baseline deep ensemble, evolutionary algorithm-optimized ensemble, ensemble formed via random search combined with greedy selection, and a BO ensemble using random initialization. Here, our results demonstrate superior performance of the developed BODE approach. In noise-free scenarios, BODE notably reduces incorrect aleatoric uncertainty and significantly enhances predictive accuracy. Under conditions of 5% and 10% Gaussian noise, BODE adaptively quantifies uncertainty proportional to data noise, achieving up to an 80% reduction in root mean square error compared to baseline methods and producing well-calibrated prediction intervals.

Bayesian optimization↗
DOE OSTI2023

Intensity of sample processing methods impacts wastewater SARS-CoV-2 whole genome amplicon sequencing outcomes

Wastewater SARS-CoV-2 surveillance has been deployed since the beginning of the COVID-19 pandemic to monitor the dynamics in virus burden in local communities. Genomic surveillance of SARS-CoV-2 in wastewater, particularly efforts aimed at whole genome sequencing for variant tracking and identification, are still challenging due to low target concentration, complex microbial and chemical background, and lack of robust nucleic acid recovery experimental procedures. The intrinsic sample limitations are inherent to wastewater and are thus unavoidable. Here, we use a statistical approach that couples correlation analyses to a random forest-based machine learning algorithm to evaluate potentially important factors associated with wastewater SARS-CoV-2 whole genome amplicon sequencing outcomes, with a specific focus on the breadth of genome coverage. We collected 182 composite and grab wastewater samples from the Chicago area between November 2020 to October 2021. Samples were processed using a mixture of processing methods reflecting different homogenization intensities (HA + Zymo beads, HA + glass beads, and Nanotrap), and were sequenced using one of the two library preparation kits (the Illumina COVIDseq kit and the QIAseq DIRECT kit). Technical factors evaluated using statistical and machine learning approaches include sample types, certain sample intrinsic features, and processing and sequencing methods. The results suggested that sample processing methods could be a predominant factor affecting sequencing outcomes, and library preparation kits was considered a minor factor. Finally, a synthetic SARS-CoV-2 RNA spike-in experiment was performed to validate the impact from processing methods and suggested that the intensity of the processing methods could lead to different RNA fragmentation

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

On the Relationship Between Shallow Cumulus Cloud Field Properties and Surface Solar Irradiance

Abstract Shallow cumulus clouds exhibit highly three‐dimensional (3‐D) spatial structure leading to complex variability in the surface solar irradiance (SSI) beneath. This variability is captured by the typically bimodal shape of the SSI probability density function (PDF). Using large eddy simulation to generate well‐resolved cloud fields and Monte Carlo 3‐D radiative transfer to reproduce realistic associated SSI PDFs, we seek direct relationships between the cloud field properties and the SSI PDF shape. Applying both random forest and artificial neural network algorithms, we find variations in the two modes of the SSI PDF are well predicted by just a handful of cloud field properties. The two algorithms utilize cloud properties similarly, with indistinguishable performance despite their different architectures. These results offer a marked improvement in realism relative to one‐dimensional radiative transfer while bypassing computationally expensive 3‐D radiative transfer, with immediate application to renewable energy assessments, and potential for several other geophysical applications.

58 GEOSCIENCES↗
DOE OSTI2024

Scaling whole-chip QAOA for higher-order ising spin glass models on heavy-hex graphs

Abstract We show that the quantum approximate optimization algorithm (QAOA) for higher-order, random coefficient, heavy-hex compatible spin glass Ising models has strong parameter concentration across problem sizes from 16 up to 127 qubits for p = 1 up to p = 5, which allows for computationally efficient parameter transfer of QAOA angles. Matrix product state (MPS) simulation is used to compute noise-free QAOA performance. Hardware-compatible short-depth QAOA circuits are executed on ensembles of 100 higher-order Ising models on noisy IBM quantum superconducting processors with 16, 27, and 127 qubits using QAOA angles learned from a single 16-qubit instance using the JuliQAOA tool. We show that the best quantum processors find lower energy solutions up to p = 2 or p = 3, and find mean energies that are about a factor of two off from the noise-free distribution. We show that p = 1 QAOA energy landscapes remain very similar as the problem size increases using NISQ hardware gridsearches with up to a 414 qubit processor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗