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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A Workflow for Visual Diagnostics of Binary Classifiers using Instance-Level Explanations

In this paper, we propose a visual analytics workflow to help data scientists explore, diagnose, and understand the decisions made by a binary classifier. The approach leverages “instance-level explanations”, measures of local feature relevance that explain single instances and uses them to build a set of visual representations that guide the users in their investigation. The workflow is based on three main visual representations and steps: one based on aggregate statistics to see how data distributes across correct or incorrect decisions; one based on explanations to understand which features are used to make these decisions; and one based on raw data, to derive insights on potential root causes for the observed patterns. The work is validated through a long-term collaboration with a group of healthcare professionals who used our method to make sense of machine learning models they developed. The case studies from this collaboration demonstrate that the proposed method helps experts derive useful knowledge about the model and the phenomena it describes and also generates useful hypotheses on how a model can be improved.

Krause, Josua↗
DOE OSTI2016

Automatic anatomy recognition in whole-body PET/CT images

Purpose: Whole-body positron emission tomography/computed tomography (PET/CT) has become a standard method of imaging patients with various disease conditions, especially cancer. Body-wide accurate quantification of disease burden in PET/CT images is important for characterizing lesions, staging disease, prognosticating patient outcome, planning treatment, and evaluating disease response to therapeutic interventions. However, body-wide anatomy recognition in PET/CT is a critical first step for accurately and automatically quantifying disease body-wide, body-region-wise, and organwise. This latter process, however, has remained a challenge due to the lower quality of the anatomic information portrayed in the CT component of this imaging modality and the paucity of anatomic details in the PET component. In this paper, the authors demonstrate the adaptation of a recently developed automatic anatomy recognition (AAR) methodology [Udupa et al., “Body-wide hierarchical fuzzy modeling, recognition, and delineation of anatomy in medical images,” Med. Image Anal. 18, 752–771 (2014)] to PET/CT images. Their goal was to test what level of object localization accuracy can be achieved on PET/CT compared to that achieved on diagnostic CT images. Methods: The authors advance the AAR approach in this work in three fronts: (i) from body-region-wise treatment in the work of Udupa et al. to whole body; (ii) from the use of image intensity in optimal object recognition in the work of Udupa et al. to intensity plus object-specific texture properties, and (iii) from the intramodality model-building-recognition strategy to the intermodality approach. The whole-body approach allows consideration of relationships among objects in different body regions, which was previously not possible. Consideration of object texture allows generalizing the previous optimal threshold-based fuzzy model recognition method from intensity images to any derived fuzzy membership image, and in the process, to bring performance to the level achieved on diagnostic CT and MR images in body-region-wise approaches. The intermodality approach fosters the use of already existing fuzzy models, previously created from diagnostic CT images, on PET/CT and other derived images, thus truly separating the modality-independent object assembly anatomy from modality-specific tissue property portrayal in the image. Results: Key ways of combining the above three basic ideas lead them to 15 different strategies for recognizing objects in PET/CT images. Utilizing 50 diagnostic CT image data sets from the thoracic and abdominal body regions and 16 whole-body PET/CT image data sets, the authors compare the recognition performance among these 15 strategies on 18 objects from the thorax, abdomen, and pelvis in object localization error and size estimation error. Particularly on texture membership images, object localization is within three voxels on whole-body low-dose CT images and 2 voxels on body-region-wise low-dose images of known true locations. Surprisingly, even on direct body-region-wise PET images, localization error within 3 voxels seems possible. Conclusions: The previous body-region-wise approach can be extended to whole-body torso with similar object localization performance. Combined use of image texture and intensity property yields the best object localization accuracy. In both body-region-wise and whole-body approaches, recognition performance on low-dose CT images reaches levels previously achieved on diagnostic CT images. The best object recognition strategy varies among objects; the proposed framework however allows employing a strategy that is optimal for each object.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2019

Multi-Formalism Modeling for Disaster Resilience, Forecasting, and Response

Disaster response preparedness, risk mitigation, and effective post-event response are critical for national security, public health, and economic integrity. For areas impacted by extreme events, timely and accurate impact assessments of lifeline infrastructures are critical. Traditional disaster management and situational awareness platforms are not capable of handling the massive influx of available information from traditional and non-traditional sources. Next-generation analytic assessment approaches, where use of dynamically sourced, heterogeneous data with near real-time availability are integrated into a continually-updated analytics framework. The objective of this research was to develop a foundational multi-formalism modeling platform to integrate novel data sources for use in improving situational awareness after a disaster event. Specifically, to 1) provide an architecture for machine-learning based data fusion various multi-sensor datasets; 2) classify, geolocate, and temporally bin novel data sources for use in spatially-enabled machine-learning based data fusion; and 3) derive confidence-based observation data with machine-learning based prediction to fill spatial and temporal observation gaps. This project developed a reusable cloud-based pipeline architecture for ingesting, storing, and analyzing relevant data, executing a range of deep-learning models, and visualize the information geographically. The pipeline development was informed by previous PNNL investments (StreamKit) and built upon leading-edge technologies consisting of: 1) a raw datastore; 2) a data enrichment pipeline with custom and third-party analytics; 3) enriched data storage; and 4) a custom UI to display the enriched data. Machine learning/deep learning models were selected and tested to classify social media images for relevancy and presence of flood waters. Our custom trained relevance models were run on a validation dataset and the overall accuracy of the relevance classifiers ranged from 65% to 90%. We found that convolutional neural network (CNN) models were both faster and more accurate than more traditional machine learning models. We applied the relevance classifier to remove non-relevant images and then undertook a limited training of CNN models to detect flood on ~1,800 labeled images. The testing accuracy of the flood detection models were ~88%. To improve the geographic location of both social media and oblique aerial images we tested a multi-step workflow built on a pre-trained deep-learning model. To identify similarity features from test and reference scenes, we applied the Xception and Faiss models to a set of test images with inaccurate spatial locations, as well and precisely-located reference scenes from the general area. Matching reference scenes to the test scenes with the closest similarity index had limited success in improving the precision of test scene location and additional methods have been identified for testing. Data fusion between authoritative geographic data (satellite imaging) and non-authoritative crowdsourced data is an underlying theme throughout this research and methods are tested bring these data to a common geographic form through feature matching and transformations. The automated extraction of supporting information for disaster response from oblique aerial images or ground-level social media images is accomplished through semantic image segmentation and transformation. The non-authoritative data are used to validate the authoritative data collections and processing and optionally, t+0 flood models. In addition, the common form geographic data are combined with other static landscape features to develop spatially-explicit training vectors used in deep generative statistical inference models to develop complex non-linear relationships in static and dynamic data and ultimately derive a spatially continuous and probabilistic assessment of flood damage with the event domain.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Moving closer to experimental level materials property prediction using AI

Abstract While experiments and DFT-computations have been the primary means for understanding the chemical and physical properties of crystalline materials, experiments are expensive and DFT-computations are time-consuming and have significant discrepancies against experiments. Currently, predictive modeling based on DFT-computations have provided a rapid screening method for materials candidates for further DFT-computations and experiments; however, such models inherit the large discrepancies from the DFT-based training data. Here, we demonstrate how AI can be leveraged together with DFT to compute materials properties more accurately than DFT itself by focusing on the critical materials science task of predicting “formation energy of a material given its structure and composition”. On an experimental hold-out test set containing 137 entries, AI can predict formation energy from materials structure and composition with a mean absolute error (MAE) of 0.064 eV/atom; comparing this against DFT-computations, we find that AI can significantly outperform DFT computations for the same task (discrepancies of $$>0.076$$ > 0.076 eV/atom) for the first time.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Multi-level coupled cluster theory

We present a general formalism where different levels of coupled cluster theory can be applied to different parts of the molecular system. The system is partitioned into subsystems by Cholesky decomposition of the one-electron Hartree-Fock density matrix. In this way the system can be divided across chemical bonds without discontinuities arising. The coupled cluster wave function is defined in terms of cluster operators for each part and these are determined from a set of coupled equations. The total wave function fulfills the Pauli-principle across all borders and levels of electron correlation. We develop the associated response theory for this multi-level coupled cluster theory and present proof of principle applications. The formalism is an essential tool in order to obtain size-intensive complexity in the calculation of local molecular properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Split representation of adaptively compressed polarizability operator

The polarizability operator plays a central role in density functional perturbation theory and other perturbative treatment of first principle electronic structure theories. The cost of computing the polarizability operator generally scales as O(Ne4) where Ne is the number of electrons in the system. The recently developed adaptively compressed polarizability operator (ACP) formulation [L. Lin, Z. Xu and L. Ying, Multiscale Model. Simul. 2017] reduces such complexity to O(Ne 3 ) in the context of phonon calculations with a large basis set for the first time, and demonstrates its effectiveness for model problems. In this paper, we improve the performance of the ACP formulation by splitting the polarizability into a near singular component that is statically compressed, and a smooth component that is adaptively compressed. The new split representation maintains the O(Ne 3 ) complexity, and accelerates nearly all components of the ACP formulation, including Chebyshev interpolation of energy levels, iterative solution of Sternheimer equations, and convergence of the Dyson equations. For simulation of real materials, we discuss how to incorporate nonlocal pseudopotentials and finite temperature effects. In this work, we demonstrate the effectiveness of our method using one-dimensional model problem in insulating and metallic regimes, as well as its accuracy for real molecules and solids.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Neural network interatomic potential-driven analysis of phase stability in Ti–V alloys at the atomistic scale

The evolution of the ω phase in titanium–vanadium (Ti–V) alloys is critical for their mechanical properties, particularly in aerospace and biomedical applications. Here, this study employs a Rapid Artificial Neural Network (RANN) potential to model the ω phase evolution at the atomistic level, demonstrating a high degree of consistency with experimental observations, unlike the Modified Embedded Atom Method (MEAM), which fails to capture this phase transformation accurately. RANN simulations replicate key phenomena such as the nucleation of α precipitates at ω/β interfaces and accurate lattice orientations, enhancing our understanding of phase stability and transformation kinetics. The findings affirm that RANN potentials can significantly improve the prediction accuracy of complex material behaviors, offering a powerful tool for designing advanced materials with tailored properties such as solute effect in various stacking fault energies. This approach not only bridges the gap between theoretical predictions and empirical data but also sets a new direction for future research in materials science, emphasizing the integration of machine learning techniques in the development and optimization of new alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2016

West Flank Coso FORGE: 3D Temperature Model

x,y,z data of the 3D temperature model for the West Flank Coso FORGE site. Model grid spacing is 250m. The temperature model for the Coso geothermal field used over 100 geothermal production sized wells and intermediate-depth temperature holes. At the near surface of this model, two boundary temperatures were assumed: (1) areas with surface manifestations, including fumaroles along the northeast striking normal faults and northwest striking dextral faults with the hydrothermal field, a temperature of ~104 deg C was applied to datum at +1066 meters above sea level elevation, and (2) a near-surface temperature at about 10 meters depth, of 20 deg C was applied below the diurnal and annual conductive temperature perturbations. These assumptions were based on heat flow studies conducted at the CVF and for the Mojave Desert. On the edges of the hydrothermal system, a 73 deg C/km temperature gradient contour was established using conductive gradient data from shallow and intermediate-depth temperature holes. This contour was continued to all elevation datums between the 20 deg C surface and -1520 meters below mean sea level. Because the West Flank is outside of the geothermal field footprint, during Phase 1, the three wells inside the FORGE site were incorporated into the preexisting temperature model. To ensure a complete model was built based on all the available data sets, measured bottom-hole temperature gradients in certain wells were downward extrapolated to the next deepest elevation datum (or a maximum of about 25% of the well depth where conductive gradients are evident in the lower portions of the wells). After assuring that the margins of the geothermal field were going to be adequately modelled, the data was contoured using the Kriging method algorithm. Although the extrapolated temperatures and boundary conditions are not rigorous, the calculated temperatures are anticipated to be within ~6 deg C (20 deg F), or one contour interval, of the observed data within the Coso geothermal field. Based on a lack of temperature data west of 74-2TCH, the edges of this model still seem to have an effect on West Flank modeled temperatures.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Advanced Hydropower and PSH Capacity Expansion Modeling (Final Report on HydroWIRES D1 Improvements to Capacity Expansion Modeling)

Hydropower and pumped-storage hydropower (PSH) have played a key role in providing flexible, low-carbon electricity to the U.S. electricity system for over a century. As variable generation (VG) deployment increases the demand for flexible, dispatchable generation, it is important to use all available methods for understanding how hydropower and PSH interfaces with VG in a future low-carbon grid. Capacity expansion models (CEMs) of electricity systems are often used to study future electricity scenarios, but these tools often have difficulty representing site- and technology-details of hydropower and PSH due to limited spatial, temporal, or process resolution. This report demonstrates a set of model advancements to improve hydropower and PSH representations in CEMs and other models that consider hydropower and PSH's role in electricity systems. Model advancements include new data integration to define closed-loop PSH resource availability and cost, along with site-level parameterizations of existing PSH capacity and energy storage specifications. Shifting energy across seasons for both hydropower and PSH is explored to demonstrate the potential value of long-duration storage. New representations of hydropower upgrades offer opportunities to increase dispatchability, add pumps, or independently add capacity or energy depending on what is most valuable. New model structures and data are demonstrated individually and in combination to observe their impact on model results and provide initial insights into what is most important for analysts, electricity system planners, and hydropower decision-makers to consider when assessing future roles of hydropower. Improving flexibility of existing hydropower assets has the potential to reduce CO 2 emissions through complementing VG technologies and/or improve electricity system economics by reducing the need to deploy higher-cost systems. Large-scale energy storage is also shown to provide opportunities for balancing seasonal differences in VG, particularly solar photovoltaics (PV). Initial analysis with a new closed-loop PSH resource and cost dataset also demonstrate the potential for new PSH deployment to offer new grid flexibility opportunities. Future analysis and modeling of hydropower's role in the U.S. and other electricity systems could include methodological improvements based on those discussed here along with sensitivity analysis to better represent current and future potential hydropower and PSH flexibility. Improvements to geospatial and site-level data can further improve the understanding of how hydropower and PSH can be upgraded and operated in response to future electricity system needs. This work lays the groundwork to use advanced planning models to explore the range of roles hydropower and PSH can play in the grid of the future.

13 HYDRO ENERGY↗
DOE OSTI2017

Critical Assessment of Metagenome Interpretation—a benchmark of metagenomics software

Methods for assembly, taxonomic profiling and binning are key to interpreting metagenome data, but a lack of consensus about benchmarking complicates performance assessment. The Critical Assessment of Metagenome Interpretation (CAMI) challenge has engaged the global developer community to benchmark their programs on highly complex and realistic data sets, generated from ~700 newly sequenced microorganisms and ~600 novel viruses and plasmids and representing common experimental setups. Assembly and genome binning programs performed well for species represented by individual genomes but were substantially affected by the presence of related strains. Taxonomic profiling and binning programs were proficient at high taxonomic ranks, with a notable performance decrease below family level. Parameter settings markedly affected performance, underscoring their importance for program reproducibility. The CAMI results highlight current challenges but also provide a roadmap for software selection to answer specific research questions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide

Predicting materials properties of nuclear fuel compounds is a challenging task in materials science. Their thermodynamical behaviors around and above the operational temperature are essential for the design of nuclear reactors. However, they are not easy to measure, because the target temperature range is too high to perform various standard experiments safely and accurately. Moreover, theoretical methods such as first-principles calculations also suffer from the computational limitations in calculating thermodynamical properties due to their high calculation-costs and complicated electronic structures stemming from f-orbital occupations of valence electrons in actinide elements. Here, we demonstrate, for the first time, machine-learning molecular-dynamics to theoretically explore high-temperature thermodynamical properties of a nuclear fuel material, thorium dioxide. The target compound satisfies first-principles calculation accuracy because f-electron occupation coincidentally diminishes and the scheme meets sampling sufficiency because it works at the computational cost of classical molecular-dynamics levels. We prepare a set of training data using first-principles molecular dynamics with small number of atoms, which cannot directly evaluate thermodynamical properties but captures essential atomistic dynamics at the high temperature range. Then, we construct a machine-learning molecular-dynamics potential and carry out large-scale molecular-dynamics calculations. Consequently, we successfully access two kinds of thermodynamic phase transitions, namely the melting and the anomalous λ transition induced by large diffusions of oxygen atoms. Furthermore, we quantitatively reproduce various experimental data in the best agreement manner by selecting a density functional scheme known as SCAN. Our results suggest that the present scale-up simulation-scheme using machine-learning techniques opens up a new pathway on theoretical studies of not only nuclear fuel compounds, but also a variety of similar materials that contain both heavy and light elements, like thorium dioxide.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Search for gamma-ray emission from Galactic novae with the Fermi -LAT

Context. A number of novae have been found to emit high-energy gamma rays (>100 MeV). However, the origin of this emission is not yet understood. We report on the search for gamma-ray emission from 75 optically detected Galactic novae in the first 7.4 years of operation of the Fermi Large Area Telescope using the Pass 8 data set. Aims. We compile an optical nova catalog including light curves from various resources and estimate the optical peak time and optical peak magnitude in order to search for gamma-ray emission to determine whether all novae are gamma-ray emitters. Methods. We repeated the analysis of the six novae previously identified as gamma-ray sources and developed a unified analysis strategy that we then applied to all novae in our catalog. We searched for emission in a 15 day time window in two-day steps ranging from 20 days before to 20 days after the optical peak time. We performed a population study with Monte Carlo simulations to set constraints on the properties of the gamma-ray emission of novae. Results. Two new novae candidates have been found at ~ 2σ global significance. Although these two novae candidates were not detected at a significant level individually, taking them together with the other non-detected novae, we found a sub-threshold nova population with a cumulative 3σ significance. We report the measured gamma-ray flux for detected sources and flux upper limits for novae without significant detection. Lastly, our results can be reproduced by several gamma-ray emissivity models (e.g., a power-law distribution with a slope of 2), while a constant emissivity model (i.e., assuming novae are standard candles) can be rejected.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A theoretical study on 2-amino-5-nitroprydinium trifluoroaceta

The geometry optimization of 2-amino-5-nitroprydinium trifluoroacetate molecule was carried out by using Becke’s three-parameter exchange functional in conjunction with the Lee-Yang-Parr correlation functional (B3LYP) level of density functional theory (DFT) and 6-311++G(d,p) basis set at GAUSSIAN 09 program. The vibration spectrum of the title compound was simulated to predict the presence of functional groups and their vibrational modes. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were calculated at the same level, and the obtained small energy gap shows that charge transfer occurs in the title compound. The molecular dipole moment, polarizability and hyperpolarizability parameters were determined to evaluate nonlinear optical efficiency of the title compound. Finally, the {sup 13}C and {sup 1}H Nuclear Magnetic Resonance (NMR) chemical shift values were calculated by the application of the gauge independent atomic orbital (GIAO) method. All of the calculations were carried out by using GAUSSIAN 09 program.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Direct Reading Particle Counters: Calibration Verification and Multiple Instrument Agreement via Bump Testing

We examined the calibration records of two direct reading instruments designated as condensation particle counters in order to determine the number of times they were found to be out of tolerance at annual manufacturer's recalibration. For both instruments were found to be out of tolerance more times than within tolerance. And, it was concluded that annual calibration alone was insufficient to provide operational confidence in an instrument's response. Thus, a method based on subsequent agreement with data gathered from a newly calibrated instrument was developed to confirm operational readiness between annual calibrations, hereafter referred to as bump testing. The method consists of measuring source particles produced by a gas grille spark igniter in a gallon-size jar. Sampling from this chamber with a newly calibrated instrument to determine the calibrated response over the particle concentration range of interest serves as a reference. Agreement between this reference response and subsequent responses at later dates implies that the instrument is performing as it was at the time of calibration. Side-by-side sampling allows the level of agreement between two or more instruments to be determined. This is useful when simultaneously collected data are compared for differences, i.e., background with process aerosol concentrations. A reference set of data was obtained using the spark igniter. The generation system was found to be reproducible and suitable to form the basis of calibration verification. Finally, the bump test is simple enough to be performed periodically throughout the calibration year or prior to field monitoring.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

A study on the statistical significance of mutual information between morphology of a galaxy and its large-scale environment

ABSTRACT A non-zero mutual information between morphology of a galaxy and its large-scale environment is known to exist in Sloan Digital Sky Survey (SDSS) upto a few tens of Mpc. It is important to test the statistical significance of these mutual information if any. We propose three different methods to test the statistical significance of these non-zero mutual information and apply them to SDSS and Millennium run simulation. We randomize the morphological information of SDSS galaxies without affecting their spatial distribution and compare the mutual information in the original and randomized data sets. We also divide the galaxy distribution into smaller subcubes and randomly shuffle them many times keeping the morphological information of galaxies intact. We compare the mutual information in the original SDSS data and its shuffled realizations for different shuffling lengths. Using a t-test, we find that a small but statistically significant (at $99.9{{\ \rm per\ cent}}$ confidence level) mutual information between morphology and environment exists upto the entire length-scale probed. We also conduct another experiment using mock data sets from a semi-analytic galaxy catalogue where we assign morphology to galaxies in a controlled manner based on the density at their locations. The experiment clearly demonstrates that mutual information can effectively capture the physical correlations between morphology and environment. Our analysis suggests that physical association between morphology and environment may extend to much larger length-scales than currently believed, and the information theoretic framework presented here can serve as a sensitive and useful probe of the assembly bias and large-scale environmental dependence of galaxy properties.

Sarkar, Suman↗
DOE OSTI2020

Lighting Control in Patient Rooms: Understanding Nurses’ Perceptions of Hospital Lighting Using Qualitative Methods

Here, this study differs in its methodological approach from previously published research by interpreting qualitative results against existing literature to understand how nurses conceptualize medical–surgical patient rooms as productive settings in relation to lighting, as well as the ways in which nurses believe these spaces could be enhanced for patient satisfaction. Content analysis was used to interpret themes emerging from nurses’ subjective responses to open-ended items. Three of the facilities had older, traditional lighting systems; one had a contemporary framework. A theme of environmental control over both overhead and task lighting emerged from data from all items. Although controllability was among the “best” lighting attributes, more refinement is necessary for optimal staff productivity and patient satisfaction. Daylighting was also considered to be among the best attributes. Control over light level via additional dimming capability for patients, as well as additional light sources, was prominent across the four hospitals. Unique to the more modern facility, trespassing of light was problematic for nurses considering the experiences of patients—even where modern models exist, more attention can be paid to the ways in which window shades, and light sources outside of rooms, penetrate spaces and affect users. Finally, the finding that nurses and patients desire greater control over the lighting in patient rooms is consistent with Ulrich’s theory of supportive design for healthcare and coincides with advances in lighting technology. Despite differences in the level of sophistication in lighting among the four facilities, control continues to be a primary concern for nurses.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Fragment-based quantum chemistry methods offer a way to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level methods. Here, we use fragmentation to compute protein–ligand interaction energies in systems with several thousand atoms, using a new software platform for managing fragment-based calculations that implements a screened many-body expansion. Convergence tests using a minimal-basis semiempirical method (HF-3c) indicate that two-body calculations, with single-residue fragments and simple hydrogen caps, are sufficient to reproduce interaction energies obtained using conventional supramolecular electronic structure calculations, to within 1 kcal/mol at about 1% of the computational cost. We also demonstrate that the HF-3c results are illustrative of trends obtained with density functional theory in basis sets up to augmented quadruple-ζ quality. Strategic deployment of fragmentation facilitates the use of converged biomolecular model systems alongside high-quality electronic structure methods and basis sets, bringing ab initio quantum chemistry to systems of hitherto unimaginable size. This will be useful for generation of high-quality training data for machine learning applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Ensembles of novelty detection classifiers for structural health monitoring using guided waves

Guided wave structural health monitoring uses sparse sensor networks embedded in sophisticated structures for defect detection and characterization. The biggest challenge of those sensor networks is developing robust techniques for reliable damage detection under changing environmental and operating conditions. To address this challenge, we develop a novelty classifier for damage detection based on one class support vector machines. We identify appropriate features for damage detection and introduce a feature aggregation method which quadratically increases the number of available training observations.We adopt a two-level voting scheme by using an ensemble of classifiers and predictions. Each classifier is trained on a different segment of the guided wave signal, and each classifier makes an ensemble of predictions based on a single observation. Using this approach, the classifier can be trained using a small number of baseline signals. We study the performance using monte-carlo simulations of an analytical model and data from impact damage experiments on a glass fiber composite plate.We also demonstrate the classifier performance using two types of baseline signals: fixed and rolling baseline training set. The former requires prior knowledge of baseline signals from all environmental and operating conditions, while the latter does not and leverages the fact that environmental and operating conditions vary slowly over time and can be modeled as a Gaussian process.

Dib, Gerges (ORCID:0000000255004047)↗