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March 2015 NESM TAG Notes related to 1) Structure surface representation, 2) Structure-fluid coupling algorithm, 3) Coupled time integration scheme, 4) Coupling data exchange API, 5) Portability across platforms and builds, and 6) Testing and verification.
Here, we adapt the minima hopping method (MHM) to the problem of interfacial structure prediction and apply it to study a canonical problem, the tilt grain boundaries in SrTiO 3 . Our method employs a hybrid approach by first exploring the potential energy surface (PES) of different grain boundary samplings with an empirical force field, among which the fifteen candidates with lower energies are then refined using ab initio density functional theory (DFT) calculations. During the exploratory stage, we bias the search using a local order parameter to primarily sample various reconstructions in the vicinity of the interface, while preserving the crystallinity of the bulk regions. We further enhance the search by incorporating initial structures with rigid body displacements to account for translational variations between bulk phases, enabling the MHM to effectively generate both stoichiometric and nonstoichiometric SrTiO 3 Σ3(111)[110] and Σ3(112)[110] grain boundaries. From an algorithmic standpoint, MHM outperforms earlier studies based on genetic algorithms (GA) by identifying more stable interfacial structures of several SrTiO 3 grain boundaries. The performance of the present implementation of the MHM approach is primarily limited by exploring an approximate description of the PES with a rather simple Buckingham potential. This limitation leads to variations in performance when compared to approaches utilizing more advanced surrogate PES models, such as direct DFT-PES sampling or GA with the embedded atom method (EAM). Despite the present limitations, the MHM approach is able to yield interfacial structures with comparable or lower interfacial energies in specific cases, such as Σ3(111)[110] Γ=1, ±0.5 and Σ3(112)[110] Γ= ±1, −2, underscoring the robustness of the MHM approach even with a simple approximation of the DFT PES. The MHM interfacial structure prediction method thus offers an efficient approach to understanding the grain boundaries and heterointerfaces at the atomic scale, providing an important prerequisite for effective materials design.
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and developers to easily set up a problem and perform ground-state calculations as well as to prototype and test new algorithms. Furthermore, it includes new functionalities such as new iterative diagonalization algorithms, k-point sampling for electron band structures, geometry optimization and advanced algorithms for performing DFT calculations with local, semi-local, and hybrid exchange-correlation functionals. It can be used to study the electronic structures of both molecules and solids. So, we describe these new capabilities in this work through a few use cases. We also demonstrate the numerical accuracy and computational efficiency of KSSOLV on a variety of examples.
Purpose: Recently, compressed sensing (CS) based iterative reconstruction (IR) method is receiving attentions to reconstruct high quality cone beam computed tomography (CBCT) images using sparsely sampled or noisy projections. The aim of this study is to develop a novel baseline algorithm called Mask Guided Image Reconstruction (MGIR), which can provide superior image quality for both low-dose 3DCBCT and 4DCBCT under single mathematical framework. Methods: In MGIR, the unknown CBCT volume was mathematically modeled as a combination of two regions where anatomical structures are 1) within the priori-defined mask and 2) outside the mask. Then we update each part of images alternatively thorough solving minimization problems based on CS type IR. For low-dose 3DCBCT, the former region is defined as the anatomically complex region where it is focused to preserve edge information while latter region is defined as contrast uniform, and hence aggressively updated to remove noise/artifact. In 4DCBCT, the regions are separated as the common static part and moving part. Then, static volume and moving volumes were updated with global and phase sorted projection respectively, to optimize the image quality of both moving and static part simultaneously. Results: Examination of MGIR algorithm showed that high quality of both low-dose 3DCBCT and 4DCBCT images can be reconstructed without compromising the image resolution and imaging dose or scanning time respectively. For low-dose 3DCBCT, a clinical viable and high resolution head-and-neck image can be obtained while cutting the dose by 83%. In 4DCBCT, excellent quality 4DCBCT images could be reconstructed while requiring no more projection data and imaging dose than a typical clinical 3DCBCT scan. Conclusion: The results shown that the image quality of MGIR was superior compared to other published CS based IR algorithms for both 4DCBCT and low-dose 3DCBCT. This makes our MGIR algorithm potentially useful in various on-line clinical applications. Provisional Patent: UF#15476; WGS Ref. No. U1198.70067US00.
Purpose: Dual-energy CT (DECT) is being increasingly used for its capability of material decomposition and energy-selective imaging. A generic problem of DECT, however, is that the decomposition process is unstable in the sense that the relative magnitude of decomposed signals is reduced due to signal cancellation while the image noise is accumulating from the two CT images of independent scans. Direct image decomposition, therefore, leads to severe degradation of signal-to-noise ratio on the resultant images. Existing noise suppression techniques are typically implemented in DECT with the procedures of reconstruction and decomposition performed independently, which do not explore the statistical properties of decomposed images during the reconstruction for noise reduction. In this work, the authors propose an iterative approach that combines the reconstruction and the signal decomposition procedures to minimize the DECT image noise without noticeable loss of resolution. Methods: The proposed algorithm is formulated as an optimization problem, which balances the data fidelity and total variation of decomposed images in one framework, and the decomposition step is carried out iteratively together with reconstruction. The noise in the CT images from the proposed algorithm becomes well correlated even though the noise of the raw projections is independent on the two CT scans. Due to this feature, the proposed algorithm avoids noise accumulation during the decomposition process. The authors evaluate the method performance on noise suppression and spatial resolution using phantom studies and compare the algorithm with conventional denoising approaches as well as combined iterative reconstruction methods with different forms of regularization. Results: On the Catphan©600 phantom, the proposed method outperforms the existing denoising methods on preserving spatial resolution at the same level of noise suppression, i.e., a reduction of noise standard deviation by one order of magnitude. This improvement is mainly attributed to the high noise correlation in the CT images reconstructed by the proposed algorithm. Iterative reconstruction using different regularization, including quadratic orq-generalized Gaussian Markov random field regularization, achieves similar noise suppression from high noise correlation. However, the proposed TV regularization obtains a better edge preserving performance. Studies of electron density measurement also show that our method reduces the average estimation error from 9.5% to 7.1%. On the anthropomorphic head phantom, the proposed method suppresses the noise standard deviation of the decomposed images by a factor of ∼14 without blurring the fine structures in the sinus area. Conclusions: The authors propose a practical method for DECT imaging reconstruction, which combines the image reconstruction and material decomposition into one optimization framework. Compared to the existing approaches, our method achieves a superior performance on DECT imaging with respect to decomposition accuracy, noise reduction, and spatial resolution.
Graph clustering methods often critically rely on the symmetry of graph matrices. Developing analogous methods for digraphs often proves more challenging, because digraph matrices are typically asymmetric and not orthogonally diagonalizable. However, researchers have recently proposed several complex-valued Hermitian digraph matrices. In particular, one such representation has been utilized as an input to an algorithm for finding imbalanced cuts. In this work, we establish an algebraic relationship between this matrix and an associated real-valued matrix. We show using this real-valued matrix for imbalanced cut-finding algorithms is not only sufficient but advantageous. Our algorithm uses less memory and asymptotically less computation while provably preserving solution quality. We also show our method can be easily implemented using standing computational building blocks, possesses better numerical properties, and loans itself to a natural interpretation via an objective function relaxation argument. We empirically demonstrate these advantages on real world data sets and show how our algorithm can uncover meaningful cluster structure.
Purpose: Dual energy CT (DECT) imaging plays an important role in advanced imaging applications due to its material decomposition capability. Direct decomposition via matrix inversion suffers from significant degradation of image signal-to-noise ratios, which reduces clinical value. Existing de-noising algorithms achieve suboptimal performance since they suppress image noise either before or after the decomposition and do not fully explore the noise statistical properties of the decomposition process. We propose an iterative image-domain decomposition method for noise suppression in DECT, using the full variance-covariance matrix of the decomposed images. Methods: The proposed algorithm is formulated in the form of least-square estimation with smoothness regularization. It includes the inverse of the estimated variance-covariance matrix of the decomposed images as the penalty weight in the least-square term. Performance is evaluated using an evaluation phantom (Catphan 600) and an anthropomorphic head phantom. Results are compared to those generated using direct matrix inversion with no noise suppression, a de-noising method applied on the decomposed images, and an existing algorithm with similar formulation but with an edge-preserving regularization term. Results: On the Catphan phantom, our method retains the same spatial resolution as the CT images before decomposition while reducing the noise standard deviation of decomposed images by over 98%. The other methods either degrade spatial resolution or achieve less low-contrast detectability. Also, our method yields lower electron density measurement error than direct matrix inversion and reduces error variation by over 97%. On the head phantom, it reduces the noise standard deviation of decomposed images by over 97% without blurring the sinus structures. Conclusion: We propose an iterative image-domain decomposition method for DECT. The method combines noise suppression and material decomposition into an iterative process and achieves both goals simultaneously. The proposed algorithm shows superior performance on noise suppression with high image spatial resolution and low-contrast detectability. This work is supported by a Varian MRA grant.
To increase carbon (C) deposition in the soil and enhance crop resource use efficiency, characterizing root form and function is essential. Several root and soil traits have been linked to increased root-to-soil C transfer. Technology that could provide high-resolution characterization of many of these traits in field conditions would revolutionize our ability to study and understand how to increase C sequestration. In this effort, we developed an initial early prototype backscatter X-ray system for non-destructive imaging of root traits. We collected initial backscatter X-ray data in field and lab settings and carried out early analysis of these data. Along with this prototype, we also developed a suite of root phenotyping approaches including advanced minirhizotron image analysis, soil core imaging, and mesocosm imaging. Minirhizotron (MR) tubes are clear tubes inserted into the soil in the field and used to image roots and the surrounding soil. Our team has developed deep learning-based methods that can segment roots from soil that can learn from imprecise image-level labels. The ability to learn or fine-tune our deep learning algorithms from image-level labels allows easier and faster application of these approaches to new locations and new plant species. We have successfully implemented and applied our MR analysis approaches to thousands of switchgrass MR images collected across geographical regions. An advantage of MR imaging is the ability to collect root and soil images over time. Our soil core analysis included collecting hundreds of soil core samples from harvested switchgrass fields and imaging these cores with both X-ray CT and backscatter X-ray imaging. Initial segmentation approaches for the X-ray CT images of these cores have been developed and applied. An advantage of soil core analysis is that it preserves the three-dimensional structures of the roots and soil in the core collected. Our group also developed photogrammetry-based mesocosm root imaging and phenotyping approaches. In this approach, a plant was grown in a large mesocosm with a three-dimensional grid of thin supporting lines inserted throughout the mesocosm. After the plant (and, correspondingly, the root architecture is grown and established) the soil media was removed and the supporting lines approximately preserved the three-dimensional root architecture. Then, we applied photogrammetry techniques to create a three-dimensional digital representation of the root architecture for which we developed analysis algorithms including skeletonization. We carried out our phenotyping development with powerful switchgrass resources and physiological and agroecosystem modeling to deliver novel technology. This project contributes to multiple ARPA-E missions including reduction of foreign imports of energy, reduction of energy-related emissions including greenhouse gases, and ensuring that the United States maintains a technological lead in developing and deploying advanced energy technology. Furthermore, the developed tools could transform public and private plant breeding and could be broadly applicable to other crops and, potentially, other application areas. Our team of engineers, plant and soil scientists, and modelers i) developed an early prototype backscatter X-ray platform that can operate in field conditions; ii) developed a suite of root phenotyping and characterization approaches as described above; iii) developed and carried out plant biology and physiology roots studies and; iv) developed and implemented mechanistic physiological modeling.
Purpose: To facilitate adaptive image filtering operations, addressing spatial variations in both noise and signal. Such issues are prevalent in cone-beam projections, where physical effects such as X-ray scattering result in spatially variant noise, violating common assumptions of homogeneous noise and challenging conventional filtering approaches to signal extraction and noise suppression. Methods: We present a computational mechanism for probing into and quantifying the spatial variance of noise throughout an image. The mechanism builds a pyramid of local statistics at multiple spatial scales; local statistical information at each scale includes (weighted) mean, median, standard deviation, median absolute deviation, as well as histogram or dynamic range after local mean/median shifting. Based on inter-scale differences of local statistics, the spatial scope of distinguishable noise variation is detected in a semi- or un-supervised manner. Additionally, we propose and demonstrate the incorporation of such information in globally parametrized (i.e., non-adaptive) filters, effectively transforming the latter into spatially adaptive filters. The multi-scale mechanism is materialized by efficient algorithms and implemented in parallel CPU/GPU architectures. Results: We demonstrate the impact of local statistics for adaptive image processing and analysis using cone-beam projections of a Catphan phantom, fitted within an annulus to increase X-ray scattering. The effective spatial scope of local statistics calculations is shown to vary throughout the image domain, necessitating multi-scale noise and signal structure analysis. Filtering results with and without spatial filter adaptation are compared visually, illustrating improvements in imaging signal extraction and noise suppression, and in preserving information in low-contrast regions. Conclusion: Local image statistics can be incorporated in filtering operations to equip them with spatial adaptivity to spatial signal/noise variations. An efficient multi-scale computational mechanism is developed to curtail processing latency. Spatially adaptive filtering may impact subsequent processing tasks such as reconstruction and numerical gradient computations for deformable registration. NIH Grant No. R01-184173.
We present a trajectory technique, contour advection with surgery (CAS), for tracing the evolution of material contours in a specified (including observed) evolving flow. CAS uses the algorithms developed by Dritschel for contour dynamics/surgery to trace the evolution of specified contours. The contours are represented by a series of particles, which are advected by a specified, gridded, wind distribution. The resolution of the contours is preserved by continually adjusting the number of particles, and finescale features are produced that are not present in the input data (and cannot easily be generated using standard trajectory techniques). The reliability, and dependence on the spatial and temporal resolution of the wind field, of the CAS procedure is examined by comparisons with high-resolution numerical data (from contour dynamics calculations and from a general circulation model), and with routine stratospheric analyses. These comparisons show that the large-scale motions dominate the deformation field and that CAS can accurately reproduce small scales from low-resolution wind fields. The CAS technique therefore enables examination of atmospheric tracer transport at previously unattainable resolution.
Nonlinear fluid-structure interaction (FSI) problems on unstructured meshes in 3D appear many applications in science and engineering, such as vibration analysis of aircrafts and patient-specific diagnosis of cardiovascular diseases. In this work, we develop a highly scalable, parallel algorithmic and software framework for FSI problems consisting of a nonlinear fluid system and a nonlinear solid system, that are coupled monolithically. The FSI system is discretized by a stabilized finite element method in space and a fully implicit backward difference scheme in time. To solve the large, sparse system of nonlinear algebraic equations at each time step, we propose an inexact Newton-Krylov method together with a multilevel, smoothed Schwarz preconditioner with isogeometric coarse meshes generated by a geometry preserving coarsening algorithm. Here ''geometry'' includes the boundary of the computational domain and the wet interface between the fluid and the solid. We show numerically that the proposed algorithm and implementation are highly scalable in terms of the number of linear and nonlinear iterations and the total compute time on a supercomputer with more than 10,000 processor cores for several problems with hundreds of millions of unknowns.
Dissipative engineering is a powerful tool for quantum state preparation, and has drawn significant attention in quantum algorithms and quantum many-body physics in recent years. In this work, we introduce a novel approach using the Lindblad dynamics to efficiently prepare the ground state for general ab initio electronic structure problems on quantum computers, without variational parameters. These problems often involve Hamiltonians that lack geometric locality or sparsity structures, which we address by proposing two generic types of jump operators for the Lindblad dynamics. Type-I jump operators break the particle number symmetry and should be simulated in the Fock space. Type-II jump operators preserves the particle number symmetry and can be simulated more efficiently in the full configuration interaction space. For both types of jump operators, we prove that in a simplified Hartree-Fock framework, the spectral gap of our Lindbladian is lower bounded by a universal constant. For physical observables such as energy and reduced density matrices, the convergence rate of our Lindblad dynamics with Type-I jump operators remains universal, while the convergence rate with Type-II jump operators only depends on coarse grained information such as the number of orbitals and the number of electrons. To validate our approach, we employ a Monte Carlo trajectory-based algorithm for simulating the Lindblad dynamics for full ab initio Hamiltonians, demonstrating its effectiveness on molecular systems amenable to exact wavefunction treatment.
Street network data is widely used to study human-based activities and urban structure. Often, these data are geared towards transportation applications, which require highly granular, directed graphs that capture the complex relationships of potential traffic patterns. While this level of network detail is critical for certain fine-grained mobility models, it represents a hindrance for studies concerned with the morphology of the street network. For the latter case, street network simplification — the process of converting a highly granular input network into its most simple morphological form — is a necessary, but highly tedious preprocessing step, especially when conducted manually. In this manuscript, we develop and present a novel adaptive algorithm for simplifying street networks that is both fully automated and able to mimic results obtained through a manual simplification routine. The algorithm — available in the neatnet Python package — outperforms current state-of-the-art procedures when comparing those methods to manually, human-simplified data, while preserving network continuity.
Cryogenic-electron tomography (cryo-ET) permits the in situ visualization of biological macromolecules at the molecular level. Owing to the variable thickness of cells, tissues and organisms, frozen specimens may need to be thinned by cryo-focused ion beam (FIB) milling to produce thin (<500 nm) cryo-lamellae suitable for cryo-ET. Locating regions of interest remains a challenge because untargeted milling can lead to inadvertent ablation and removal of regions of interest. Correlative light and electron microscopy, combined with cryo-FIB milling, can guide the identification of labeled targets in the cellular milieu. Multiple transfers between cryo-imaging instruments, cumbersome correlation algorithms, limited accuracy and low throughput have hindered the routine adoption of cryo-FIB milling within a multimodal correlative workflow for in situ structural biology. Here, in this study, we present a workflow for 3D correlative cryo-fluorescence light microscopy-FIB-ET that streamlines fluorescence light microscopy-guided FIB milling, improving throughput while preserving both structural and contextual information. The complete integration of hardware and software described here minimizes sample contamination from cross-platform exchanges and greatly enhances the efficiency of 3D targeting in cryo-milling. We then describe procedures for implementing montage parallel array cryo-ET (MPACT), which can be easily adapted to any modern life-science transmission electron microscope. MPACT supports high-throughput cryo-ET acquisitions (10 tilt series in 1.5 h) for structure determination and comprehensive contextual understanding of macromolecules within their native surroundings. A complete session from sample preparation to MPACT data processing takes 5−7 d for an individual experienced in both cryo-EM and cryo-FIB milling.
We aim at showcasing the scalability of Gaussian Process (GP). The naive GP implementation scales cubically with data size, which can be prohibitive, so GP has not heretofore been considered suitable for very large-scale problem settings. We take advantage of GPyTorch, a library for scalable GPs built on top of PyTorch that incorporates GPU acceleration. With GPyTorch, one can achieve nearly linear scaling with structured kernel interpolation (SKI) and constant-time predictive covariances computation with LanczOs Variance Estimates (LOVE) while preserving accuracy. We also take advantage of the computational power of ThetaGPU, a supercomputer of Argonne Leadership Computing Facility (ALCF). In addition, we implement a scalable, GPU-ready version of Targeted Adaptive Design (TAD), a GP-based data-driven algorithm that efficiently searches the control space of an advanced manufacturing experiment for settings capable of producing a required design within a specified tolerance, despite the poorly known mapping from control settings to design. We finally show our benchmarking for GPyTorch and TAD performance on CPU vs. ThetaGPU and discuss the results and implications.
The Large Hadron Collider (LHC) at CERN smashes protons together at close to the speed of light with seven times the energy of the most powerful accelerators built up to now. Some of the collision energy is turned into mass, creating new particles which are observed in the Compact Muon Solenoid (CMS) particle detector. CMS data is analyzed by scientists around the world to build up a picture of what happened at the heart of the collision. This will help us answer questions such as: ”what is the Universe really made of and what forces act within it?” and ”what gives everything substance?”. All the data produced by the experiment are collected and stored in a distributed system, since it must provide an high throughput and performing access to these data to scientists and physicists spread all over the world. In order to answer the previous questions and many others, CMS users must first obtain a copy of a portion of these data, and then to analyze it, therefore the first challenge is to decide in which storage site to save this duplicate so they can access it as quickly as possible. The second issue is each storage site shares a limited memory space with many CMS users, and each one needs to be assigned to a well defined personal amount of storage to pin data he needs. The main goal of my Summer Internship is to make scalable and automatic this user-site mapping which is based on a preexisting policy, proving a structured and organized algorithm to accomplish this task. Hence we are going to define, and solve, the main challenges encountered, and the technical solution used to generalize the algorithm to handle different policies for different countries.
Abstract. Strongly coupled nonlinear phenomena such as those described by Earth system models (ESMs) are composed of multiple component models with independent mesh topologies and scalable numerical solvers. A common operation in ESMs is to remap or interpolate component solution fields defined on their computational mesh to another mesh with a different combinatorial structure and decomposition, e.g., from the atmosphere to the ocean, during the temporal integration of the coupled system. Several remapping schemes are currently in use or available for ESMs. However, a unified approach to compare the properties of these different schemes has not been attempted previously. We present a rigorous methodology for the evaluation and intercomparison of remapping methods through an independently implemented suite of metrics that measure the ability of a method to adhere to constraints such as grid independence, monotonicity, global conservation, and local extrema or feature preservation. A comprehensive set of numerical evaluations is conducted based on a progression of scalar fields from idealized and smooth to more general climate data with strong discontinuities and strict bounds. We examine four remapping algorithms with distinct design approaches, namely ESMF Regrid (Hill et al., 2004), TempestRemap (Ullrich and Taylor, 2015), generalized moving least squares (GMLS) (Trask and Kuberry, 2020) with post-processing filters, and WLS-ENOR (Li et al., 2020). By repeated iterative application of the high-order remapping methods to the test fields, we verify the accuracy of each scheme in terms of their observed convergence order for smooth data and determine the bounded error propagation using challenging, realistic field data on both uniform and regionally refined mesh cases. In addition to retaining high-order accuracy under idealized conditions, the methods also demonstrate robust remapping performance when dealing with non-smooth data. There is a failure to maintain monotonicity in the traditional L2-minimization approaches used in ESMF and TempestRemap, in contrast to stable recovery through nonlinear filters used in both meshless GMLS and hybrid mesh-based WLS-ENOR schemes. Local feature preservation analysis indicates that high-order methods perform better than low-order dissipative schemes for all test cases. The behavior of these remappers remains consistent when applied on regionally refined meshes, indicating mesh-invariant implementations. The MIRA intercomparison protocol proposed in this paper and the detailed comparison of the four algorithms demonstrate that the new schemes, namely GMLS and WLS-ENOR, are competitive compared to standard conservative minimization methods requiring computation of mesh intersections. The work presented in this paper provides a foundation that can be extended to include complex field definitions, realistic mesh topologies, and spectral element discretizations, thereby allowing for a more complete analysis of production-ready remapping packages.
Empirical probability distributions derived from the data are the signatures of physical processes generating the data. Distributions defined on different space-time windows can be compared and differences or changes can be attributed to physical processes. This presentation discusses on ways to reduce remote sensing data in a way that preserves information, focusing on the rate-distortion theory and using the entropy-constrained vector quantization algorithm.