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At least 1,423 records · Page 79

SU-C-BRD-03: Closing the Loop On Virtual IMRT QA

Purpose: To develop an algorithm that predicts a priori IMRT QA passing rates. Methods: 416 IMRT plans from all treatment sites were planned in Eclipse version 11 and delivered using a dynamic sliding window technique on Clinac iX or TrueBeam linacs (Varian Medical Systems, Palo Alto, CA). The 3%/3mm and 2%/2mm local distance to agreement (DTA) were recorded during clinical operations using a commercial 2D diode array (MapCHECK 2, Sun Nuclear, Melbourne, FL). Each plan was characterized by 37 metrics that describe different failure modes between the calculated and measured dose. Machine-learning algorithms (MLAs) were trained to learn the relation between the plan characteristics and each passing rate. Minimization of the cross validated error, together with maximum a posteriori estimation (MAP), were used to choose the model parameters. Results: 3%/3mm local DTA can be predicted with an error smaller than 3% for 98% of the plans. For the remaining 2% of plans, the residual error was within 5%. For 2%/2mm local DTA passing rates, 96% percent of the plans were successfully predicted with an error smaller than 5%. All high-risk plans that failed the 2%/2mm local criteria were correctly identified by the algorithm. The most important metric to describe the passing rates was determined to be the MU per Gray (modulation factor). Conclusions: Logs files and independent dose calculations have been suggested as possible substitutes for measurement based IMRT QA. However, none of these methods answer the fundamental question of whether a plan can be delivered with a clinically acceptable error given the limitations of the linacs and the treatment planning system. Predicting the IMRT QA passing rates a priori closes that loop. For additional robustness, virtual IMRT QA can be combined with Linac QA and log file analysis to confirm appropriate delivery.

60 APPLIED LIFE SCIENCES↗

Correction to: Quantitative phosphoproteomic analysis reveals reciprocal activation of receptor tyrosine kinases between cancer epithelial cells and stromal fibroblasts

Unfortunately, after publication of this article [1], errors were noticed in Figs. 3 and 4. The “T” in the word “pTyr” was missing in Fig. 3. The word “change” was missing after the word “Fold” in the label of y axis in Fig. 4a. The “e” in the word “Co-culture” was missing in Fig. 4a. The correct figures are presented in this correction. The original article has also been updated.

60 APPLIED LIFE SCIENCES↗

Mechanism of error-free DNA synthesis across N1-methyl-deoxyadenosine by human DNA polymerase-$\iota$

N1-methyl-deoxyadenosine (1-MeA) is formed by methylation of deoxyadenosine at the N1 atom. 1-MeA presents a block to replicative DNA polymerases due to its inability to participate in Watson-Crick (W-C) base pairing. Here we determine how human DNA polymerase-ι (Pol$\iota$) promotes error-free replication across 1-MeA. Steady state kinetic analyses indicate that Pol$\iota$ is ~100 fold more efficient in incorporating the correct nucleotide T versus the incorrect nucleotide C opposite 1-MeA. To understand the basis of this selectivity, we determined ternary structures of Polι bound to template 1-MeA and incoming dTTP or dCTP. In both structures, template 1-MeA rotates to the syn conformation but pairs differently with dTTP versus dCTP. Thus, whereas dTTP partakes in stable Hoogsteen base pairing with 1-MeA, dCTP fails to gain a “foothold” and is largely disordered. Together, our kinetic and structural studies show how Polι maintains discrimination between correct and incorrect incoming nucleotide opposite 1-MeA in preserving genome integrity.

59 BASIC BIOLOGICAL SCIENCES↗

WE-D-9A-02: Automated Landmark-Guided CT to Cone-Beam CT Deformable Image Registration

Purpose: The anatomical changes that occur between the simulation CT and daily cone-beam CT (CBCT) are investigated using an automated landmark-guided deformable image registration (LDIR) algorithm with simultaneous intensity correction. LDIR was designed to be accurate in the presence of tissue intensity mismatch and heavy noise contamination. Method: An auto-landmark generation algorithm was used in conjunction with a local small volume (LSV) gradient matching search engine to map corresponding landmarks between the CBCT and planning CT. The LSVs offsets were used to perform an initial deformation, generate landmarks, and correct local intensity mismatch. The landmarks act as stabilizing controlpoints in the Demons objective function. The accuracy of the LDIR algorithm was evaluated on one synthetic case with ground truth and data of ten head and neck cancer patients. The deformation vector field (DVF) accuracy was accessed using a synthetic case. The Root mean square error of the 3D canny edge (RMSECE), mutual information (MI), and feature similarity index metric (FSIM) were used to access the accuracy of LDIR on the patient data. The quality of the corresponding deformed contours was verified by an attending physician. Results: The resulting 90 percentile DVF error for the synthetic case was within 5.63mm for the original demons algorithm, 2.84mm for intensity correction alone, 2.45mm using controlpoints without intensity correction, and 1.48 mm for the LDIR algorithm. For the five patients the mean RMSECE of the original CT, Demons deformed CT, intensity corrected Demons CT, control-point stabilized deformed CT, and LDIR CT was 0.24, 0.26, 0.20, 0.20, and 0.16 respectively. Conclusion: LDIR is accurate in the presence of multimodal intensity mismatch and CBCT noise contamination. Since LDIR is GPU based it can be implemented with minimal additional strain on clinical resources. This project has been supported by a CPRIT individual investigator award RP11032.

60 APPLIED LIFE SCIENCES↗

Resilience Design Patterns - A Structured Approach to Resilience at Extreme Scale (version 1.1)

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest the prevalence of very high fault rates in future systems. The errors resulting from these faults will propagate and generate various kinds of failures, which may result in outcomes ranging from result corruptions to catastrophic application crashes. Therefore the resilience challenge for extreme-scale HPC systems requires management of various hardware and software technologies that are capable of handling a broad set of fault models at accelerated fault rates. Also, due to practical limits on power consumption in HPC systems future systems are likely to embrace innovative architectures, increasing the levels of hardware and software complexities. As a result the techniques that seek to improve resilience must navigate the complex trade-off space between resilience and the overheads to power consumption and performance. While the HPC community has developed various resilience solutions, application-level techniques as well as system-based solutions, the solution space of HPC resilience techniques remains fragmented. There are no formal methods and metrics to investigate and evaluate resilience holistically in HPC systems that consider impact scope, handling coverage, and performance & power efficiency across the system stack. Additionally, few of the current approaches are portable to newer architectures and software environments that will be deployed on future systems. In this document, we develop a structured approach to the management of HPC resilience using the concept of resilience-based design patterns. A design pattern is a general repeatable solution to a commonly occurring problem. We identify the commonly occurring problems and solutions used to deal with faults, errors and failures in HPC systems. Each established solution is described in the form of a pattern that addresses concrete problems in the design of resilient systems. The complete catalog of resilience design patterns provides designers with reusable design elements. We also define a framework that enhances a designer's understanding of the important constraints and opportunities for the design patterns to be implemented and deployed at various layers of the system stack. This design framework may be used to establish mechanisms and interfaces to coordinate flexible fault management across hardware and software components. The framework also supports optimization of the cost-benefit trade-offs among performance, resilience, and power consumption. The overall goal of this work is to enable a systematic methodology for the design and evaluation of resilience technologies in extreme-scale HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner in spite of frequent faults, errors, and failures of various types.

97 MATHEMATICS AND COMPUTING↗

SU-E-J-92: On-Line Cone Beam CT Based Planning for Emergency and Palliative Radiation Therapy

Purpose: To evaluate and develop the feasibility of on-line cone beam CT based planning for emergency and palliative radiotherapy treatments. Methods: Subsequent to phantom studies, a case library of 28 clinical megavoltage cone beam CT (MVCBCT) was built to assess dose-planning accuracies on MVCBCT for all anatomical sites. A simple emergency treatment plan was created on the MVCBCT and copied to its reference CT. The agreement between the dose distributions of each image pair was evaluated by the mean dose difference of the dose volume and the gamma index of the central 2D axial plane. An array of popular urgent and palliative cases was also evaluated for imaging component clearance and field-of-view. Results: The treatment cases were categorized into four groups (head and neck, thorax/spine, pelvis and extremities). Dose distributions for head and neck treatments were predicted accurately in all cases with a gamma index of >95% for 2% and 2 mm criteria. Thoracic spine treatments had a gamma index as low as 60% indicating a need for better uniformity correction and tissue density calibration. Small anatomy changes between CT and MVCBCT could contribute to local errors. Pelvis and sacral spine treatment cases had a gamma index between 90% and 98% for 3%/3 mm criteria. The limited FOV became an issue for large pelvis patients. Imaging clearance was difficult for cases where the tumor was positioned far off midline. Conclusion: The MVCBCT based dose planning and delivery approach is feasible in many treatment cases. Dose distributions for head and neck patients are unrestrictedly predictable. Some FOV restrictions apply to other treatment sites. Lung tissue is most challenging for accurate dose calculations given the current imaging filters and corrections. Additional clinical cases for extremities need to be included in the study to assess the full range of site-specific planning accuracies. This work is supported by Siemens.

60 APPLIED LIFE SCIENCES↗

Infrared extrapolations for atomic nuclei

Harmonic oscillator model-space truncations introduce systematic errors to the calculation of binding energies and other observables. We identify the relevant infrared (IR) scaling variable and give values for this nucleus-dependent quantity. We consider isotopes of oxygen computed with the coupled-cluster method from chiral nucleon–nucleon interactions at next-to-next-to-leading order and show that the IR component of the error is sufficiently understood to permit controlled extrapolations. By employing oscillator spaces with relatively large frequencies, that are well above the energy minimum, the ultraviolet corrections can be suppressed while IR extrapolations over tens of MeVs are accurate for ground-state energies. However, robust uncertainty quantification for extrapolated quantities that fully accounts for systematic errors is not yet developed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

SU-E-T-642: Safety Procedures for Error Elimination in Cyberknife Stereotactic Radiosurgery (SRS) and Stereotactic Body Radiation Therapy (SBRT)

Purpose: Cyberknife system is used for providing stereotactic radiosurgery (SRS) and stereotactic body radiation therapy (SBRT) hypofractionation scheme. The whole treatment delivery is based on live imaging of the patient. The minor error made at any stage may bring severe radiation injury to the patient or damage to the system itself. Several safety measures were taken to make the system safer. Methods: The radiation treatment provided thru a 6MV linac attached to Kuka robot (Cyberknife G4, Accuray Inc. Sunnyvale, CA, USA). Several possible errors were identified related to patient alignment, treatment planning, dose delivery and physics quality assurance. During dose delivery, manual and visual checks were introduced to confirm pre and intra-treatment imaging to reduce possible errors. One additional step was introduced to confirm that software tracking-tools had worked correctly with highest possible confidence level. Robotic head move in different orientations over and around the patient body, the rigidity of linac-head cover and other accessories was checked periodically. The vender was alerted when a tiny or bigger piece of equipment needed additional interlocked support. Results: As of our experience treating 525 patients on Cyberknife during the last four years, we saw on and off technical issues. During image acquisition, it was made essential to follow the site-specific imaging protocols. Adequate anatomy was contoured to document the respective doses. Followed by auto-segmentation, manual tweaking was performed on every structure. The calculation box was enclosing the whole image during the final calculation. Every plan was evaluated on slice-by slice basis. To review the whole process, a check list was maintained during the physics 2nd-check. Conclusion: The implementation of manual and visual additional checks introduced along with automated checks for confirmation was found promising in terms of reduction in systematic errors and making the system safer than before.

60 APPLIED LIFE SCIENCES↗

MO-G-18C-05: Real-Time Prediction in Free-Breathing Perfusion MRI

Purpose: The aim is to minimize frame-wise difference errors caused by respiratory motion and eliminate the need for breath-holds in magnetic resonance imaging (MRI) sequences with long acquisitions and repeat times (TRs). The technique is being applied to perfusion MRI using arterial spin labeling (ASL). Methods: Respiratory motion prediction (RMP) using navigator echoes was implemented in ASL. A least-square method was used to extract the respiratory motion information from the 1D navigator. A generalized artificial neutral network (ANN) with three layers was developed to simultaneously predict 10 time points forward in time and correct for respiratory motion during MRI acquisition. During the training phase, the parameters of the ANN were optimized to minimize the aggregated prediction error based on acquired navigator data. During realtime prediction, the trained ANN was applied to the most recent estimated displacement trajectory to determine in real-time the amount of spatial Results: The respiratory motion information extracted from the least-square method can accurately represent the navigator profiles, with a normalized chi-square value of 0.037±0.015 across the training phase. During the 60-second training phase, the ANN successfully learned the respiratory motion pattern from the navigator training data. During real-time prediction, the ANN received displacement estimates and predicted the motion in the continuum of a 1.0 s prediction window. The ANN prediction was able to provide corrections for different respiratory states (i.e., inhalation/exhalation) during real-time scanning with a mean absolute error of < 1.8 mm. Conclusion: A new technique enabling free-breathing acquisition during MRI is being developed. A generalized ANN development has demonstrated its efficacy in predicting a continuum of motion profile for volumetric imaging based on navigator inputs. Future work will enhance the robustness of ANN and verify its effectiveness with human subjects. Research supported by National Institutes of Health National Cancer Institute Grant R01 CA159471-01.

60 APPLIED LIFE SCIENCES↗

The Pointing Self-calibration Algorithm for Aperture Synthesis Radio Telescopes

This paper is concerned with algorithms for calibration of direction-dependent effects (DDE) in aperture synthesis radio telescopes (ASRT). After correction of direction-independent effects (DIE) using self-calibration, imaging performance can be limited by the imprecise knowledge of the forward gain of the elements in the array. In general, the forward gain pattern is directionally dependent and varies with time due to a number of reasons. Some factors, such as rotation of the primary beam with Parallactic Angle for Azimuth–Elevation mount antennas are known a priori. Some, such as antenna pointing errors and structural deformation/projection effects for aperture-array elements cannot be measured a priori. Thus, in addition to algorithms to correct for DD effects known a priori, algorithms to solve for DD gains are required for high dynamic range imaging. Here, we discuss a mathematical framework for antenna-based DDE calibration algorithms and show that this framework leads to computationally efficient optimal algorithms that scale well in a parallel computing environment. As an example of an antenna-based DD calibration algorithm, we demonstrate the Pointing SelfCal (PSC) algorithm to solve for the antenna pointing errors. Our analysis show that the sensitivity of modern ASRT is sufficient to solve for antenna pointing errors and other DD effects. We also discuss the use of the PSC algorithm in real-time calibration systems and extensions for antenna Shape SelfCal algorithm for real-time tracking and corrections for pointing offsets and changes in antenna shape.

79 ASTRONOMY AND ASTROPHYSICS↗

Machine Learning–Adjusted WRF Forecasts to Support Wind Energy Needs in Black Start Operations

Abstract The push for increased capacity of renewable sources of electricity has led to the growth of wind-power generation, with a need for accurate forecasts of winds at hub height. Forecasts for these levels were uncommon until recently, and that, combined with the nocturnal collapse of the well-mixed boundary layer and daytime growth of the boundary layer through the levels important for energy generation, has contributed to errors in numerical modeling of wind generation resources. The present study explores several machine learning algorithms to both forecast and correct standard WRF Model forecasts of winds and temperature at hub height within wind turbine plants over several different time periods that are critical for the anticipation of potential blackouts and aiding in black start operations on the power grid. It was found that mean square error for day-2 wind forecasts from the WRF Model can be improved by over 90% with the use of a multioutput neural network, and that 60-min forecasts of WRF error, which can then be used to adjust forecasts, can be made with an LSTM with great accuracy. Nowcasting of temperature and wind speed over a 10-min period using an LSTM produced very low error and especially skillful forecasts of maximum and minimum values over the turbine plant area.

17 WIND ENERGY↗

Energy considerations in the Community Atmosphere Model (CAM)

An error in the energy formulation in the Community Atmosphere Model (CAM) is identified and corrected. Ten year AMIP simulations are compared using the correct and incorrect energy formulations. Statistics of selected primary variables all indicate physically insignificant differences between the simulations, comparable to differences with simulations initialized with rounding sized perturbations. The two simulations are so similar mainly because of an inconsistency in the application of the incorrect energy formulation in the original CAM. CAM used the erroneous energy form to determine the states passed between the parameterizations, but used a form related to the correct formulation for the state passed from the parameterizations to the dynamical core. If the incorrect form is also used to determine the state passed to the dynamical core the simulations are significantly different. In addition, CAM uses the incorrect form for the global energy fixer, but that seems to be less important. The difference of the magnitude of the fixers using the correct and incorrect energy definitions is very small.

54 ENVIRONMENTAL SCIENCES↗

Numerical algorithms for water waves with background flow over obstacles and topography

Abstract We present two accurate and efficient algorithms for solving the incompressible, irrotational Euler equations with a free surface in two dimensions with background flow over a periodic, multiply connected fluid domain that includes stationary obstacles and variable bottom topography. One approach is formulated in terms of the surface velocity potential while the other evolves the vortex sheet strength. Both methods employ layer potentials in the form of periodized Cauchy integrals to compute the normal velocity of the free surface, are compatible with arbitrary parameterizations of the free surface and boundaries, and allow for circulation around each obstacle, which leads to multiple-valued velocity potentials but single-valued stream functions. We prove that the resulting second-kind Fredholm integral equations are invertible, possibly after a physically motivated finite-rank correction. In an angle-arclength setting, we show how to avoid curve reconstruction errors that are incompatible with spatial periodicity. We use the proposed methods to study gravity-capillary waves generated by flow around several elliptical obstacles above a flat or variable bottom boundary. In each case, the free surface eventually self-intersects in a splash singularity or collides with a boundary. We also show how to evaluate the velocity and pressure with spectral accuracy throughout the fluid, including near the free surface and solid boundaries. To assess the accuracy of the time evolution, we monitor energy conservation and the decay of Fourier modes and compare the numerical results of the two methods to each other. We implement several solvers for the discretized linear systems and compare their performance. The fastest approach employs a graphics processing unit (GPU) to construct the matrices and carry out iterations of the generalized minimal residual method (GMRES).

Ambrose, David M.↗

Day-ahead photovoltaic power production forecasting methodology based on machine learning and statistical post-processing

A main challenge towards ensuring large-scale and seamless integration of photovoltaic systems is to improve the accuracy of energy yield forecasts, especially in grid areas of high photovoltaic shares. The scope of this paper is to address this issue by presenting a unified methodology for hourly-averaged day-ahead photovoltaic power forecasts with improved accuracy, based on data-driven machine learning techniques and statistical post-processing. More specifically, the proposed forecasting methodology framework comprised of a data quality stage, data-driven power output machine learning model development (artificial neural networks), weather clustering assessment (K-means clustering), post-processing output optimisation (linear regressive correction method) and the final performance accuracy evaluation. The results showed that the application of linear regression coefficients to the forecasted outputs of the developed day-ahead photovoltaic power production neural network improved the performance accuracy by further correcting solar irradiance forecasting biases. The resulting optimised model provided a mean absolute percentage error of 4.7% when applied to historical system datasets. Finally, the model was validated both, at a hot as well as a cold semi-arid climatic location, and the obtained results demonstrated close agreement by yielding forecasting accuracies of mean absolute percentage error of 4.7% and 6.3%, respectively. Finally, the validation analysis provides evidence that the proposed model exhibits high performance in both forecasting accuracy and stability.

42 ENGINEERING↗

Single-size and cluster dynamics modeling of intra-granular fission gas bubbles in UO 2

For this work, we perform simulations of intra-granular fission gas bubble evolution in UO 2 using both a relatively simple, computationally inexpensive single-size model and a detailed cluster dynamics model. Simulations encompass 36 experimental cases from 4 different databases, covering various temperature and burnup levels. We systematically compare results from the two models to each other and to post-irradiation experimental data of bubble average size and number density. Overall, the model-to-model comparisons reveal an excellent agreement across the set of simulations. This outcome indicates that, in spite of the underlying assumptions, the single-size model provides a good approximation of the complex physical behavior that is more rigorously described by the cluster dynamics model. Qualitatively, both models reproduce the trends of the experimental data with temperature and burnup correctly. Quantitatively, calculated results are either in good agreement with the data or within errors that appear consistent with the inherent uncertainties. Moreover, for the single-size model, we demonstrate and assess a multiscale approach whereby values for the fission gas atom diffusion coefficient from separate atomistic calculations are used. Systematic comparisons to experimental data point out a credible accuracy of the multiscale model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters

We investigate the basis set convergence of second order Møller Plesset perturbation theory for the binding energies of 11 strongly hydrogen-bonded clusters relevant to the atmosphere. The binding energies are calculated both as the uncorrected (UC) value, as well as by employing the counterpoise (CP) and the Same Number Of Optimized Parameters (SNOOP) correction schemes, with and without explicit correlation (F12). We find that the use of the F12 corrections is of utter importance for obtaining converged binding energies. Without F12 corrections at least a quadruple-ζ basis set is generally required to yield errors below 1 kcal mol -1 compared to the complete basis set (CBS) limit. Using coupled cluster methods we obtain a best estimate of the CCSD(T) CBS limit of the binding energies of the considered clusters and compare it with approximate DLPNO-CCSD(T) and DFT methods. We identify a pragmatic approach, relying solely on a series of double-ζ basis set calculations, for obtaining results in remarkably good agreement with our CBS estimate.

Chemistry↗

Evaluating fast methods for static polarizabilities on extended conjugated oligomers

Given the importance of accurate polarizability calculations to many chemical applications, coupled with the need for efficiency when calculating the properties of sets of molecules or large oligomers, we present a benchmark study examining possible calculation methods for polarizable materials. We first investigate the accuracy of the additive model used in GFN2, a highly-efficient semi-empirical tight-binding method, and the D4 dispersion model, comparing its predicted additive polarizabilities to ωB97XD results for a subset of PubChemQC and a compiled benchmark set of molecules spanning polarizabilities from approximately 3 Å 3 to 600 Å 3 , with some compounds in the range of approximately 1200–1400 Å 3 . Although we find additive GFN2 polarizabilities, and thus D4, to have large errors with polarizability calculations on large conjugated oligomers, it would appear an empirical quadratic correction can largely remedy this. We also compare the accuracy of DFT polarizability calculations run using basis sets of varying size and level of augmentation, determining that a non-augmented basis set may be used for large, highly polarizable species in conjunction with a linear correction factor to achieve accuracy extremely close to that of aug-cc-pVTZ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗