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At least 883 records · Page 49

Clinical evaluation of the iterative metal artifact reduction algorithm for CT simulation in radiotherapy

Purpose: To clinically evaluate an iterative metal artifact reduction (IMAR) algorithm prototype in the radiation oncology clinic setting by testing for accuracy in CT number retrieval, relative dosimetric changes in regions affected by artifacts, and improvements in anatomical and shape conspicuity of corrected images. Methods: A phantom with known material inserts was scanned in the presence/absence of metal with different configurations of placement and sizes. The relative change in CT numbers from the reference data (CT with no metal) was analyzed. The CT studies were also used for dosimetric tests where dose distributions from both photon and proton beams were calculated. Dose differences and gamma analysis were calculated to quantify the relative changes between doses calculated on the different CT studies. Data from eight patients (all different treatment sites) were also used to quantify the differences between dose distributions before and after correction with IMAR, with no reference standard. A ranking experiment was also conducted to analyze the relative confidence of physicians delineating anatomy in the near vicinity of the metal implants. Results: IMAR corrected images proved to accurately retrieve CT numbers in the phantom study, independent of metal insert configuration, size of the metal, and acquisition energy. For plastic water, the mean difference between corrected images and reference images was −1.3 HU across all scenarios (N = 37) with a 90% confidence interval of [−2.4, −0.2] HU. While deviations were relatively higher in images with more metal content, IMAR was able to effectively correct the CT numbers independent of the quantity of metal. Residual errors in the CT numbers as well as some induced by the correction algorithm were found in the IMAR corrected images. However, the dose distributions calculated on IMAR corrected images were closer to the reference data in phantom studies. Relative spatial difference in the dose distributions in the regions affected by the metal artifacts was also observed in patient data. However, in absence of a reference ground truth (CT set without metal inserts), these differences should not be interpreted as improvement/deterioration of the accuracy of calculated dose. With limited data presented, it was observed that proton dosimetry was affected more than photons as expected. Physicians were significantly more confident contouring anatomy in the regions affected by artifacts. While site specific preferences were detected, all indicated that they would consistently use IMAR corrected images. Conclusions: IMAR correction algorithm could be readily implemented in an existing clinical workflow upon commercial release. While residual errors still exist in IMAR corrected images, these images present with better overall conspicuity of the patient/phantom geometry and offer more accurate CT numbers for improved local dosimetry. The variety of different scenarios included herein attest to the utility of the evaluated IMAR for a wide range of radiotherapy clinical scenarios.

60 APPLIED LIFE SCIENCES↗

Self-interaction correction in water–ion clusters

We study the importance of self-interaction errors in density functional approximations for various water–ion clusters. We have employed the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to describe binding energies of hydrogen-bonded water–ion clusters, i.e., water–hydronium, water– hydroxide, water–halide, as well as non-hydrogen-bonded water–alkali clusters. In the hydrogen-bonded water–ion clusters, the building blocks are linked by hydrogen atoms, although the links are much stronger and longer-ranged than the normal hydrogen bonds between water molecules, because the monopole on the ion interacts with both permanent and induced dipoles on the water molecules. We find that self-interaction errors overbind the hydrogen-bonded water– ion clusters and that FLOSIC reduces the error and brings the binding energies into closer agreement with higher–level calculations. Here, the non-hydrogen-bonded water–alkali clusters are not significantly affected by self-interaction errors. Self-interaction corrected PBE predicts the lowest mean unsigned error in binding energies (≤ 50 meV/H 2 O) for hydrogen-bonded water–ion clusters. Self-interaction errors are also largely dependent on the cluster size, and FLOSIC does not accurately capture the subtle variation in all clusters, indicating the need for further refinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems

An Elongation-counterpoise (ELG-CP) method was developed for performing accurate and efficient interaction energy analysis and correcting the basis set superposition error (BSSE) in biosystems. The method was achieved by combining our developed ab initio O(N) elongation method with the conventional counterpoise method proposed for solving the BSSE problem. As a test, the ELG-CP method was applied to the analysis of the DNAs’ inter-strands interaction energies with respect to the alkylation-induced base pair mismatch phenomenon that causes a transition from G⋯C to A⋯T. It was found that the ELG-CP method showed high efficiency (nearly linear-scaling) and high accuracy with a negligibly small energy error in the total energy calculations (in the order of 10{sup −7}–10{sup −8} hartree/atom) as compared with the conventional method during the counterpoise treatment. Furthermore, the magnitude of the BSSE was found to be ca. −290 kcal/mol for the calculation of a DNA model with 21 base pairs. This emphasizes the importance of BSSE correction when a limited size basis set is used to study the DNA models and compare small energy differences between them. In this work, we quantitatively estimated the inter-strands interaction energy for each possible step in the transition process from G⋯C to A⋯T by the ELG-CP method. It was found that the base pair replacement in the process only affects the interaction energy for a limited area around the mismatch position with a few adjacent base pairs. From the interaction energy point of view, our results showed that a base pair sliding mechanism possibly occurs after the alkylation of guanine to gain the maximum possible number of hydrogen bonds between the bases. In addition, the steps leading to the A⋯T replacement accompanied with replications were found to be unfavorable processes corresponding to ca. 10 kcal/mol loss in stabilization energy. The present study indicated that the ELG-CP method is promising for performing effective interaction energy analyses in biosystems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterizing the Impact of Soft Errors Affecting Floating-point ALUs using RTL-level Fault Injection

Strategies to detect, correct, or mitigate the impact of soft errors rely on errors-injection experiments. For efficient evaluation, such experiments typically inject errors in software by sampling errors from a candidate distribution. Most often, these strategies randomly select and flip one bit in the output of an instruction. While single-bit flips might constitute a meaningful model for errors affecting hardware, the appropriateness of this model for software-based errors has not been studied. In this paper, we study the manifestation of errors in the output registers due to errors affecting candidate instructions executed by floating point ALUs. We inject single-bit flips into the RTL descriptions of floating point ALUs and analyze the differences between anticipated and observed outputs when executing floating-point addition, subtraction, multiplication, and division. We choose the operands for these instructions randomly and from operands observed in five benchmarks. We observe a rich distribution of errors in the output and analyze their implications for software-based fault-injection campaigns.

Subasi, Omer↗

Perdew-Zunger self-interaction correction: How wrong for uniform densities and large- Z atoms?

Semilocal density functionals for the exchange-correlation energy of a many-electron system cannot be exact for all one-electron densities. In 1981, Perdew and Zunger (PZ) subtracted the fully nonlocal self-interaction error orbital-by-orbital, making the corrected functional exact for all collections of separated one-electron densities and making no correction to the exact functional. Although the PZ self-interaction correction (SIC) eliminates many errors of semilocal functionals, it is often worse for equilibrium properties of sp-bonded molecules and solids. Nonempirical semilocal functionals are usually designed to be exact for electron gases of uniform density and, thus, also make 0% error for neutral atoms in the limit of large atomic number Z, but PZ SIC is not so designed. For localized SIC orbitals, we show analytically that the local spin density approximation (LSDA)-SIC correlation energy per electron of the uniform gas in the high-density limit makes an error of -50% in the spin-unpolarized case and -100% in the fully spin-polarized case. Then we extrapolate from the Ne, Ar, Kr, and Xe atoms to estimate the relative errors of the PZ SIC exchange-correlation energies (with localized SIC orbitals) in the limit of large atomic number: about +5.5% for the LSDA-SIC and about -3.5% for nonempirical generalized gradient [Perdew-Burke-Ernzerhof (PBE)-SIC] and meta-generalized gradient strongly constrained and appropriately normed (SCAN)-SIC approximations. Finally, the SIC errors are considerably larger than those that have been estimated for LSDA-SIC by approximating the localized SIC orbitals for the uniform gas and may explain the errors of PZ SIC for equilibrium properties, opening the door to a generalized SIC that is more widely accurate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Center-of-Mass Corrections in Associated Particle Imaging

Associated particle imaging (API) utilizes the inelastic scattering of neutrons produced in deuterium-tritium (DT) fusion reactions to obtain 3-D isotopic distributions within an object. The locations of the inelastic scattering centers are calculated by measuring the arrival time and position of the associated alpha particle produced in the fusion reactions, and the arrival time of the prompt gamma created in the neutron scattering event. While the neutron and its associated particle move in opposite directions in the center-of-mass (COM) system, in the laboratory system the angle is slightly less than 180°, and the COM movement must be taken into account in the reconstruction of the scattering location. Furthermore, the fusion reactions are produced by ions of different momenta, and thus the COM velocity varies, resulting in an uncertainty in the reconstructed positions. In this article, we analyze the COM corrections to this reconstruction by simulating the energy loss of beam ions in the target material and identifying sources of uncertainty in these corrections. Here we show that an average COM velocity calculated using the ion beam direction and energy can be used in the reconstruction and discuss errors as a function of ion beam energy, composition, and alpha detection location. When accounting for the COM effect, the mean of the reconstructed locations can be considered a correctable systematic error leading to a shift/tilt in the reconstruction. However, the distribution of reconstructed locations also have a spread that will introduce an error in the reconstruction that cannot be corrected. In this article, we will use the known stopping powers of ions in materials and reaction cross sections to examine the reconstruction uncertainties. We also discuss the impact of this effect on our API system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Error modeling for surrogates of dynamical systems using machine learning: Machine-learning-based error model for surrogates of dynamical systems

A machine learning–based framework for modeling the error introduced by surrogate models of parameterized dynamical systems is proposed. The framework entails the use of high-dimensional regression techniques (eg, random forests, and LASSO) to map a large set of inexpensively computed “error indicators” (ie, features) produced by the surrogate model at a given time instance to a prediction of the surrogate-model error in a quantity of interest (QoI). This eliminates the need for the user to hand-select a small number of informative features. The methodology requires a training set of parameter instances at which the time-dependent surrogate-model error is computed by simulating both the high-fidelity and surrogate models. Using these training data, the method first determines regression-model locality (via classification or clustering) and subsequently constructs a “local” regression model to predict the time-instantaneous error within each identified region of feature space. We consider 2 uses for the resulting error model: (1) as a correction to the surrogate-model QoI prediction at each time instance and (2) as a way to statistically model arbitrary functions of the time-dependent surrogate-model error (eg, time-integrated errors). We then apply the proposed framework to model errors in reduced-order models of nonlinear oil-water subsurface flow simulations, with time-varying well-control (bottom-hole pressure) parameters. The reduced-order models used in this work entail application of trajectory piecewise linearization in conjunction with proper orthogonal decomposition. Moreover, when the first use of the method is considered, numerical experiments demonstrate consistent improvement in accuracy in the time-instantaneous QoI prediction relative to the original surrogate model, across a large number of test cases. When the second use is considered, results show that the proposed method provides accurate statistical predictions of the time- and well-averaged errors.

97 MATHEMATICS AND COMPUTING↗

Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning

Machine learning (ML) offers an attractive method for making predictions about molecular systems while circumventing the need to run expensive electronic structure calculations. Once trained on ab initio data, the promise of ML is to deliver accurate predictions of molecular properties that were previously computationally infeasible. In this work, we develop and train a graph neural network model to correct the basis set incompleteness error (BSIE) between a small and large basis set at the RHF and B3LYP levels of theory. Our results show that, when compared to fitting to the total potential, an ML model fitted to correct the BSIE is better at generalizing to systems not seen during training. We test this ability by training on single molecules while evaluating on molecular complexes. We also show that ensemble models yield better behaved potentials in situations where the training data is insufficient. However, even when only fitting to the BSIE, acceptable performance is only achieved when the training data sufficiently resemble the systems one wants to make predictions on. As a result, the test error of the final model trained to predict the difference between the cc-pVDZ and cc-pV5Z potential is 0.184 kcal/mol for the B3LYP density functional, and the ensemble model accurately reproduces the large basis set interaction energy curves on the S66x8 dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analyzing rotational bands in odd-mass nuclei using effective field theory and Bayesian methods

We recently developed an Effective Field Theory (EFT) for rotational bands in odd-mass nuclei. Here we use EFT expressions to perform a Bayesian analysis of data on the rotational energy levels of 99 Tc, 155,157 Gd, 159 Dy, 167,169 Er, 167,169 Tm, 183 W, 235 U and 239 Pu. The error model in our Bayesian analysis includes both experimental and EFT truncation uncertainties. It also accounts for the fact that low-energy constants (LECs) at even and odd orders are expected to have different sizes. We use Markov Chain Monte Carlo (MCMC) sampling to explore the joint posterior of the EFT and error-model parameters and show both the LECs and the breakdown scale can be reliably determined. We extract the LECs up to fourth order in the EFT and find that, provided we correctly account for EFT truncation errors in our likelihood, results for lower-order LECs are stable as we go to higher orders. LEC results are also stable with respect to the addition of higher-energy data. We extract the expansion parameter for all the nuclei listed above and find a clear correlation between the extracted and the expected value of the inverse breakdown scale, W, based on the single-particle and vibrational energy scales. However, the W that actually determines the convergence of the EFT expansion is markedly smaller than would be naively expected based on those scales.

EFT↗

InSAR Time Series Analysis of L-Band Wide-Swath SAR Data Acquired by ALOS-2

We present that operating at L-band (24 cm wavelength) in wide-swath modes is one of the characteristics of the new and next generation satellite synthetic aperture radar (SAR) missions. After 3 years of operation, the Japan Aerospace Exploration Agency Advanced Land Observing Satellite-2 (ALOS-2) satellite has acquired a wealth of L-band wide-swath SAR data over many areas using its ScanSAR mode. We present interferometry SAR (InSAR) time series analysis results from ALOS-2 ScanSAR data. We analyze the possible error sources in the InSAR and correct them if possible. We present different time series analysis results including azimuth frequency modulation rate error, line of sight (LOS) ionospheric phase, azimuth shift caused by the ionosphere, and LOS displacement processed using both full-aperture and burst-by -burst workflows. The final InSAR LOS displacement time series result reveals both large-scale tectonic and small-scale anthropogenic deformation components. In conclusion, the results demonstrate the potential for measuring continental or even global-scale tectonic deformation and illustrate the promise of upcoming L-band wide-swath SAR missions, such as the NASA-ISRO SAR mission.

47 OTHER INSTRUMENTATION↗

A sixth order Mehrstellen scheme with an application to the Method of Local Corrections for the 3D Poisson equation

We present a sixth order finite difference scheme for Poisson’s equation when discretized with the compact 27-point stencil based on Mehrstellen corrections of the forcing function term f. Our approach results in a sixth order accurate solution error as opposed to a fourth-order error imposed by the classical Mehrstellen correction for the 19-point and 27-point stencils. The present study is a continuation of former work of Spotz and Carey (1996) on compact finite difference schemes for Poisson’s equation where sixth order convergence may be obtained under the assumption that the fourth order derivatives of f are determined analytically. Specifically, we show that sixth order convergence can still be attained when only values of f at grid points are available. The sixth order Mehrstellen scheme is further coupled with a Method of Local Corrections (MLC) 3D Poisson solver improving to sixth order accuracy the results reported in Kavouklis and Colella (2019). The MLC test case considered involves an adaptive grid that comprises 7.5 billion cells.

97 MATHEMATICS AND COMPUTING↗

Improving Lidar Turbulence Estimates for Wind Energy

Remote sensing devices (e.g., lidars) are quickly becoming a cost-effective and reliable alternative to meteorological towers for wind energy applications. Although lidars can measure mean wind speeds accurately, these devices measure different values of turbulence intensity (TI) than an instrument on a tower. In response to these issues, a lidar TI error reduction model was recently developed for commercially available lidars. The TI error model first applies physics-based corrections to the lidar measurements, then uses machine-learning techniques to further reduce errors in lidar TI estimates. The model was tested at two sites in the Southern Plains where vertically profiling lidars were collocated with meteorological towers. This presentation primarily focuses on the physics-based corrections, which include corrections for instrument noise, volume averaging, and variance contamination. As different factors affect TI under different stability conditions, the combination of physical corrections applied in L-TERRA changes depending on the atmospheric stability during each 10-minute time period. This stability-dependent version of L-TERRA performed well at both sites, reducing TI error and bringing lidar TI estimates closer to estimates from instruments on towers. However, there is still scatter evident in the lidar TI estimates, indicating that there are physics that are not being captured in the current version of L-TERRA. Two options are discussed for modeling the remainder of the TI error physics in L-TERRA: machine learning and lidar simulations. Lidar simulations appear to be a better approach, as they can help improve understanding of atmospheric effects on TI error and do not require a large training data set.

17 WIND ENERGY↗

Towards First Principles-Based Prediction of Highly Accurate Electrochemical Pourbaix Diagrams

Electrochemical potential/pH (Pourbaix) diagrams underpin many aqueous electrochemical processes and are central to the identification of stable phases of metals for processes ranging from electrocatalysis to corrosion. Even though standard DFT calculations are potentially powerful tools for the prediction of such diagrams, inherent errors in the description of transition metal (hydroxy)oxides, together with neglect of van der Waals interactions, have limited the reliability of such predictions for even the simplest pure metal bulk compounds, and corresponding predictions for more complex alloy or surface structures are even more challenging. In the present work, through synergistic use of a Hubbard U correction, a state-of-the-art dispersion correction, and a water-based bulk reference state for the calculations, these errors are systematically corrected. The approach describes the weak binding that occurs between hydroxyl-containing functional groups in certain compounds in Pourbaix diagrams, corrects for self-interaction errors in transition metal compounds, and reduces residual errors on oxygen atoms by preserving a consistent oxidation state between the reference state, water, and the relevant bulk phases. The strong performance is illustrated on a series of bulk transition metal (Mn, Fe, Co and Ni) hydroxides, oxyhydroxides, binary, and ternary oxides, where the corresponding thermodynamics of redox and (de)hydration are described with standard errors of 0.04 eV per (reaction) formula unit. The approach further preserves accurate descriptions of the overall thermodynamics of electrochemically-relevant bulk reactions, such as water formation, which is an essential condition for facilitating accurate analysis of reaction energies for electrochemical processes on surfaces. The overall generality and transferability of the scheme suggests that it may find useful application in the construction of a broad array of electrochemical phase diagrams, including both bulk Pourbaix diagrams and surface phase diagrams of interest for corrosion and electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

EWPD in the SMEFT to dimension eight

We calculate the O H † H 2 / Λ 4 corrections to LEP electroweak precision data using the geometric formulation of the Standard Model Effective Field Theory (SMEFT). We report our results in simple-to-use interpolation tables that allow the interpretation of this data set to dimension eight for the first time. We demonstrate the impact of these previously unknown terms in the case of a general analysis in the SMEFT, and also in the cases of two distinct models matched to dimension eight. Neglecting such dimension-eight corrections to LEP observables introduces a theoretical error in SMEFT studies. We report some preliminary studies defining such a theory error, explicitly demonstrating the effect of previously unknown dimension-eight SMEFT corrections on LEP observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Virtual sensors for robust on-line monitoring (OLM) and Diagnostics

Unscheduled shutdown of nuclear power facilities for recalibration and replacement of faulty sensors can be expensive and disruptive to grid management. In this work, we present virtual (software) sensors that can replace a faulty physical sensor for a short duration thus allowing recalibration to be safely deferred to a later time. The virtual sensor model uses a Gaussian process model to process input data from redundant and other nearby sensors. Predicted data includes uncertainty bounds including spatial association uncertainty and measurement noise and error. Using data from an instrumented cooling water flow loop testbed, the virtual sensor model has predicted correct sensor measurements and the associated error corresponding to a faulty sensor.

Analytical study↗

Assessing the accuracy of microwave radiometers and radio acoustic sounding systems for wind energy applications

To assess current remote-sensing capabilities for wind energy applications, a remote-sensing system evaluation study, called XPIA (eXperimental Planetary boundary layer Instrument Assessment), was held in the spring of 2015 at NOAA's Boulder Atmospheric Observatory (BAO) facility. Several remote-sensing platforms were evaluated to determine their suitability for the verification and validation processes used to test the accuracy of numerical weather prediction models. The evaluation of these platforms was performed with respect to well-defined reference systems: the BAO's 300 m tower equipped at six levels (50, 100, 150, 200, 250, and 300 m) with 12 sonic anemometers and six temperature ( T ) and relative humidity (RH) sensors; and approximately 60 radiosonde launches. In this study we first employ these reference measurements to validate temperature profiles retrieved by two co-located microwave radiometers (MWRs) as well as virtual temperature ( T v ) measured by co-located wind profiling radars equipped with radio acoustic sounding systems (RASSs). Results indicate a mean absolute error (MAE) in the temperature retrieved by the microwave radiometers below 1.5 K in the lowest 5?km of the atmosphere and a mean absolute error in the virtual temperature measured by the radio acoustic sounding systems below 0.8 K in the layer of the atmosphere covered by these measurements (up to approximately 1.6-2 km). We also investigated the benefit of the vertical velocity correction applied to the speed of sound before computing the virtual temperature by the radio acoustic sounding systems. We find that using this correction frequently increases the RASS error, and that it should not be routinely applied to all data. Water vapor density (WVD) profiles measured by the MWRs were also compared with similar measurements from the soundings, showing the capability of MWRs to follow the vertical profile measured by the sounding and finding a mean absolute error below 0.5 g m -3 in the lowest 5 km of the atmosphere. However, the relative humidity profiles measured by the microwave radiometer lack the high-resolution details available from radiosonde profiles. Furthermore, an encouraging and significant finding of this study was that the coefficient of determination between the lapse rate measured by the microwave radiometer and the tower measurements over the tower levels between 50 and 300 m ranged from 0.76 to 0.91, proving that these remote-sensing instruments can provide accurate information on atmospheric stability conditions in the lower boundary layer.

17 WIND ENERGY↗

Isospin-breaking corrections to light-meson leptonic decays from lattice simulations at physical quark masses

The decreasing uncertainties in theoretical predictions and experimental measurements of several hadronic observables related to weak processes, which in many cases are now smaller than O(1%), require theoretical calculations to include subleading corrections that were neglected so far. Precise determinations of leptonic and semi-leptonic decay rates, including QED and strong isospin-breaking effects, can play a central role in solving the current tensions in the first-row unitarity of the CKM matrix. In this work we present the first RBC/UKQCD lattice calculation of the isospin-breaking corrections to the ratio of leptonic decay rates of kaons and pions into muons and neutrinos. The calculation is performed at fixed lattice spacing (a –1 ≃ 1.730 GeV) on a 48 3 × 96 volume with N f = 2 + 1 dynamical quarks close to the physical point and domain wall fermions in the Möbius formulation are employed. Long-distance QED interactions are included according to the QED L prescription and the crucial role of finite-volume electromagnetic corrections in the determination of leptonic decay rates, which produce a large systematic uncertainty, is extensively discussed. Finally, we study the different sources of uncertainty on |V us |/|V ud | and observe that, if finite-volume systematics can be reduced, the error from isospin-breaking corrections is potentially sub-dominant in the final precision of the ratio of the CKM matrix elements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Improving the MJO Forecast of S2S Operation Models by Correcting Their Biases in Linear Dynamics

The operational dynamic subseasonal to seasonal (S2S) models for Madden-Julian oscillation (MJO) forecasting mostly still suffer from systematic errors in capturing the MJO's key dynamic features, such as its growth rate and propagation speed. By deriving the linear dynamic operators using the linear inverse modeling (LIM) approach, we propose a method to partly correct the errors in MJO linear dynamic operators to improve the MJO predictions of three operational dynamic S2S models. Correcting the deficiencies of the too-fast decay rates and the unrealistic propagating phase speeds lead to MJO prediction skills being extended by approximately 2–4 days. The improvements are more significant for the models with larger biases in MJO amplitude and propagation. This approach in principle may be extendable to predictions of other types of climate variability such as ENSO on one hand, and possible inclusions of nonlinear dynamics effects on the other hand.

58 GEOSCIENCES↗