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At least 649 records · Page 36

MFNets: Multifidelity data-driven networks for Bayesian learning and prediction

This paper presents a multifidelity uncertainty quantification framework called MFNets. We seek to address three existing challenges that arise when experimental and simulation data from different sources are used to enhance statistical estimation and prediction with quantified uncertainty. Specifically, we demonstrate that MFNets can (1) fuse heterogeneous data sources arising from simulations with different parameterizations, e.g simulation models with different uncertain parameters or data sets collected under different environmental conditions; (2) encode known relationships among data sources to reduce data requirements; and (3) improve the robustness of existing multi-fidelity approaches to corrupted data. MFNets construct a network of latent variables (LVs) to facilitate the fusion of data from an ensemble of sources of varying credibility and cost. These LVs are posited as explanatory variables that provide the source of correlation in the observed data. Furthermore, MFNets provide a way to encode prior physical knowledge to enable efficient estimation of statistics and/or construction of surrogates via conditional independence relations on the LVs. We highlight the utility of our framework with a number of theoretical results which assess the quality of the posterior mean as a frequentist estimator and compare it to standard sampling approaches that use single fidelity, multilevel, and control variate Monte Carlo estimators. We also use the proposed framework to derive the Monte Carlo-based control variate estimator entirely from the use of Bayes rule and linear-Gaussian models -- to our knowledge the first such derivation. Finally, we demonstrate the ability to work with different uncertain parameters across different models.

97 MATHEMATICS AND COMPUTING↗

Data driven learning of robust nonlocal models

Nonlocal models use integral operators that embed length-scales in their definition. However, the integrands in these operators are difficult to define from the data that are typically available for a given physical system, such as laboratory mechanical property tests. In contrast, molecular dynamics (MD) does not require these integrands, but it suffers from computational limitations in the length and time scales it can address. To combine the strengths of both methods and to obtain a coarse-grained, homogenized continuum model that efficiently and accurately captures materials' behavior, we propose a learning framework to extract, from MD data, an optimal nonlocal model as a surrogate for MD displacements. Our framework guarantees that the resulting model is mathematically well-posed, physically consistent, and that it generalizes well to settings that are different from the ones used during training. The efficacy of this approach is demonstrated with several numerical tests for single layer graphene both in the case of perfect crystal and in the presence of thermal noise.

36 MATERIALS SCIENCE↗

A Posteriori Ontology Engineering for Data-Driven Science

Science—and biology in particular—has a rich tradition in categorical knowledge management. This continues today in the generation and use of formal ontologies. Unfortunately, the link between hard data and ontological content is predominately qualitative, not quantitative. The usual approach is to construct ontologies of qualitative concepts, and then annotate the data to the ontologies. This process has seen great value, yet it is laborious, and the success to which ontologies are managing and organizing the full information content of the data is uncertain. An alternative approach is the converse: use the data itself to quantitatively drive ontology creation. Under this model, one generates ontologies at the time they are needed, allowing them to change as more data influences both their topology and their concept space. We outline a combined approach to achieve this, taking advantage of two technologies, the mathematical approach of Formal Concept Analysis (FCA) and the semantic web technologies of the Web Ontology Language (OWL).

Gessler, Damian Dg↗

A Novel Data Segmentation Method for Data-driven Phase Identification

This paper presents a smart meter phase identification algorithm for two cases: meter-phase-label-known and meter-phase-label-unknown. To improve the identification accuracy, a data segmentation method is proposed to exclude data segments that are collected when the voltage correlation between smart meters on the same phase is weakened. Then, using the selected data segments, a hierarchical clustering method is used to calculate the correlation distances and cluster the smart meters. If the phase labels are unknown, a Connected-Triple-based Similarity (CTS) method is adapted to further improve the phase identification accuracy of the ensemble clustering method. The methods are developed and tested on both synthetic and real feeder data sets. Here, simulation results show that the proposed phase identification algorithm outperforms the state-of-the-art methods in both accuracy and robustness.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Data-Driven Protection Software to classify fault locations by protective zone in distribution systems with high PV penetration

The software contains (a) the source codes to generate Point-on-Wave (PoW) transient data for any feeder model in Alternative Transient Program (ATP) format. Codes provide options to change different steady state settings, including the loading condition and PV capacity and transient state setting like faults type, location and initiation time (b) data post-processing source code to converted data from native format to COMTRADE, csv, HDF5 (c) Docker container to train CNN to classify fault locations by protective zone. The container takes dataset and other training parameters (sampling rate, training epochs, batch size etc) as input to train CNN. The container writes back the trained CNN model, training and testing metrics and plots to the local workstation

Ramesh, Meghana↗

Data-driven background model for the CUORE experiment

Here, we present the model we developed to reconstruct the CUORE radioactive background based on the analysis of an experimental exposure of 1038.4 kg yr. The data reconstruction relies on a simultaneous Bayesian fit applied to energy spectra over a broad energy range. The high granularity of the CUORE detector, together with the large exposure and extended stable operations, allow for an in-depth exploration of both spatial and time dependence of backgrounds. We achieve high sensitivity to both bulk and surface activities of the materials of the setup, detecting levels as low as 10 nBq kg −1 and 0.1 nBq cm −2 , respectively. We compare the contamination levels we extract from the background model with prior radio-assay data, which informs future background risk mitigation strategies. The results of this background model play a crucial role in constructing the background budget for the CUPID experiment as it will exploit the same CUORE infrastructure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The good, the bad, and the ugly: Data-driven load profile discord identification in a large building portfolio

Reducing the overall energy consumption and associated greenhouse gas emissions in the building sector is essential for meeting our future sustainability goals. Recently, smart energy metering facilities have been deployed to enable monitoring of energy consumption data with hourly or subhourly temporal resolution. This unprecedented data collection has created various opportunities for advanced data analytics involving load profiles (e.g., building energy benchmarking programs, building-to-grid integration, and calibration of urban-scale energy models). These applications often need preprocessing steps to detect daily load profile discords, such as: 1) outliers due to system malfunctions (the bad) and 2) irregular energy consumption patterns, such as those resulting from holidays (the ugly) compared to normal consumption patterns (the good). However, current preprocessing methods predominantly focus on filtering using statistical threshold values, which fail to capture the contextual discords of daily profiles. In addition, discord detection algorithms in building research are often aimed at finding individual building-level discords, which are not suitable at a large scale. Thus, here, we develop a method for automated load profile discord identification (ALDI) in a large portfolio of buildings (more than 100 buildings). Specifically, ALDI 1) uses the matrix profile (MP) method to quantify the similarities of daily subsequences in time series meter data, 2) compares daily MP values with typical-day MP distributions using the Kolmogorov-Smirnov test, and 3) identifies daily load profile discords in a large building portfolio. We evaluate ALDI using the metering data of both an academic campus and a residential neighborhood. Our results demonstrate that ALDI efficiently discovers measurement errors by system malfunctions and low energy consumption days in the academic campus portfolio, and it detects unique load shape patterns likely driven by occupant behavior and extreme weather conditions in the residential neighborhood.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

PMU-data-driven Event Classification in Power Transmission Grids

This paper presents an event classification in transmission grids. The convolutional neural network (CNN)-based classifier is proposed to capture the temporal similarity of time-synchronized data stream from phasor measurement units (PMUs). The proposed CNN is trained using Bayesian optimization to search for the best hyperparameters. The effectiveness of the proposed event classification is validated through the real-world dataset from the U.S. transmission grids. This dataset includes line outage, transformer outage, frequency, and oscillation events. The validation process also includes different PMU outputs, such as voltage magnitude, phase angle, current magnitude, frequency, and rate of change of frequency (ROCOF). The results show that ROCOF gives the best classification performance compared to other PMU outputs. In addition, it is shown that the classifier trained with a larger dataset has higher accuracy. Moreover, the superiority of the proposed method is validated through comparison with other state-of-the-art classification methods.

Niazazari, Iman↗

A Unified Data-Driven Approach for Programming In Situ Analysis and Visualization: An Interim Report of Sandia Sub-Team Contributions

As we look ahead to next generation high performance computing platforms, the placement and movement of data is becoming the key-limiting factor on both performance and energy efficiency. Furthermore, the increased quantities of data the systems are capable of generating, in conjunction with the insufficient rate of improvements in the supporting I/0 infrastructure, is forcing applications away from the off-line post-processing of data towards techniques based on in ,situ analysis and visualization. Together, these challenges are shaping how we will both design and develop effective, performant and energy-efficient software. In particular, the challenges highlight the need for data and data-centric operations to be fundamental in the reasoning about, and optimization of, scientific workflows on extreme-scale architectures.

97 MATHEMATICS AND COMPUTING↗

WE-F-BRB-03: Inclusion of Data-Driven Risk Predictions in Radiation Treatment Planning in the Context of a Local Level Learning Health System

Advancements in informatics in radiotherapy are opening up opportunities to improve our ability to assess treatment plans. Models on individualizing patient dose constraints from prior patient data and shape relationships have been extensively researched and are now making their way into commercial products. New developments in knowledge based treatment planning involve understanding the impact of the radiation dosimetry on the patient. Akin to radiobiology models that have driven intensity modulated radiotherapy optimization, toxicity and outcome predictions based on treatment plans and prior patient experiences may be the next step in knowledge based planning. In order to realize these predictions, it is necessary to understand how the clinical information can be captured, structured and organized with ontologies and databases designed for recall. Large databases containing radiation dosimetry and outcomes present the opportunity to evaluate treatment plans against predictions of toxicity and disease response. Such evaluations can be based on dose volume histogram or even the full 3-dimensional dose distribution and its relation to the critical anatomy. This session will provide an understanding of ontologies and standard terminologies used to capture clinical knowledge into structured databases; How data can be organized and accessed to utilize the knowledge in planning; and examples of research and clinical efforts to incorporate that clinical knowledge into planning for improved care for our patients. Learning Objectives: Understand the role of standard terminologies, ontologies and data organization in oncology Understand methods to capture clinical toxicity and outcomes in a clinical setting Understand opportunities to learn from clinical data and its application to treatment planning Todd McNutt receives funding from Philips, Elekta and Toshiba for some of the work presented.

60 APPLIED LIFE SCIENCES↗

Data-Driven Operator Theoretic Methods for Global Phase Space Learning

In this work, we propose to apply the recently developed Koopman operator techniques to explore the global phase space of a nonlinear system from time-series data. In particular, we address the problem of identifying various invariant subsets of a phase space from the spectral properties of the associated Koopman operator constructed from time-series data. Moreover, in the case when the system evolution is known locally in various invariant subspaces, then a phase space stitching result is proposed that can be applied to identify a global Koopman operator. A biological system, bistable toggle switch and a second-order nonlinear system example are considered to illustrate the proposed results. The construction of this global Koopman operator is very helpful in experimental works as multiple experiments can't be run at the same time starting from several initial conditions.

Nandanoori, Sai Pushpak↗

Data-Driven Modeling of Electron Recoil Nucleation in PICO C$_3$F$_8$ Bubble Chambers

The primary advantage of moderately superheated bubble chamber detectors is their simultaneous sensitivity to nuclear recoils from weakly interacting massive particle (WIMP) dark matter and insensitivity to electron recoil backgrounds. A comprehensive analysis of PICO gamma calibration data demonstrates for the first time that electron recoils in C3F8 scale in accordance with a new nucleation mechanism, rather than one driven by a hot spike as previously supposed. Using this semiempirical model, bubble chamber nucleation thresholds may be tuned to be sensitive to lower energy nuclear recoils while maintaining excellent electron recoil rejection. The PICO-40L detector will exploit this model to achieve thermodynamic thresholds as low as 2.8 keV while being dominated by single-scatter events from coherent elastic neutrino-nucleus scattering of solar neutrinos. In one year of operation, PICO-40L can improve existing leading limits from PICO on spin-dependent WIMP-proton coupling by nearly an order of magnitude for WIMP masses greater than 3 GeV c-2 and will have the ability to surpass all existing non-xenon bounds on spin-independent WIMP-nucleon coupling for WIMP masses from 3 to 40 GeV c-2.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Inverse regression for ridge recovery: a data-driven approach for parameter reduction in computer experiments

Parameter reduction can enable otherwise infeasible design and uncertainty studies with modern computational science models that contain several input parameters. In statistical regression, techniques for sufficient dimension reduction (SDR) use data to reduce the predictor dimension of a regression problem. A computational scientist hoping to use SDR for parameter reduction encounters a problem: a computer prediction is best represented by a deterministic function of the inputs, so data comprised of computer simulation queries fail to satisfy the SDR assumptions. To address this problem, here we interpret SDR methods sliced inverse regression (SIR) and sliced average variance estimation (SAVE) as estimating the directions of a ridge function, which is a composition of a low-dimensional linear transformation with a nonlinear function. Within this interpretation, SIR and SAVE estimate matrices of integrals whose column spaces are contained in the ridge directions’ span; we analyze and numerically verify convergence of these column spaces as the number of computer model queries increases. Moreover, we show example functions that are not ridge functions but whose inverse conditional moment matrices are low-rank. Consequently, the computational scientist should beware when using SIR and SAVE for parameter reduction, since SIR and SAVE may mistakenly suggest that truly important directions are unimportant.

97 MATHEMATICS AND COMPUTING↗

Data-Driven Disease Forecasting

If disease outbreaks could be forecasted like the weather, communities could set up protective measures to mitigate their impact. At Los Alamos National Laboratory, scientists are improving disease-forecasting mathematical models by using clinical data--as well as internet data sources such as Wikipedia, Twitter, and Google--and coupling it with satellite imagery. The goal is to better understanding how diseases spread and, eventually, forecast disease outbreaks.

60 APPLIED LIFE SCIENCES↗

Trace Driven Data Structure Transformations

As the complexity of scientific codes and computational hardware increases it is increasingly important to study the effects of data-structure layouts on program memory behavior. Program structure layouts affect the memory performance differently, therefore we need the capability to effectively study such transformations without the need to rewrite application codes. Trace-driven simulations are an effective and convenient mechanism to simulate program behavior at various granularities. During an application s execution, a tool known as a tracer or profiler, collects program flow data and records program instructions. The trace-file consists of tuples that associate each program instruction with program internal variables. In this paper we outline a proof-of-concept mechanism to apply data-structure transformations during trace simulation and observe effects on memory without the need to manually transform an application s code.

cache locality↗

Diagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method

Abstract We report an evaluation of a semi-empirical quantum chemical method PM7 from the perspective of uncertainty quantification. Specifically, we apply Bound-to-Bound Data Collaboration, an uncertainty quantification framework, to characterize (a) variability of PM7 model parameter values consistent with the uncertainty in the training data and (b) uncertainty propagation from the training data to the model predictions. Experimental heats of formation of a homologous series of linear alkanes are used as the property of interest. The training data are chemically accurate , i.e., they have very low uncertainty by the standards of computational chemistry. The analysis does not find evidence of PM7 consistency with the entire data set considered as no single set of parameter values is found that captures the experimental uncertainties of all training data. A set of parameter values for PM7 was able to capture the training data within ±1 kcal/mol, but not to the smaller level of uncertainty in the reported data. Nevertheless, PM7 was found to be consistent for subsets of the training data. In such cases, uncertainty propagation from the chemically accurate training data to the predicted values preserves error within bounds of chemical accuracy if predictions are made for the molecules of comparable size. Otherwise, the error grows linearly with the relative size of the molecules.

42 ENGINEERING↗

Multifidelity deep operator networks for data-driven and physics-informed problems

Operator learning for complex nonlinear systems is increasingly common in modeling multi-physics and multi-scale systems. However, training such high-dimensional operators requires a large amount of expensive, high-fidelity data, either from experiments or simulations. In this work, we present a composite Deep Operator Network (DeepONet) for learning using two datasets with different levels of fidelity to accurately learn complex operators when sufficient high-fidelity data is not available. Additionally, we demonstrate that the presence of low-fidelity data can improve the predictions of physics-informed learning with DeepONets. We demonstrate the new multi-fidelity training in diverse examples, including modeling of the ice-sheet dynamics of the Humboldt glacier, Greenland, using two different fidelity models and also using the same physical model at two different resolutions.

97 MATHEMATICS AND COMPUTING↗

Resilience Through Data-Driven, Intelligent Designed Control: A Formal Methods Approach

The PNNL and GTRI team developed a strategy to integrate temporal logic rule specification for detection of cyber-intrusion in the source code and control algorithms of CPS using advanced cyber-data. The GTRI team utilized its capabilities in rule synthesis and temporal logic specifications for software assurance and verification to detect and predict impact of cyber-intrusions and malware in the computational and control algorithms of cyber-physical systems. The team also developed a testing and verification approach that could be used to validate the suggested approach against a realistic use-case CPS showcasing improvements in system impact prediction performance. Temporal logic offers a compact expression of events in absolute and relative time and has a formalized translation to state machines. As such, temporal logic rules can feasibly be synthesized to any system as a rule engine, with the process being formally verified to be correct. The goal here is to utilize temporal logic rules to detect cyber-attacks and manipulations in the computational algorithms and provide real-time software assurance and verification guarantees.

97 MATHEMATICS AND COMPUTING↗