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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Robustness of Deep Learning Classification to Adversarial Input on GPUs: Asynchronous Parallel Accumulation Is a Source of Vulnerability

The ability of machine learning (ML) classification models to resist small, targeted input perturbations—known as adversarial attacks—is a key measure of their safety and reliability. We show that floating-point non associativity (FPNA) coupled with asynchronous parallel programming on GPUs is sufficient to result in misclassification, without any perturbation to the input. Additionally, we show that this misclassification is particularly significant for inputs close to the decision boundary and that standard adversarial robustness results may be overestimated up to 4.6 when not considering machine-level details. We first study a linear classifier, before focusing on standard Graph Neural Network (GNN) architectures and datasets used in robustness assessments. We develop a novel black-box attack using Bayesian optimization to discover external workloads that can change the instruction scheduling which bias the output of reductions on GPUs and reliably lead to misclassification. Motivated by these results, we present a new learnable permutation (LP) gradient-based approach to learning floating-point operation orderings that lead to misclassifications. The LP approach provides a worst-case estimate in a computationally efficient manner, avoiding the need to run identical experiments tens of thousands of times over a potentially large set of possible GPU states or architectures. Finally, using instrumentation-based testing, we investigate parallel reduction ordering across different GPU architectures under external background workloads, when utilizing multi-GPU virtualization, and when applying power capping. Our results demonstrate that parallel reduction ordering varies significantly across architectures under the first two conditions, substantially increasing the search space required to fully test the effects of this parallel scheduler-based vulnerability. These results and the methods developed here can help to include machine-level considerations into adversarial robustness assessments, which can make a difference in safety and mission critical applications.

Shanmugavelu, Sanjif [Maxeler Technologies, a Groq↗
DOE OSTI2017

Statistical sensitivity on right-handed currents in presence of eV scale sterile neutrinos with KATRIN

The KATRIN experiment aims to determine the absolute neutrino mass by measuring the endpoint region of the tritium β-spectrum. As a large-scale experiment with a sharp energy resolution, high source luminosity and low background it may also be capable of testing certain theories of neutrino interactions beyond the standard model (SM). An example of a non-SM interaction are right-handed currents mediated by right-handed W bosons in the left-right symmetric model (LRSM). In this extension of the SM, an additional SU(2){sub R} symmetry in the high-energy limit is introduced, which naturally includes sterile neutrinos and predicts the seesaw mechanism. In tritium β decay, this leads to an additional term from interference between left- and right-handed interactions, which enhances or suppresses certain regions near the endpoint of the beta spectrum. In this work, the sensitivity of KATRIN to right-handed currents is estimated for the scenario of a light sterile neutrino with a mass of some eV. This analysis has been performed with a Bayesian analysis using Markov Chain Monte Carlo (MCMC). The simulations show that, in principle, KATRIN will be able to set sterile neutrino mass-dependent limits on the interference strength. The sensitivity is significantly increased if the Q value of the β decay can be sufficiently constrained. However, the sensitivity is not high enough to improve current upper limits from right-handed W boson searches at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Bayesian inverse modeling of the atmospheric transport and emissions of a controlled tracer release from a nuclear power plant

Probability distribution functions (PDFs) of model inputs that affect the transport and dispersion of a trace gas released from a coastal California nuclear power plant are quantified using ensemble simulations, machine-learning algorithms, and Bayesian inversion. The PDFs are constrained by observations of tracer concentrations and account for uncertainty in meteorology, transport, diffusion, and emissions. Meteorological uncertainty is calculated using an ensemble of simulations of the Weather Research and Forecasting (WRF) model that samples five categories of model inputs (initialization time, boundary layer physics, land surface model, nudging options, and reanalysis data). The WRF output is used to drive tens of thousands of FLEXPART dispersion simulations that sample a uniform distribution of six emissions inputs. Machine-learning algorithms are trained on the ensemble data and used to quantify the sources of ensemble variability and to infer, via inverse modeling, the values of the 11 model inputs most consistent with tracer measurements. We find a substantial ensemble spread in tracer concentrations (factors of 10 to 10 3 ), most of which is due to changing emissions inputs (about 80%), though the cumulative effects of meteorological variations are not negligible. The performance of the inverse method is verified using synthetic observations generated from arbitrarily selected simulations. When applied to measurements from a controlled tracer release experiment, the inverse method satisfactorily determines the location, start time, duration and amount. In a 2 km × 2 km area of possible locations, the actual location is determined to within 200m. The start time is determined to within 5min out of 2h, and the duration to within 50min out of 4h. Over a range of release amounts of 10 to 1000kg, the estimated amount exceeds the actual amount of 146kg by only 32kg. The inversion also estimates probabilities of different WRF configurations. In conclusion, to best match the tracer observations, the highest-probability cases in WRF are associated with using a late initialization time and specific reanalysis data products.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Probabilistic Evaluation of Geoscientific Hypotheses with Geophysical Data: Application to Electrical Resistivity Imaging of a Fractured Bedrock Zone

As climate changes and populations grow, groundwater sustainability is becoming increasingly important. Groundwater models, based on a conceptual understanding of the subsurface structure, are crucial tools for making sustainable management decisions. Conceptual models of the subsurface are based on knowledge of geological processes, and, frequently, observations from geophysical data. A frequent problem in groundwater model development occurs when multiple geological phenomena could explain a single subsurface observation. Uncertainty in geophysical data makes it even more difficult to discern which explanations are consistent with the geophysics. Here, we present a framework for testing geological when a geological feature is observed in geophysical data, but its physical characteristics are uncertain. The framework builds on Popper-Bayes methods developed in previous work, and is applied to study a fractured bedrock zone in a mountainous watershed in southwest Colorado. First, we outline six hypotheses based on the geological history of the watershed. Then, using the proposed Popper-Bayes approach, we demonstrate that three of the six hypotheses are inconsistent with measured electrical resistivity data, even after accounting for uncertainty. Finally, we discuss the importance of the prior model, and how this framework for handling geophysical uncertainty can be applied in other settings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Estimation of inflow uncertainties in laminar hypersonic double-cone experiments

We propose herein a probabilistic framework for assessing the consistency of an experimental dataset, i.e., whether the stated experimental conditions are consistent with the measurements provided. In case the dataset is inconsistent, our framework allows one to hypothesize and test sources of inconsistencies. This is crucial in model validation efforts. The framework relies on Bayesian inference to estimate experimental settings deemed uncertain, from measurements deemed accurate. The quality of the inferred variables is gauged by its ability to reproduce held-out experimental measurements. We test the correctness of the framework on three double-cone experiments conducted in the CUBRC Inc.'s LENS-I shock tunnel, which have also been numerically simulated successfully. Thereafter, we use the framework to investigate two double-cone experiments (executed in the LENS-XX shock tunnel) which have encountered difficulties when used in model validation exercises. We detect an inconsistency with one of the LENS-XX experiments. In addition, we hypothesize two causes for our inability to simulate LEXS-XX experiments accurately and test them using our framework. We find that there is no single cause that explains all the discrepancies between model predictions and experimental data, but different causes explain different discrepancies, to larger or smaller extent. We end by proposing that uncertainty quantification methods be used more widely to understand experiments and characterize facilities, and we cite three different methods to do so, the third of which we present in this paper.

Thermophysics↗
DOE OSTI2019

Probing Blazar Emission Processes with Optical/Gamma-Ray Flare Correlations

We report that even with several thousand Fermi-Large Area Telescope (LAT) blazar detections, the γ-ray emission mechanism is poorly understood. We explore correlated optical/γ-ray flux variations for 178 Fermi-LAT blazars regularly monitored by the Katzman Automatic Imaging Telescope, the Small and Moderate Aperture Research Telescope System, and the Steward Observatory. Out of the 178 sources, 121 show a measurable (>1σ) discrete correlation function peak. Using the derived time lags and Bayesian block light-curve decompositions, we measure the fraction of common and orphan flares between the two bands. After accounting for sampling and sensitivity limitations we quantify for the first time the true orphan flare rates of optical and γ-ray flares: 54.5% of optical and 20% of γ-ray flares are orphan events. Both the intraband temporal relation and the small orphan γ-ray flare fraction point toward leptonic processes as the likely mechanisms for the high-energy emission. Motivated to discriminate between synchrotron self-Compton (SSC) and external-Compton dominance in individual sources, we use the flux–flux variations to determine the slope m of the log f opt –log f γ dependence. The slope distribution suggests a bimodal population with high and intermediate synchrotron peak objects showing larger m than low synchrotron peak objects. We find that m is naturally decreased through pollution from the orphan (typically optical) flares and develop a method to statistically recover, given the sources' measured orphan flare rate, the intrinsic m. Finally, while source classes show composite behavior, the majority of BL Lac objects favor m = 2, indicating an SSC origin for the γ-rays. No preference for either m is found in flat spectrum radio quasars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Efficient Subset Simulation using Hamiltonian Neural Network enhanced Markov Chain Monte Carlo Methods

The Monte Carlo method delivers an unbiased estimate of the probability of failure. However, the variance of the estimate depends on the number of evaluated samples. This number must be very large for estimations of a low probability of failure. If the evaluation of each sample is computationally expensive, the crude Monte Carlo simulation strategy is impracticable. Therefore, subset simulations are used to reduce the required number of evaluations. Subset simulations require a Markov Chain Monte Carlo sampler, such as the random walk Metropolis-Hastings algorithm. The algorithm, however, struggles with sampling in low-probability regions, especially if they are narrow. As a consequence, advanced Markov Chain Monte Carlo simulations have been developed. In particular, the Hamiltonian Monte Carlo method explores the target distribution rapidly. Driven by the idea of Hamiltonian dynamics, this sampler provides a non-random walk through the target distribution. The incorporation of subset simulation and Hamiltonian Monte Carlo methods has shown promising results for reliability analysis. One downside of the Hamiltonian Monte Carlo method is that gradient evaluations are computationally expensive, especially when dealing with high-dimensional problems and evaluating long trajectories. We show that integrating Hamiltonian neural networks in Hamiltonian Monte Carlo simulations significantly speeds up the sampling task. Furthermore, the enhancement of adaptive trajectory length within the Hamiltonian Monte Carlo results in the efficient proposal of the following states. Based on this recent enhancement, we provide a fast sampling strategy for subset simulations using Hamiltonian neural networks to replace the evaluation of the gradient and significantly speed up the Hamiltonian Monte Carlo simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Steve: A Hierarchical Bayesian Model for Supernova Cosmology

Here, we present a new Bayesian hierarchical model (BHM) named Steve for performing Type Ia supernova (SN Ia) cosmology fits. This advances previous works by including an improved treatment of Malmquist bias, accounting for additional sources of systematic uncertainty, and increasing numerical efficiency. Given light-curve fit parameters, redshifts, and host-galaxy masses, we fit Steve simultaneously for parameters describing cosmology, SN Ia populations, and systematic uncertainties. Selection effects are characterized using Monte Carlo simulations. We demonstrate its implementation by fitting realizations of SN Ia data sets where the SN Ia model closely follows that used in Steve. Next, we validate on more realistic SNANA simulations of SN Ia samples from the Dark Energy Survey and low-redshift surveys (DES Collaboration et al. 2018). These simulated data sets contain more than 60,000 SNe Ia, which we use to evaluate biases in the recovery of cosmological parameters, specifically the equation of state of dark energy, w. This is the most rigorous test of a BHM method applied to SN Ia cosmology fitting and reveals small w biases that depend on the simulated SN Ia properties, in particular the intrinsic SN Ia scatter model. This w bias is less than 0.03 on average, less than half the statistical uncertainty on w. These simulation test results are a concern for BHM cosmology fitting applications on large upcoming surveys; therefore, future development will focus on minimizing the sensitivity of Steve to the SN Ia intrinsic scatter model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

CONCURRENT, CONDENSED STEIN VARIATIONAL GRADIENT DESCENT FOR UNCERTAINTY QUANTIFICATION OF NEURAL NETWORKS

In this work, we propose a Stein variational gradient descent (SVGD) method to concurrently sparsify, train, and provide uncertainty quantification (UQ) of a complexly parameterized model, such as a neural network (NN). It employs a graph reconciliation and condensation process to reduce complexity and increase similarity in the Stein ensemble of parameterizations. Therefore, the proposed concurrent, condensed SVGD (ccSVGD) method can provide UQ on parameters, not just outputs. Furthermore, the parameter reduction speeds up the convergence of the Stein gradient descent as it reduces the combinatorial complexity by aligning and differentiating the sensitivity to parameters. These properties are demonstrated with an illustrative example and an application to a mechanical response representation problem in solid mechanics.

42 ENGINEERING↗
DOE OSTI2024

Structural mode coupling in perovskite oxides using hypothesis-driven active learning

Abstract Finding the ground-state structure with minimum energy is paramount to designing any material. In ABO 3 -type perovskite oxides with Pnma symmetry, the lowest energy phase is driven by an inherent trilinear coupling between the two primary order parameters such as rotation and tilt with antiferroelectric displacement of the A-site cations as established via hybrid improper ferroelectric mechanism. Conventionally, finding the relevant mode coupling driving phase transition requires performing first-principles calculations which is computationally time-consuming as well as expensive. It involves following an intuitive iterative hit and trial method of (a) adding two or multiple mode vectors, followed by (b) evaluating which combination would lead to the ground-state energy. In this study, we show how a hypothesis-driven active learning framework can identify suitable mode couplings within the Landau free energy expansion with minimal information on amplitudes of modes for a series of double perovskite oxides with A-site layered, columnar and rocksalt ordering. This scheme is expected to be applicable universally for understanding atomistic mechanisms derived from various structural mode couplings behind functionalities, for e.g. polarization, magnetization and metal–insulator transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Surrogate models for linear response

Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by building excitations on top of the mean-field vacuum; however, its high computational cost limits model calibration and uncertainty quantification studies. Here, we present two complementary QRPA surrogate models and apply them to study response functions of finite nuclei. One is a reduced-order model that exploits the underlying QRPA structure, while the other utilizes the recently developed parametric matrix model algorithm to construct a map between the system’s Hamiltonian and observables. Our benchmark applications, the calculation of the electric dipole polarizability of 180 Yb and the 𝛽-decay half-life of 80 Ni, show that both emulators can achieve 0.1%–1% accuracy while offering a 6–7 orders of magnitude speedup compared to state-of-the-art QRPA solvers. These results demonstrate that the developed QRPA emulators are well positioned to enable Bayesian calibration and large-scale studies of computationally expensive physics models describing the properties of many-body systems.

Beta decay↗
DOE OSTI2016

Variational Bayesian strategies for high-dimensional, stochastic design problems

This paper is concerned with a lesser-studied problem in the context of model-based, uncertainty quantification (UQ), that of optimization/design/control under uncertainty. The solution of such problems is hindered not only by the usual difficulties encountered in UQ tasks (e.g. the high computational cost of each forward simulation, the large number of random variables) but also by the need to solve a nonlinear optimization problem involving large numbers of design variables and potentially constraints. We propose a framework that is suitable for a class of such problems and is based on the idea of recasting them as probabilistic inference tasks. To that end, we propose a Variational Bayesian (VB) formulation and an iterative VB–Expectation-Maximization scheme that is capable of identifying a local maximum as well as a low-dimensional set of directions in the design space, along which, the objective exhibits the largest sensitivity. We demonstrate the validity of the proposed approach in the context of two numerical examples involving thousands of random and design variables. In all cases considered the cost of the computations in terms of calls to the forward model was of the order of 100 or less. The accuracy of the approximations provided is assessed by information-theoretic metrics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Denser sampling of the Rosette Nebula with Faraday rotation measurements: Improved estimates of magnetic fields in H ii regions

We report Faraday rotation measurements of 11 extragalactic radio sources with lines of sight through the Rosette Nebula, a prominent H ii region associated with the star cluster NGC 2244. The goal of these measurements is to better determine the strength and structure of the magnetic field in the nebula. We calculate the rotation measure (RM) through two methods, a least-squares fit to χ(λ{sup 2}) and Rotation Measure Synthesis. In conjunction with our results from Savage et al., we find an excess RM due to the shell of the nebula of +40 to +1200 rad m{sup −2} above a background RM of +147 rad m{sup −2}. We discuss two forms of a simple shell model intended to reproduce the magnitude of the observed RM as a function of distance from the center of the Rosette Nebula. The models represent different physical situations for the magnetic field within the shell of the nebula. The first assumes that there is an increase in the magnetic field strength and plasma density at the outer radius of the H ii region, such as would be produced by a strong magnetohydrodynamic shock wave. The second model assumes that any increase in the RM is due solely to an increase in the density, and the Galactic magnetic field is unaffected in the shell. We employ a Bayesian analysis to compare the two forms of the model. The results of this analysis were inconclusive, although the model without amplification of the interstellar magnetic field is weakly favored.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Correlation Between Weather Alerts and Grid Component Failures for Grid Alert

Weather events cause most grid failures. Often, we even get notifications on our phones to take cover or be prepared for an imminent event. If electric grid utilities had a similar warning that also included probable scenarios and the equipment involved, they could prepare and minimize the effects. Recent research at Idaho National Laboratory into electric grid risk analysis methods resulted in a tool that allows for the development of the most likely scenarios given failure probabilities of grid components. INL has a project with the U.S. Department of Energy’s Cybersecurity, Energy Security, and Emergency Response (CESER) program to develop a Grid Alert application that receives messages from the existing emergency alert system, filters and determines components possibly affected by the emergency event, calculates probable scenarios uses MASTERRI and then notifies the utility if there is significant risk. Historical failure data of elements that comprise the U.S. electric grid have been compiled by utilities and organizations such as the international regulatory body North American Electric Reliability Corporation (NERC). Nominal failure rates are obtained from this data. To make this tool possible, estimated failure rates are needed for different component types given the alert type, severity, and location. Historic weather-related grid element failures are correlated with historic weather events from Integrated Public Alert & Warning System (IPAWS). These correlated events and failures are used along with Bayesian updates from the historical norms to provide a modified failure rate for grid elements in the alert areas and calculate probable scenarios. This discusses the Grid Alert project plan but focuses on the data gathered and process used in determining failure rates for possible grid failure scenarios.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

BeyondPlanck X. Bandpass and beam leakage corrections

We discuss the treatment of bandpass and beam leakage corrections in the Bayesian BeyondPlanck CMB analysis pipeline as applied to the Planck LFI measurements. As a preparatory step, we first apply three corrections to the nominal LFI bandpass profiles including removal of a known systematic effect in the ground measuring equipment at 61 GHz; smoothing of standing wave ripples; and edge regularization. The main net impact of these modifications is an overall shift in the 70 GHz bandpass of +0.6 GHz; we argue that any analysis of LFI data products, either from Planck or BeyondPlanck, should use these new bandpasses. In addition, we fit a single free bandpass parameter for each radiometer of the form Δ i = Δ 0 + $δ$ i , where Δ 0 represents an absolute frequency shift per frequency band and $δ$i is a relative shift per detector. The absolute correction is only fitted at 30 GHz with a full $\chi$ 2 -based likelihood, resulting in a correction of Δ 30 = 0.24 ± 0.03 GHz. The relative corrections are fitted using a spurious map approach, fundamentally similar to the method pioneered by the WMAP team, but without introducing many additional degrees of freedom. All bandpass parameters are sampled using a standard Metropolis sampler within the main BeyondPlanck Gibbs chain, and bandpass uncertainties are thus propagated to all other data products in the analysis. In total, we find that our bandpass model significantly reduces leakage effects. For beam leakage corrections, we adopt the official Planck LFI beam estimates without additional degrees of freedom, and only marginalize over the underlying sky model. We note that this is the first-time leakage from beam mismatch has been included for Planck LFI maps.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

D-Guaranteed Discrimination of Statistical Hypotheses: a Review of Results and Unsolved Problems

We compare two sequential d-guaranteed tests and an optimal d-guaranteed test based on a fixed number of observations with respect to the average number of observations within the most accepted practical applications of Bayesian probabilistic models. We consider the sequential “first skipping” test, the sequential locally efficient test based on the score statistic, and the test based on a fixed number of observations that minimizes the necessary sample size. We study various characteristics of these tests connected with the number of observations within three probabilistic models, namely, the normal (ϑ, σ{sup 2}) distribution of the observed random variable and the normal a priori distribution of ϑ with fixed σ{sup 2}; the exponential distribution with the intensity parameter ϑ and the a priori gamma distribution of ϑ; and the Bernoulli sampling with the success probability ϑ and the a priori beta distribution of ϑ. We discuss the connection of the d-posterior approach with the compound decision problem as applied to the analysis of data provided by microchips (when the false discovery rate, or FDR, for short, is treated as the d-risk of the first kind). We present the vast data on characteristics of the mentioned tests obtained by the method of mathematical modeling in several tables. We discuss unsolved problems of the d-guaranteed discrimination of hypotheses with the minimal number of observations and approaches to their solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

In Situ Inference for Earth System Predictability

Focal Area: Focal Area 3: Insight gleaned from complex simulated data using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI. Science Challenge: An understanding of future evolution in precipitation extremes is critical to numerous DOE mission questions. Extreme events are by nature short time-scale events that are difficult to diagnose in available model data. Accurate modeling of extreme events necessarily requires high spatial resolution at the storm scale locally. However, the environment in which storms grow is dependent on global, remote, processes. These complex spatiotemporal relationships are impossible to diagnose at resolutions required to accurately model storms responsible for extreme precipitation. At exascale, climate simulations will produce results at fine enough resolution to investigate these relationships. However, the resulting data from these simulations will be far too large to save for post-simulation analysis. We advocate for fitting statistical models inside the simulations as they run, a context known as in situ, which will facilitate scientific investigations using the full fine-scale data stream. Figure 1 shows an example of the type of model we could consider, a Bayesian hierarchical spatial regression model. Precipitation extremes at each grid cell are modeled using extreme value distributions. Since extremes are rare, fitting models to individual grid cells can result in high variance and poor estimates. Instead, the model can be made more robust by smoothing the parameters of the extreme value model across space. Additionally, the parameters themselves can be functionally linked to other variables elsewhere in the simulation. Thus, we can use the fine-scale data to build more robust models for extremes that link extreme behavior to other climate patterns.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Interpolating between small- and large-$\mathscr{g}$ expansions using Bayesian model mixing

Bayesian model mixing (BMM) is a statistical technique that can be used to combine models that are predictive in different input domains into a composite distribution that has improved predictive power over the entire input space. We explore the application of BMM to the mixing of two expansions of a function of a coupling constant $\mathscr{g}$ that are valid at small and large values of $\mathscr{g}$ respectively. This type of problem is quite common in nuclear physics, where physical properties are straightforwardly calculable in strong and weak interaction limits or at low and high densities or momentum transfers, but difficult to calculate in between. Interpolation between these limits is often accomplished by a suitable interpolating function, e.g., Padé approximants, but it is then unclear how to quantify the uncertainty of the interpolant. We address this problem in the simple context of the partition function of zero-dimensional Φ 4 theory, for which the (asymptotic) expansion at small $\mathscr{g}$ and the (convergent) expansion at large $\mathscr{g}$ are both known. We consider three mixing methods: linear mixture BMM, localized bivariate BMM, and localized multivariate BMM with Gaussian processes. Here, we find that employing a Gaussian process in the intermediate region between the two predictive models leads to the best results of the three methods. The methods and validation strategies we present here should be generalizable to other nuclear physics settings.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗