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At least 1,657 records · Page 92

A bootstrapping approach to social media quantification

Abstract This work considers the use of classifiers in a downstream aggregation task estimating class proportions, such as estimating the percentage of reviews for a movie with positive sentiment. We derive the bias and variance of the class proportion estimator when taking classification error into account to determine how to best trade off different error types when tuning a classifier for these tasks. Additionally, we propose a method for constructing confidence intervals that correctly adjusts for classification error when estimating these statistics. We conduct experiments on four document classification tasks comparing our methods to prior approaches across classifier thresholds, sample sizes, and label distributions. Prior approaches have focused on providing the most accurate point estimate while this work focuses on the creation of correct confidence intervals that appropriately account for classifier error. Compared to the prior approaches, our methods provide lower error and more accurate confidence intervals.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Author Correction: Informed-Proteomics: open-source software package for top-down proteomics

Correction to: Nature Methods 14, 909–914, https://doi.org/10.1038/nmeth.4388 (2017), published online 7 August 2017. In the version of this article initially published, the authors erroneously reported the search mode that was used for ProSightPC 3.0 in the Online Methods and in Supplementary Table 3. The results presented in Fig. 5 were obtained with ‘absolute mass’ search mode, not ‘biomarker discovery’ search mode. The ‘biomarker discovery’ search mode of ProSightPC 3.0 looks for subsequences of those contained in the annotated proteoform database (e.g., truncated forms from degradation and/or cleavage). This search mode is expected to generate similar numbers of identifications as Informed-Proteomics, but is also expected to take dramatically longer (~480 CPU hours). Unfortunately, because of these heavy computational requirements, the authors were unable to complete an analysis using this search mode. They chose to use ‘absolute mass’ mode to illustrate the effect of search mode and database choice on the results. ‘Absolute mass’ mode is the most restrictive of the search modes illustrated in Fig. 5, as it searches only for proteoforms explicitly listed in the proteoform database within a user-defined mass tolerance. In addition, in the supplementary information originally published online, Supplementary Table 3 incorrectly stated that ProSightPC v3.0 was used in ‘biomarker discovery’ mode. ‘Absolute mass’ mode was the mode actually used in this comparison. These errors have been corrected in the HTML and PDF versions of this article and in the associated supplementary information.

Park, Jungkap↗

Coronagraphic Amplitude and Phase Correction for Detecting Planets

Detection of earth-like planets around other stars using coronagraphy requires the optical beam into the coronagraph to be extremely uniform in both phase and amplitude. Errors in phase can be corrected using a deformable mirror, and error in amplitude can be corrected using a spatial light modulator, both in the pupil plan,a. These corrections can be combined using a Michelson interferometer. If amplitude corrections of only a few percent range are needed, the required accuracy of 10 (circumflex) -4 can be obtained with spatial light modulators with the modest dynamic range of 8 bits.

Woodgate, Bruce E.↗

The AAMP5/AAMP-FV project

This presentation describes a project, formal verification of the microcode in the AAMP5 microprocessor, conducted to explore how formal techniques for specification and verification could be introduced into an industrial process. Sponsored by the Systems Validation Branch of NASA Langley and by Collins Commercial Avionics, a division of Rockwell International, it was conducted by Collins and the SRI International Computer Science Laboratory. The project consisted of specifying in the PVS language developed by SRI a portion of a Rockwell proprietary microprocessor, the AAMP5, at both the instruction set and register-transfer levels and using the PVS theorem prover to prove the microcode correct for a representative subset of instructions. While this presentation includes a brief technical overview, its emphasis is on the lessons learned in using PVS for an example of this size and the implications for using formal methods in an industrial setting. The central result of this project was to demonstrate the feasibility of formally specifying a commercial microprocessor and the use of mechanical proofs of correctness to verify microcode. This is particularly significant since the AAMP5 was not designed for formal verification, but to provide a more than three fold performance improvement, by pipelining instruction execution, while remaining object code compatible with the earlier AAMP2. As a consequence, the AAMP5 is one of the most complex microprocessors to which formal methods have been applied. Another key result was the discovery of both actual and seeded errors. Two actual microcode errors were discovered and corrected during development of the formal specification, illustrating the value of simply creating a precise specification. Two seeded errors were systematically uncovered while doing correctness proofs. One of these was an actual error that had been discovered after first fabrication but left in the microcode provided to SRI. The other error was designed to be unlikely to be detected by walkthroughs, testing, or simulation. Several other results emerged during the project, including the ease with which practicing engineers became comfortable with PVS, the need for libraries of general purpose theories, the usefulness of formal specification in revealing errors, the natural fit between formal specification and inspections, the difficulty of selecting the best style of specification for a new problem domain, the high level of assurance provided by proofs of correctness, and the need to engineer proof strategies for reuse.

Miller, Steven P.↗

Procedure Parsing: A Method for Parsing Handwritten Documents into Computer-Based Procedures

The nuclear industry is heavily procedure driven, where almost everything has a step-by-step instruction that is expected to be followed in detail. Historically, these procedures were printed on paper copies. Recently, the industry transitioned towards electronic copies (i.e., PDFs on tablets). One major drive for this transition is the introduction of human error and loss of situation awareness when using paper copies. However, electronic copies of documents inherently have the same error traps as their paper cousins. Therefore, there is an increased interest in a way to utilize the information in the step-by-step guidance, but to present it in a dynamic manner that guides the user and adapts to any encountered conditions. Researchers at Idaho National Laboratory propose a flexible, automated method based on document parsing and augmented by natural language processing (NLP) techniques, to address these shortcomings and capitalize on these recent advancements in machine learning. The proposed method provides a cost-effective solution for computer-assisted procedure parsing of hand-written control room procedures, originally authored in Word or PDF formats, into instructions that can be displayed as computer-based procedures (CBP) in a modern graphical user interface. The researchers devised, implemented and demonstrated the Operating Procedure Extender for Novel Systems (OPENS) method in 2020. The key to OPENS is to map the original procedure text into a context-free grammar, tying content to equipment, locations, and other steps, actions, etc. This formal grammar is then used to isolate and define keywords and actions verbs, such as “measure” or “evaluate” and tie them to specific equipment referenced within that step or located in other steps, substeps, actions, subactions and tables throughout the procedure. OPENS generates an abstract syntax tree from the document which it uses to store a copy of this information in the open-standard, machine-readable and human-readable file formats XML and JSON. The XML is useful to preserve the relational aspects of the procedure for referencing tables and branching information so the user can be directed to the next appropriate active step based on the values entered for that step and previous steps. The JSON is useful for storing and exchanging data objects used to track responses to previous steps and state changes in simulated environments. In future iterations, these formats can also be used for storing more detailed information about input during plant operation or simulation. The techniques the researcher developed could further be improved by integration of recent advancements in machine learning. NLP methods could standardize documents, correct for grammatical error, and provide automated semantic validation. The researcher expects that self-supervised techniques applied to collections of natural language instructions could strengthen the model with broader context. All these methods together give us a practical way to automatically extract protocols from documents and user interactions, empowering researchers, procedure writers and nuclear operators while moving the industry forward.

99 GENERAL AND MISCELLANEOUS↗

Harmonizing solar induced fluorescence across spatial scales, instruments, and extraction methods using proximal and airborne remote sensing: A multi-scale study in a soybean field

Solar-induced chlorophyll fluorescence (SIF) has been widely used to track vegetation photosynthesis at different scales ranging from in-situ measurements to satellite products. Airborne platforms sample SIF data at a spatial scale intermediate between in-situ and satellite, matching that of ground measurement (e.g. flux tower footprints and other field sampling), enabling us to explore causes of SIF variation and validate satellite-based SIF products. However, harmonizing SIF across sensors and platforms (correcting for systematic errors to yield a consistent, comparable SIF product) is challenging because SIF can be retrieved in different absorption windows, with different instruments and methods complicating the comparison between different observational levels (i.e., ground, airborne, satellites) and between sites equipped with different instruments with varying optical properties (spectral resolution and sampling intervals, spatial resolution). Additionally, the spatial and temporal variability of atmospheric properties can influence the retrieval of the weak SIF signal. Because of these complications, direct comparisons of airborne and ground SIF across scales are rarely attempted. Here, in this study, we combined airborne SIF data with simultaneous ‘ground truth’ data collected by stationary and mobile platforms in a soybean field in Nebraska, USA. In this effort, we tested several SIF extraction methods, including Fraunhofer Line Discrimination (FLD), improved Fraunhofer Line Discrimination (iFLD), Spectral Fitting Method (SFM), SpecFit, and a Singular Vector Decomposition (SVD) method. The SpecFit method was sensitive to the 715–740 nm water bands and removing the water bands in the fitting process yielded better agreement between the airborne and ground SIF spectra. Accurate estimation of the ground level downwelling irradiance obtained by ground measurements over a calibration target improved agreement between airborne and ground SIF retrievals at the O 2 A band, and allowed us to derive a SIF dataset with improved agreement across platforms and sampling scales. This experimental approach provided a method for generating comparable SIF signals across instruments, methods and platforms, which is critical to understanding the SIF-GPP relationship at different scales and to cross-validate the diversity of platforms used for satellite products calibration and validation.

54 ENVIRONMENTAL SCIENCES↗

Stable Symmetry-Protected Topological Phases in Systems with Heralded Noise

Here, we present a family of local quantum channels whose steady-states exhibit stable mixed-state symmetry-protected topological (SPT) order. Motivated by recent experimental progress on "erasure conversion" techniques that allow one to identify ($\textit{herald}$) decoherence processes, we consider open systems with biased erasure noise, which leads to strongly symmetric heralded errors. We utilize this heralding to construct a local correction protocol that effectively confines errors into short-ranged pairs in the steady-state. Using a combination of numerical simulations and mean-field analysis, we show that our protocol stabilizes SPT order against a sufficiently low rate of decoherence. As the rate of heralded noise increases, SPT order is eventually lost through a directed percolation transition. We further find that while introducing unheralded errors destroys SPT order in the limit of long length- and time-scales, the correction protocol is sufficient for ensuring that local SPT order persists, with a correlation length that diverges as $\xi \sim (1-f_e)^{-1/2}$, where $f_e$ is the fraction of errors that are heralded.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules

Abstract Materials simulations involving strongly correlated electrons pose fundamental challenges to state‐of‐the‐art electronic structure methods but are hypothesized to be the ideal use case for quantum computing algorithms. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real‐world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near‐term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using the VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies using it have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near‐term feasibility of modeling a molecule with d‐orbitals on real quantum hardware. We demonstrate that the inclusion of d‐orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE + UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

tih_vqe [SWR-23-32]

This software supports the paper, "Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules," published in the International Journal of Quantum Chemistry, whose abstract is as follows: Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real-world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately-sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near-term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near-term feasibility of modeling a molecule with d-orbitals on real quantum hardware. We demonstrate that the inclusion of d-orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE+UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

Graf, Peter↗

Coastal Zone Color Scanner atmospheric correction algorithm - Multiple scattering effects

Errors due to multiple scattering which are expected to be encountered in application of the current Coastal Zone Color Scanner (CZCS) atmospheric correction algorithm are analyzed. The analysis is based on radiative transfer computations in model atmospheres, in which the aerosols and molecules are distributed vertically in an exponential manner, with most of the aerosol scattering located below the molecular scattering. A unique feature of the analysis is that it is carried out in scan coordinates rather than typical earth-sun coordinates, making it possible to determine the errors along typical CZCS scan lines. Information provided by the analysis makes it possible to judge the efficacy of the current algorithm with the current sensor and to estimate the impact of the algorithm-induced errors on a variety of applications.

Gordon, Howard R.↗

Using Redundancy To Reduce Errors in Magnetometer Readings

A method of reducing errors in noisy magnetic-field measurements involves exploitation of redundancy in the readings of multiple magnetometers in a cluster. By "redundancy"is meant that the readings are not entirely independent of each other because the relationships among the magnetic-field components that one seeks to measure are governed by the fundamental laws of electromagnetism as expressed by Maxwell's equations. Assuming that the magnetometers are located outside a magnetic material, that the magnetic field is steady or quasi-steady, and that there are no electric currents flowing in or near the magnetometers, the applicable Maxwell 's equations are delta x B = 0 and delta(raised dot) B = 0, where B is the magnetic-flux-density vector. By suitable algebraic manipulation, these equations can be shown to impose three independent constraints on the values of the components of B at the various magnetometer positions. In general, the problem of reducing the errors in noisy measurements is one of finding a set of corrected values that minimize an error function. In the present method, the error function is formulated as (1) the sum of squares of the differences between the corrected and noisy measurement values plus (2) a sum of three terms, each comprising the product of a Lagrange multiplier and one of the three constraints. The partial derivatives of the error function with respect to the corrected magnetic-field component values and the Lagrange multipliers are set equal to zero, leading to a set of equations that can be put into matrix.vector form. The matrix can be inverted to solve for a vector that comprises the corrected magnetic-field component values and the Lagrange multipliers.

Kulikov, Igor↗

On the accuracy of stratospheric aerosol extinction derived from in situ size distribution measurements and surface area density derived from remote SAGE II and HALOE extinction measurements

In situ stratospheric aerosol measurements, from University of Wyoming optical particle counters (OPCs), are compared with Stratospheric Aerosol Gas Experiment (SAGE) II (versions 6.2 and 7.0) and Halogen Occultation Experiment (HALOE) satellite measurements to investigate differences between SAGE II/HALOE-measured extinction and derived surface area and OPC-derived extinction and surface area. Coincident OPC and SAGE II measurements are compared for a volcanic (1991-1996) and nonvolcanic (1997 2005) period. OPC calculated extinctions agree with SAGE II measurements, within instrumental uncertainty, during the volcanic period, but have been a factor of 2 low during the nonvolcanic period. Three systematic errors associated with the OPC measurements, anisokineticity, inlet particle evaporation, and counting efficiency, were investigated. An overestimation of the OPC counting efficiency is found to be the major source of systematic error. With this correction OPC calculated extinction increases by 15 30% (30 50%) for the volcanic (nonvolcanic) measurements. These changes significantly improve the comparison with SAGE II and HALOE extinctions in the nonvolcanic cases but slightly degrade the agreement in the volcanic period. These corrections have impacts on OPC-derived surface area density, exacerbating the poor agreement between OPC and SAGE II (version 6.2) surface areas. This disparity is reconciled with SAGE II version 7.0 surface areas. For both the volcanic and nonvolcanic cases these changes in OPC counting efficiency and in the operational SAGE II surface area algorithm leave the derived surface areas from both platforms in significantly better agreement and within the 40% precision of the OPC moment calculations.

54 ENVIRONMENTAL SCIENCES↗

Machine learning for accuracy in density functional approximations

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the predictive power of computationally efficient electronic structure methods, such as density functional theory, to chemical accuracy and to correct for fundamental errors in density functional approaches. In this paper, recent progress in applying machine learning to improve the accuracy of density functional and related approximations is reviewed. Promises and challenges in devising machine learning models transferable between different chemistries and materials classes are discussed with the help of examples applying promising models to systems far outside their training sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design and characterization of a W‐band wide‐beam horn for radio holography

Abstract A W‐band wide‐beam horn suitable for prime‐focus feed is described in this paper. It was designed to provide better illuminations for outer panels of larger reflector antennas and to improve performance of radio holography systems. Much effort has been spent on precise characterization of the amplitude and phase patterns of the wide beam horn which has a direct impact on the measurement accuracy of the radio holography. A far‐field measurement setup with the correction of phase errors due to cable flexing has been developed. Good beam pattern agreement has been achieved between simulation and measurement.

Zhang, Xiaoling↗

Mesh-based super-resolution of fluid flows with multiscale graph neural networks

A graph neural network (GNN) approach is introduced in this work which enables mesh-based three-dimensional super-resolution of fluid flows. In this framework, the GNN is designed to operate not on the full mesh-based field at once, but on localized meshes of elements (or cells) directly. To facilitate mesh-based GNN representations in a manner similar to spectral (or finite) element discretizations, a baseline GNN layer (termed a message passing layer, which updates local node properties) is modified to account for synchronization of coincident graph nodes, rendering compatibility with commonly used element-based mesh connectivities. Furthermore, the architecture is multiscale in nature, and is comprised of a combination of coarse-scale and fine-scale message passing layer sequences (termed processors) separated by a graph unpooling layer. The coarse-scale processor embeds a query element (alongside a set number of neighboring coarse elements) into a single latent graph representation using coarse-scale synchronized message passing over the element neighborhood, and the fine-scale processor leverages additional message passing operations on this latent graph to correct for interpolation errors. Demonstration studies are performed using hexahedral mesh-based data from Taylor–Green Vortex and backward-facing step flow simulations at Reynolds numbers of 1600 and 3200. Through analysis of both global and local errors, the results ultimately show how the GNN is able to produce accurate super-resolved fields compared to targets in both coarse-scale and multiscale model configurations. Reconstruction errors for fixed architectures were found to increase in proportion to the Reynolds number. Geometry extrapolation studies on a separate cavity flow configuration show promising cross-mesh capabilities of the super-resolution strategy.

Backward-facing step↗

A high order characteristic discontinuous Galerkin scheme for advection on unstructured meshes

A new characteristic discontinuous Galerkin (CDG) advection scheme is presented. In contrast to standard discontinuous Galerkin schemes, the test functions themselves follow characteristics in order to ensure conservation and the edges of each element are also traced backwards along characteristics in order to create a swept region , which is integrated in order to determine the mass flux across the edge. Both the accuracy and performance of the scheme are greatly improved by the use of large Courant–Friedrichs–Lewy numbers for a shear flow test case and the scheme is shown to scale sublinearly with the number of tracers being advected, outperforming a standard flux corrected transport scheme for 10 or more tracers with a linear basis. Moreover the CDG scheme may be run to arbitrarily high order spatial accuracy and on unstructured grids, and is shown to give the correct order of error convergence for piecewise linear and quadratic bases on regular quadrilateral and hexahedral planar grids. Using a modal Taylor series basis, the scheme may be made monotone while preserving conservation with the use of a standard slope limiter, although this reduces the formal accuracy of the scheme to first order. The second order scheme is roughly as accurate as the incremental remap scheme with nonlocal gradient reconstruction at half the horizontal resolution. Furthermore, the scheme is being developed for implementation within the Model for Prediction Across Scales (MPAS) Ocean model, an unstructured grid finite volume ocean model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Curating a comprehensive set of enzymatic reaction rules for efficient novel biosynthetic pathway design

Enzyme substrate promiscuity has significant implications for metabolic engineering. The ability to predict the space of possible enzymatic side reactions is crucial for elucidating underground metabolic networks in microorganisms, as well as harnessing novel biosynthetic capabilities of enzymes to produce desired chemicals. Reaction rule-based cheminformatics platforms have been implemented to computationally enumerate possible promiscuous reactions, relying on existing knowledge of enzymatic transformations to inform novel reactions. However, past versions of curated reaction rules have been limited by a lack of comprehensiveness in representing all possible transformations, as well as the need to prune rules to enhance computational efficiency in pathway expansion. To this end, we curated a set of 1224 most generalized reaction rules, automatically abstracted from atom-mapped MetaCyc reactions and verified to uniquely cover all common enzymatic transformations. Additionally, we developed a framework to systematically identify and correct redundancies and errors in the curation process, resulting in a minimal, yet comprehensive, rule set. These reaction rules were capable of reproducing more than 85% of all reactions in the KEGG and BRENDA databases, for which a large fraction of reactions is not present in MetaCyc. Our rules exceed all previously published rule sets for which reproduction was possible in this coverage analysis, which allows for the exploration of a larger space of known enzymatic transformations. By leveraging the entire knowledge of possible metabolic reactions through generalized enzymatic reaction rules, we are able to better utilize underground metabolic pathways and accelerate novel biosynthetic pathway design to enable bioproduction towards a wider range of new molecules.

59 BASIC BIOLOGICAL SCIENCES↗