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At least 1,225 records · Page 68

Machine learning for neutron reflectometry data analysis of two-layer thin films

Neutron reflectometry (NR) is a powerful tool for probing thin films at length scales down to nanometers. We investigated the use of a neural network to predict a two-layer thin film structure to model a given measured reflectivity curve. Application of this neural network to predict a thin film structure revealed that it was accurate and could provide an excellent starting point for traditional fitting methods. Employing prediction-guided fitting has considerable potential for more rapidly producing a result compared to the labor-intensive but commonly-used approach of trial and error searches prior to refinement. A deeper look at the stability of the predictive power of the neural network against statistical fluctuations of measured reflectivity profiles showed that the predictions are stable. We conclude that the approach presented here can provide valuable assistance to users of NR and should be further extended for use in studies of more complex n-layer thin film systems. This result also opens up the possibility of developing adaptive measurement systems in the future.

36 MATERIALS SCIENCE↗

Variation Tolerant and Energy-Efficient Charge Domain Compute-in-Memory Array with Binary and Multi-Level Cell Ferroelectric FET

Here, in this work, we present a variation-tolerant and energy-efficient charge-domain Ferroelectric FET (FeFET) based Compute-in-Memory (CiM) array design that is compatible with both binary and multi-level cell memory sensing. We demonstrate that: 1) by exploiting FeFET as a nonvolatile switch, its high ON/OFF ratio in the subthreshold region can suppress the error introduced by the inaccurate ON state conductance, thus realizing robust CiM operations, unlike the current-domain CiM design where the computation results is highly sensitive to the device conductance variation; 2) by leveraging a dense dynamic random access memory (DRAM)-like 1FeFET1C cell structure, the proposed design benefits from the existing high density DRAM establishment while also significantly relaxing the capacitor retention and transistor leakage requirement; 3) the charge-domain CiM supports both binary FeFET with minimum overhead and MLC FeFET with tolerable latency for MLC state sensing, whose efficacy is validated experimentally on both cell-level and array-level; 4) the proposed CiM shows much better device variation resilience than conventional current-domain CiM, and also improves inference accuracy. Macro-level evaluation results demonstrate significantly higher energy efficiency and area efficiency compared to prior CiM works.

Duan, Jiahui [University of Notre Dame, IN (United↗

WE-G-BRD-04: BEST IN PHYSICS (JOINT IMAGING-THERAPY): An Integrated Model-Based Intrafractional Organ Motion Tracking Approach with Dynamic MRI in Head and Neck Radiotherapy

Purpose: In-treatment dynamic cine images, provided by the first commercially available MRI-guided radiotherapy system, allow physicians to observe intrafractional motion of head and neck (H&N) internal structures. Nevertheless, high anatomical complexity and relatively poor cine image contrast/resolution have complicated automatic intrafractional motion evaluation. We proposed an integrated model-based approach to automatically delineate and analyze moving structures from on-board cine images. Methods: The H&N upper airway, a complex and highly deformable region wherein severe internal motion often occurs, was selected as the target-to-be-tracked. To reliably capture its motion, a hierarchical structure model containing three statistical shapes (face, face-jaw, and face-jaw-palate) was first built from a set of manually delineated shapes using principal component analysis. An integrated model-fitting algorithm was then employed to align the statistical shapes to the first to-be-detected cine frame, and multi-feature level-set contour propagation was performed to identify the airway shape change in the remaining frames. Ninety sagittal cine MR image sets, acquired from three H&N cancer patients, were utilized to demonstrate this approach. Results: The tracking accuracy was validated by comparing the results to the average of two manual delineations in 20 randomly selected images from each patient. The resulting dice similarity coefficient (93.28+/−1.46 %) and margin error (0.49+/−0.12 mm) showed good agreement with the manual results. Intrafractional displacements of anterior, posterior, inferior, and superior airway boundaries were observed, with values of 2.62+/−2.92, 1.78+/−1.43, 3.51+/−3.99, and 0.68+/−0.89 mm, respectively. The H&N airway motion was found to vary across directions, fractions, and patients, and highly correlated with patients’ respiratory frequency. Conclusion: We proposed the integrated computational approach, which for the first time allows to automatically identify the H&N upper airway and quantify in-treatment H&N internal motion in real-time. This approach can be applied to track other structures’ motion, and provide guidance on patient-specific prediction of intra-/inter-fractional structure displacements.

60 APPLIED LIFE SCIENCES↗

Combining geometric-optical and spectral invariants theories for modeling canopy fluorescence anisotropy

The spectral invariants theory ( p -theory) has received much attention in the field of quantitative remote sensing over the past few decades and has been adopted for modeling of canopy solar-induced chlorophyll fluorescence (SIF). However, the spectral invariant properties (SIP) in simple analytical formulae have not been applied for modeling canopy fluorescence anisotropy primarily because they are parameterized in terms of leaf total scattering, which precludes the differentiation between forward and backward leaf SIF emissions. In this study, we have developed the canopy-SIP SIF model by combining geometric-optical (GO) theory to account for asymmetric leaf SIF forward and backward emissions at the first-order scattering and by modeling multiple scattering based on the p-theory, thus avoiding the dependence on radiative transfer models. The applicability of the model simulations especially over 3D heterogeneous canopies was improved by incorporating canopy structure through multi-angular clumping index, and by modeling single scattering from the four components of the scene in view according to the GO approach. The results show good consistency with both the state-of-the-art SIF models and multi-angular field SIF observations over grass and chickpea canopies. Further, the coefficient of determination (R²) between the simulated SIF and field measurements was 0.75 (red) and 0.74 (far-red) for chickpea, and 0.65 (both red and far-red) for grass. The average relative error was approximately 3% for 1D homogeneous scenes when comparing the canopy-SIP SIF model simulations to the SCOPE model simulations, and around 4% for the 3D heterogeneous scene when comparing to the LESS model simulations. The results indicate that the proposed approach for separating asymmetric leaf SIF emissions is a robust way to keep a balance between satisfactory simulation accuracy and efficiency. Model simulations suggest that neglecting the leaf SIF asymmetry can lead to an underestimation of canopy red SIF by 6.3% to 42.6% for various leaf biochemical and canopy structural parameters. This study presents a simple but efficient analytical approach for canopy fluorescence modeling, with potential for large-scale canopy fluorescence simulations.

3D heterogeneous structure↗

Persistence of systematic errors in the Asian-Australian monsoon precipitation basic states in climate models: a way forward

The annual cycle of the Asian-Australian monsoon (AAM) system can be regarded as the seasonal displacement of the large-scale Intertropical Convergence Zone (ITCZ), which is anchored by the north-south migration of the Indo-Pacific warm pool. In the respective hemispheres, intense solar heating over land during spring and early summer provide the necessary thermodynamic conditions for the occurrence of deep convection off the equator. The rainfall and diabatic heating associated with the AAM is perhaps the most vigorous of all the regional monsoon components in the globe. Yet, skill in monsoon prediction (days to seasons) by dynamical models remains low, partly due to our lack of understanding of the entirety of the monsoon system and our inability to model the interactive processes that govern it. Simulating the monsoon precipitation climatology remains a grand challenge. The multi-model mean (MMM) errors for summertime precipitation relative to GPCP observations have shown little improvement in CMIP5 as compared to CMIP3. For the Asian Summer Monsoon, the MMM monsoon rainfall is weaker over South Asia, the western equatorial Indian Ocean and tropical West Pacific. For the Australian summer monsoon, it is excessive over most of the Maritime Continent, and deficient over northern Australia. Throughout the year, excessive rainfall is simulated over South China Sea – Maritime Continent regions, and CMIP5 models do not capture the annual cycle of the AAM. One implication is that uncertainties in future projections (e.g., IPCC 2013) of AAM mean rainfall may not have reduced from CMIP3 to CMIP5. Solutions from an intermediate model show that diabatic heating (Q) associated with the AAM influences the global circulation. Compared to the reanalysis, many models tend to have maxima at the mid-troposphere but their simulated amplitude is overestimated in the lower troposphere (900-700 hPa) and underestimated from 600-300 hPa, a feature readily apparent in the MMM composite (dashed black line). The lower troposphere peak may be attributed to misrepresentations in shallow convection. Some outliers, such as CSIROMk3- 6-0 and ACCESS1-3, do not show any appreciable vertical structure, and the simulated monsoon over South Asia is virtually absent in these models. TRMM observations indicate that over the monsoon region the contribution from stratiform rainfall is about 40% to the Q intensity. In contrast, most of the CMIP3 models produce too much convective rainfall (95% of the total) and too little stratiform precipitation. Given the persistence of errors, we speculate that errors in the partitioning of total rainfall into convective-stratiform still persist in CMIP5, and may be one of the reasons for underestimation (overestimation) of Q in the layer 600-300 (900-700) hPa. In summary, the rather slow progress in modeling in the last decade or so led us to wonder: Has the scientific community reached a “plateau” in modeling mean monsoon precipitation?

54 ENVIRONMENTAL SCIENCES↗

Interactive initialization of 2D/3D rigid registration

Purpose: Registration is one of the key technical components in an image-guided navigation system. A large number of 2D/3D registration algorithms have been previously proposed, but have not been able to transition into clinical practice. The authors identify the primary reason for the lack of adoption with the prerequisite for a sufficiently accurate initial transformation, mean target registration error of about 10 mm or less. In this paper, the authors present two interactive initialization approaches that provide the desired accuracy for x-ray/MR and x-ray/CT registration in the operating room setting. Methods: The authors have developed two interactive registration methods based on visual alignment of a preoperative image, MR, or CT to intraoperative x-rays. In the first approach, the operator uses a gesture based interface to align a volume rendering of the preoperative image to multiple x-rays. The second approach uses a tracked tool available as part of a navigation system. Preoperatively, a virtual replica of the tool is positioned next to the anatomical structures visible in the volumetric data. Intraoperatively, the physical tool is positioned in a similar manner and subsequently used to align a volume rendering to the x-ray images using an augmented reality (AR) approach. Both methods were assessed using three publicly available reference data sets for 2D/3D registration evaluation. Results: In the authors' experiments, the authors show that for x-ray/MR registration, the gesture based method resulted in a mean target registration error (mTRE) of 9.3 ± 5.0 mm with an average interaction time of 146.3 ± 73.0 s, and the AR-based method had mTREs of 7.2 ± 3.2 mm with interaction times of 44 ± 32 s. For x-ray/CT registration, the gesture based method resulted in a mTRE of 7.4 ± 5.0 mm with an average interaction time of 132.1 ± 66.4 s, and the AR-based method had mTREs of 8.3 ± 5.0 mm with interaction times of 58 ± 52 s. Conclusions: Based on the authors' evaluation, the authors conclude that the registration approaches are sufficiently accurate for initializing 2D/3D registration in the OR setting, both when a tracking system is not in use (gesture based approach), and when a tracking system is already in use (AR based approach)

62 RADIOLOGY AND NUCLEAR MEDICINE↗

A high-precision instrument for analyzing nonlinear dynamic behavior of bearing cage

The high-precision ball bearing is fundamental to the performance of complex mechanical systems. As the speed increases, the cage behavior becomes a key factor in influencing the bearing performance, especially life and reliability. This paper develops a high-precision instrument for analyzing nonlinear dynamic behavior of the bearing cage. The trajectory of the rotational center and non-repetitive run-out (NRRO) of the cage are used to evaluate the instability of cage motion. This instrument applied an aerostatic spindle to support and spin test the bearing to decrease the influence of system error. Then, a high-speed camera is used to capture images when the bearing works at high speeds. A 3D trajectory tracking software TEMA Motion is used to track the spot which marked the cage surface. Finally, by developing the MATLAB program, a Lissajous’ figure was used to evaluate the nonlinear dynamic behavior of the cage with different speeds. The trajectory of rotational center and NRRO of the cage with various speeds are analyzed. The results can be used to predict the initial failure and optimize cage structural parameters. In addition, the repeatability precision of instrument is also validated. In the future, the motorized spindle will be applied to increase testing speed and image processing algorithms will be developed to analyze the trajectory of the cage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

An operator splitting approach for the interaction between a fluid and a multilayered poroelastic structure

We develop a loosely coupled fluid‐structure interaction finite element solver based on the Lie operator splitting scheme. The scheme is applied to the interaction between an incompressible, viscous, Newtonian fluid, and a multilayered structure, which consists of a thin elastic layer and a thick poroelastic material. The thin layer is modeled using the linearly elastic Koiter membrane model, while the thick poroelastic layer is modeled as a Biot system. We prove a conditional stability of the scheme and derive error estimates. Theoretical results are supported with numerical examples. © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 1054–1100, 2015

Bukač, Martina↗

Building blocks for a digital twin of additive manufacturing

Properties and serviceability of additively manufactured components are affected by their geometry, microstructure and defects. These important attributes are now optimized by trial and error because the essential process variables cannot currently be selected from scientific principles. A recourse is to build and rigorously validate a digital twin of the additive manufacturing process that can provide accurate predictions of the spatial and temporal variations of metallurgical parameters that affect the structure and properties of components. Key building blocks of a computationally efficient first-generation digital twin of laser-based directed energy deposition additive manufacturing utilize a transient, three-dimensional model that calculates temperature and velocity fields, cooling rates, solidification parameters and deposit geometry. The measured profiles of stainless steel 316L and Alloy 800H deposits as well as the secondary dendrite arm spacing (SDAS) and Vickers hardness measurements are used to validate the proposed digital twin. The predicted cooling rates, temperature gradients, solidification rates, SDAS and micro-hardness values are shown to be more accurate than those obtained from a commonly used heat conduction calculation. Finally, these metallurgical building blocks serve as a phenomenological framework for the development of a digital twin that will make the expanding knowledge base of additive manufacturing usable in a practical way for all scientists and engineers.

36 MATERIALS SCIENCE↗

Maximizing dynamic range and performance of anatase TiO 2 ECRAM through structure and programming

Here, in this study, we investigate the structure-dependent modulation characteristics of all-solid-state three-terminal electrochemical random-access memory (ECRAM) based on an anatase Li x TiO 2 channel. By directly comparing “asymmetric” and “symmetric” ECRAM device architectures, we reveal significant insight into the impact of a non-zero gate-drain open-circuit voltage and its influence on voltage vs. current-controlled gating. We also explore the impact of potentiation/depression write parameters on the symmetry, linearity, and dynamic range of the device response. Together, initial results from optimizing structure and programming approaches yielded unprecedented G max /G min ratios of >1,000 for ECRAM and hundreds of tunable memory states with excellent linearity and symmetry. Simulations based on these ECRAM devices further illustrate the promise of this analog memory technology, achieving near 2% classification error in the MNIST digit recognition benchmark for a range of training parameters compared to a theoretical best of 1.66% and outperforming other device models extracted from the literature.

AIHWKit↗

“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC

To follow up on the unexpectedly good performance of several coupled-cluster models with approximate inclusion of 3-body clusters we performed a more complete assessment of the 3CC method for accurate computational thermochemistry in the standard HEAT framework. New spin-integrated implementation of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in many-body electronic structure. We found that with a double-ζ basis set the 3CC correlation energies and their atomization energy contributions are almost always more accurate (with respect to the CCSDTQ reference) than the CCSDT model as well as the standard CCSD(T) model. The mean absolute errors in cc-pVDZ {3CC, CCSDT, and CCSD(T)} electronic (per valence electron) and atomization energies relative to the CCSDTQ reference for the HEAT data set, were {24, 70, 122} μE h /e and {0.46, 2.00, 2.58} kJ/mol, respectively. The mean absolute errors in the complete-basis-set limit {3CC, CCSDT, and CCSD(T)} atomization energies relative to the HEAT model reference, were {0.52, 2.00, and 1.07} kJ/mol, The significant and systematic reduction of the error by the 3CC method and its lower cost than CCSDT suggests it as a viable candidate for post- CCSD(T) thermochemistry applications, as well as the preferred alternative to CCSDT in general.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

UniKP: a unified framework for the prediction of enzyme kinetic parameters

Prediction of enzyme kinetic parameters is essential for designing and optimizing enzymes for various biotechnological and industrial applications, but the limited performance of current prediction tools on diverse tasks hinders their practical applications. Here, we introduce UniKP, a unified framework based on pretrained language models for the prediction of enzyme kinetic parameters, including enzyme turnover number (k cat ), Michaelis constant (K m ), and catalytic efficiency (k cat / K m ), from protein sequences and substrate structures. A two-layer framework derived from UniKP (EF-UniKP) has also been proposed to allow robust k cat prediction in considering environmental factors, including pH and temperature. In addition, four representative re-weighting methods are systematically explored to successfully reduce the prediction error in high-value prediction tasks. We have demonstrated the application of UniKP and EF-UniKP in several enzyme discovery and directed evolution tasks, leading to the identification of new enzymes and enzyme mutants with higher activity. UniKP is a valuable tool for deciphering the mechanisms of enzyme kinetics and enables novel insights into enzyme engineering and their industrial applications.

59 BASIC BIOLOGICAL SCIENCES↗

A FIRST APPLICATION OF THE ALCOCK-PACZYNSKI TEST TO STACKED COSMIC VOIDS

We report on the first application of the Alcock-Paczynski test to stacked voids in spectroscopic galaxy redshift surveys. We use voids from the Sutter et al. void catalog, which was derived from the Sloan Digital Sky Survey Data Release 7 main sample and luminous red galaxy catalogs. The construction of that void catalog removes potential shape measurement bias by using a modified version of the ZOBOV algorithm and by removing voids near survey boundaries and masks. We apply the shape-fitting procedure presented in Lavaux and Wandelt to 10 void stacks out to redshift z = 0.36. Combining these measurements, we determine the mean cosmologically induced ''stretch'' of voids in three redshift bins, with 1{sigma} errors of 5%-15%. The mean stretch is consistent with unity, providing no indication of a distortion induced by peculiar velocities. While the statistical errors are too large to detect the Alcock-Paczynski effect over our limited redshift range, this proof-of-concept analysis defines procedures that can be applied to larger spectroscopic galaxy surveys at higher redshifts to constrain dark energy using the expected statistical isotropy of structures that are minimally affected by uncertainties in galaxy velocity bias.

79 ASTRONOMY AND ASTROPHYSICS↗

PROSPECTS FOR MEASURING THE RELATIVE VELOCITIES OF GALAXY CLUSTERS IN PHOTOMETRIC SURVEYS USING THE KINETIC SUNYAEV-ZEL'DOVICH EFFECT

We consider the prospects for measuring the pairwise kinetic Sunyaev-Zel'dovich (kSZ) signal from galaxy clusters discovered in large photometric surveys such as the Dark Energy Survey (DES). We project that the DES cluster sample will, in conjunction with existing mm-wave data from the South Pole Telescope (SPT), yield a detection of the pairwise kSZ signal at the 8{sigma}-13{sigma} level, with sensitivity peaking for clusters separated by {approx}100 Mpc distances. A next-generation version of SPT would allow for a 18{sigma}-30{sigma} detection and would be limited by variance from the kSZ signal itself and the residual thermal Sunyaev-Zel'dovich (tSZ) signal. Throughout our analysis, we assume photometric redshift errors that wash out the signal for clusters separated by {approx}<50 Mpc; a spectroscopic survey of the DES sample would recover this signal and allow for a 26{sigma}-43{sigma} detection, and would again be limited by kSZ/tSZ variance. Assuming a standard model of structure formation, these high-precision measurements of the pairwise kSZ signal will yield detailed information on the gas content of the galaxy clusters. Alternatively, if the gas can be sufficiently characterized by other means (e.g., using tSZ, X-ray, or weak lensing), then the relative velocities of the galaxy clusters can be isolated, thereby providing a precision measurement of gravity on 100 Mpc scales. We briefly consider the utility of these measurements for constraining theories of modified gravity.

79 ASTRONOMY AND ASTROPHYSICS↗

Stochastic quantum Krylov protocol with double-factorized Hamiltonians

Here we propose a class of randomized quantum Krylov diagonalization (rQKD) algorithms capable of solving the eigenstate estimation problem with modest quantum resource requirements. Compared to previous real-time evolution quantum Krylov subspace methods, our approach expresses the time evolution operator e –i$\widehat{H}$$\tau$ as a linear combination of unitaries and subsequently uses a stochastic sampling procedure to reduce circuit depth requirements. While our methodology applies to any Hamiltonian with fast-forwardable subcomponents, we focus on its application to the explicitly double-factorized electronic-structure Hamiltonian. To demonstrate the potential of the proposed rQKD algorithm on near-term quantum devices, we provide numerical benchmarks for a variety of molecular systems with circuit-based state-vector simulators including the effects of sampling noise, achieving ground-state energy errors of less than 1 kcal mol -1 with circuit depths orders of magnitude shallower than those required for low-rank deterministic Trotter-Suzuki decompositions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Dynamic linear response quantum algorithm

The dynamic linear response of a quantum system is critical for understanding both the structure and dynamics of strongly interacting quantum systems, including neutron scattering from materials, photon and electron scattering from atomic systems, and electron and neutrino scattering by nuclei. Here, we present a general algorithm for universal quantum computers to calculate the dynamic linear response function with controlled errors and to obtain information about specific final states that can be directly compared to experimental observations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

CFDbuilder

Computational Fluid Dynamics is an important area in scientific computing where, despite the use of multi-threading, obtaining good performance at each core is still extremely challenging. The challenges are primarily due to memory bandwidth limitations and difficulties in using short SIMD engines effectively. One strategy to improve in-core performance involves using a hierarchical data layout made of small cubical structures of the problem states that can fit well in the cache hierarchy. Even for such a hierarchical data layout, finite-differencing equations can be easily expressed but at the expense of some inefficiency. The transformations to overcome the inefficiencies are highly tedious and error-prone. Therefore, we built a source-to-source translator called CFDbuilder to automate the transformations using directives. We see up to 6.92x performance improvement with one of our advection codes using such an approach. We believe such an approach could enable library and application writers to build efficient CFD libraries.

Lin, Pei-Hung↗

Resilience Design Patterns - A Structured Approach to Resilience at Extreme Scale (version 1.2)

We developed a new structured approach to the management of HPC resilience using the concept of resilience-based design patterns. In general, a design pattern is a repeatable solution to a commonly occurring problem. We identified the well-known solutions that are commonly used to deal with faults, errors and failures in HPC systems. In the initial design patterns specification (version 1.0), we described the various solutions, which address specific problems in the design of resilient HPC environments, in the form of patterns. Each pattern describes a problem caused by a fault, error or failure event in an HPC environment, and then describes the core of the solution of the problem in such a way that this solution may be adapted to different systems and implemented at different layers of the system stack. The catalog of these resilience design patterns provides designers with a collection of design elements. To construct complete resilience solutions using combinations of various patterns, we defined a framework that enhances HPC designers’ understanding of the important constraints and the opportunities for the design patterns to be implemented and deployed at various layers of the system stack. The design framework is also useful for establishing interfaces and mechanisms to coordinate flexible fault management across hardware and software components, as well as to consider the trade-off between performance, resilience, and power consumption when constructing a solution. The resilience design patterns specification version 1.1 included more detailed explanations of the pattern solutions, the context in which the patterns are applicable, and the implications for hardware or software design. It also provided several additional examples and detailed case studies to demonstrate the use of patterns to build realistic solutions. In this version 1.2 of the specification document, we have improved the pattern descriptions, including graphical representations of the pattern components. These improvements are largely based on critical comments, feedback and suggestions received from pattern experts and readers of the previous versions of the specification. The pattern classification has been modified to further clarify the relationships between pattern categories. This version of the specification also introduces a pattern language for resilience design patterns. The pattern language presents the patterns in the catalog as a network, revealing the relations among the resilience patterns. The language provides designers with the means to explore alternative techniques for handling a specific fault model that may have different effciency and complexity characteristics. Using the pattern language also enables the design and implementation of comprehensive resilience solutions as a set of interconnected resilience patterns that can be instantiated across layers of the system stack. The overall goal of this work is to provide hardware and software designers, as well as the users and operators of HPC systems, a systematic methodology for the design and evaluation of resilience technologies in HPC systems that keep scientific applications running to a correct solution in a timely and cost-effcient manner despite frequent faults, errors, and failures of various types.

97 MATHEMATICS AND COMPUTING↗