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At least 1,387 records · Page 77

Verification, Validation, and Calibration Through a Causal Lens

While typical validation and verification approaches focus on identifying the associations between data elements using statistical and machine learning methods, the novel methods in this paper focus instead on identifying causal relationships between data elements. Statistical and machine-learning-based approaches are strictly data-driven, meaning that they provide quantitative comparison measures between data sets without explicitly considering the hypotheses behind them. This can lead to the erroneous conclusion that, if two data sets are close enough, the models that generated them are similar. In addition, when experimental and simulated data differ to an extent that fails to meet the acceptance criteria, calibration techniques are used to tweak simulation model parameters to reduce the gap between the two types of data. This produces the false expectation that a simulation model will match reality. The methods presented in this paper move away from these strictly data-driven methods for validation and calibration toward more robust, model-driven methods based on causal inference. Causal inference aims to identify the possible mechanisms that might have generated data. Thus, this analysis targets the prediction of the effects when one (or more) of the identified mechanisms are altered. There are many approaches to identify, quantify, and illustrate causal relationships. For the scope of this paper, directed graphs are employed as causal models. If the directed graph lacks cycles, it is known as a directed acyclic graph. A node in such a graph represents an observed data element while a directed edge connecting two nodes represents a causal relationship between two variables. The developed causal methods are designed to extract causal models from simulation models and experimental data. Causal models capture the causal relationships between data elements (e.g., simulated and experimental data). In this context, validation and verification are performed by comparing causal models. The proposed approach does not only inform system analysts on how a simulation model matches real-world data, but also identifies elements of the simulation model that should be revised when discrepancies between simulation and experimental data are observed. Through these causal methods, analysts can identify the portion of the model equation(s) that are behind an edge connecting two variables. Hence, once the structural differences between causal models have been determined, model calibration can occur by changing only those model parameters that impact the identified causal relationships.

97 MATHEMATICS AND COMPUTING↗

Novel artificial neural network model for instantaneous power losses and operational efficiency mapping of MW-scale vanadium redox flow battery for improved technoeconomic analysis

A novel data-driven, machine-learning-based method for modeling the instantaneous power losses of a distribution-sited 2 MW/8MWh vanadium redox flow battery (VRFB), a grid-scale electrochemical storage technology, is introduced and compared against benchmark empirical modeling approaches, including symmetric and asymmetric models, as well as a recent convex hull modeling approach. The novel loss modeling method introduces several advantages over the benchmark models and over simplistic efficiency estimates, the most significant of which is that the model can accurately reflect the stepwise and non-linear parasitic losses associated with the duty cycles of mechanical auxiliary systems like pump motor drives and blower fans. Residuals of the models are compared; the proposed data driven model features significantly improved accuracy over the benchmark models. The model's coefficient of determination is also improved relative to that of the benchmark models. Furthermore, a novel method for visualization of operational efficiency of the grid-scale storage technology is introduced. To demonstrate the benefits of the novel data-driven method for modeling the VRFB, the benchmark models and the proposed models are embedded into an Open DSS distribution network model to study two applications of the grid-scale electrical storage system: load leveling for grid support and energy arbitrage. This article demonstrates that the accuracy of the instantaneous power loss model significantly impacts the understanding of the state of charge of the VRFB. In turn, the accuracy of the efficiency modeling of the VRFB impacts the understanding of the potential economic value and technical benefits to the distribution network operators. In conclusion, the presented power loss modeling approach is, therefore, highly relevant for utility-stakeholders, battery asset owners, system engineers, system designers, and financial planners interested in evaluating or optimizing the operation of grid-scale VRFBs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Assessment of Machine Learning Wall Modeling Approaches for Large Eddy Simulation of Gas Turbine Film Cooling Flows: An a Priori Study

Here, in this work, a priori analysis of machine learning (ML) strategies is carried out with the goal of data-driven wall modeling for large eddy simulation (LES) of gas turbine film cooling flows. High-fidelity flow datasets are extracted from wall-resolved LES (WRLES) of flow over a flat plate interacting with the coolant flow supplied by a single row of 7-7-7 shaped cooling holes inclined at 30 degrees with the flat plate at different blowing ratios (BR). The WRLES are performed using the high-order Nek5000 spectral element computational fluid dynamics (CFD) solver. Light gradient boosting machine (LightGBM) is employed as the ML algorithm for the data-driven wall model. Parametric tests are conducted to systematically assess the influence of a wide range of input flow features (velocity components, velocity gradients, pressure gradients, and fluid properties) on the accuracy of ML wall model with respect to prediction of wall shear stress. In addition, the use of spatial stencil and time delay is also explored within the ML wall modeling framework. It is shown that features associated with gradients of the streamwise and spanwise velocity components have a major impact on the prediction fidelity of wall model, while the effect of gradients of wall-normal velocity component is found to be negligible. Moreover, adding flow feature information from an x-y-z spatial stencil significantly improves the ML model accuracy and generalizability compared to just using local flow features from the matching location. Overall, highest prediction accuracy is achieved when both spatial stencil and time delay features are incorporated within the data-driven wall modeling paradigm.

33 ADVANCED PROPULSION SYSTEMS↗

Electronic spectra from TDDFT and machine learning in chemical space

Due to its favorable computational efficiency, time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite inaccurate. We resolve this issue with machine learning models trained on deviations of reference second-order approximate coupled-cluster (CC2) singles and doubles spectra from TDDFT counterparts, or even from DFT gap. We applied this approach to low-lying singlet-singlet vertical electronic spectra of over 20 000 synthetically feasible small organic molecules with up to eight CONF atoms. The prediction errors decay monotonously as a function of training set size. For a training set of 10 000 molecules, CC2 excitation energies can be reproduced to within ±0.1 eV for the remaining molecules. Analysis of our spectral database via chromophore counting suggests that even higher accuracies can be achieved. Based on the evidence collected, we discuss open challenges associated with data-driven modeling of high-lying spectra and transition intensities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding and Improving Energy Efficiency of Regional Mobility Systems Leveraging System-Level Data

Increased congestion required urban Americans to travel 6.8 billion hours more and purchase 3.1 billion gallons of fuel for a congestion cost of $\$$153 billion, according to the 2019 Urban Mobility Report. How to effectively manage the regional mobility system and improve the energy efficiency presents a big challenge to public agencies. Recent years have witnessed massive multi-jurisdictional multi-modal system-level data from various sources, which provides an unprecedented opportunity to improve the mobility system and its energy efficiency. However, implications of system-level data for mobility and energy efficiency are unclear. Those system-level data sets are siloed, spatially and temporally sparse, biased, not unified, and lacking of insights for system management. Consequently, there is a real need to acquire, fuse, mine and learn from multi-source system-level data to prepare public agencies to deal more effectively with large-scale energy efficiency modeling, management and planning. This project proposes to intensively review inexpensive, replicable and openly-accessible data from multi-modal systems, develop a data-driven system-level modeling framework enabled and validated by data, identify the energy inefficiencies of mobility systems from infrastructure, vehicles, passenger systems, and quantify the benefits of system-level strategies to improve mobility/energy efficiency. In addition, this research develops models to effectively estimate energy consumption and emissions from various types of vehicles on the roadway networks, with high granularity and high fidelity. Traditional models often heavily rely on aggregated infrastructure or vehicle/passenger data, for example, the census survey, land-use, and traffic counts of one or several classes, which may lead to research gaps considering the emerging vehicle technologies. Those models do not contain individual vehicular information. We propose an integrated data-driven method that combines multiple network modeling components, featuring the utilization of state-wide vehicle registration data. The additional vehicle registration data improve the model performance, and produce high-resolution vehicle-specific estimates of emissions and network performance metrics. Two case studies on the Pittsburgh and Philadelphia regional network show that the proposed method can efficiently and effectively estimate the emissions of a large-scale network, and provide valuable information for evaluating common management strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Artificial Intelligence in Nuclear Physics

Artificial Intelligence (AI) and Machine Learning (ML) are rapidly developing fields providing data-driven algorithms to predict, classify, and make decisions based on data. Nuclear Physics Research is data-driven and AI/ML techniques have been implemented for experiment and accelerator control, in theoretical applications, and in data processing and analysis. These algorithms open possibilities for automation, thereby augmenting human capabilities. Additionally, Open Science is enabled by simultaneous analyses of multiple data sources, leading to scientific knowledge. This talk will summarize current applications of AI/ML in nuclear physics, as well as accelerator applications, and will cover upcoming initiatives and research in AI/ML.

Jeske, Torri↗

Sharing is caring: An extensive analysis of parameter-based transfer learning for the prediction of building thermal dynamics

In recent years deep neural networks have been proposed as a lightweight data-driven model to capture high-dimensional, nonlinear physical processes to predict building thermal responses. However, the need of a large amount of data for the training process of deep neural networks clashes with the potential limited data availability in most existing or new buildings. Transfer learning aims to enhance the performance of a target learner exploiting knowledge from related and similar environments. This study conducted a suite of experiments that leveraged 250 data-driven models based on a synthetic dataset of a building archetype to study the influence of data availability, energy efficiency level, occupancy and climate for the transfer process of thermal dynamics. The performance of the transfer learning process was compared against a classical machine learning approach. Here, the results suggest that building thermal dynamics can be effectively transferred under the same climatic conditions, increasing performance when dealing with different occupancy schedules, efficiency levels and low data availability. Furthermore, the paper compares the performance of both transfer learning and machine learning approaches in an online fashion, to support the implementation in real-world deployment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Hybrid Dynamic Modeling of Smart Inverter

This letter proposes a novel hybrid method for assessing grid-connected three-phase converter interfaced resources (CIR) dynamics with the IEEE standard 1547-2018 grid support functions (GSFs), which blends physics and data-driven techniques. First, the letter derives an analytical model of a CIR to represent the internal physics and data-driven model (DDM) using a system identification algorithm to represent the rest of the dynamics, including the GSF. The derived hybrid model combines the analytical model of CIR and DDM, which balances accuracy and flexibility and is compared with the detailed switched model. Furthermore, the efficacy of the proposed approach to represent the advanced CIR dynamics is substantiated by power hardware-in-the-loop experiment data where real measurements from a commercial CIR are used to cross-validate the proposed approach. Furthermore, the results indicate that despite simple, the hybrid model accurately reproduces the dynamics of the detailed CIR model with an acceptable accuracy.

Data-driven model↗

ChemML : A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data

ChemML is an open machine learning (ML) and informatics program suite that is designed to support and advance the data-driven research paradigm that is currently emerging in the chemical and materials domain. ChemML allows its users to perform various data science tasks and execute ML workflows that are adapted specifically for the chemical and materials context. Key features are automation, general-purpose utility, versatility, and user-friendliness in order to make the application of modern data science a viable and widely accessible proposition in the broader chemistry and materials community. Finally, ChemML is also designed to facilitate methodological innovation, and it is one of the cornerstones of the software ecosystem for data-driven in silico research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluating Physics-Informed Neural Network Performance for Seismic Discrimination between Earthquakes and Explosions

In this article, we evaluate adding a weak physics constraint, that is, a physics‐based empirical relationship, to the loss function with a physics‐informed manner in local distance explosion discrimination in the hope of improving the generalization capability of the machine learning (ML) model. We compare the proposed model with the two‐branch model we previously developed, as well as with a pure data‐driven model. Unexpectedly, the proposed model did not consistently outperform the pure data‐driven model. By varying the level of inconsistency in the training data, we find this approach is modulated by the strength of the physics relationship. In conclusion, this result has important implications for how to best incorporate physical constraints in ML models.

58 GEOSCIENCES↗

Situational Awareness in Distribution Grid Using Micro-PMU Data: A Machine Learning Approach

The recent development of distribution-level phasor measurement units, a.k.a. micro-PMUs, has been an important step towards achieving situational awareness in power distribution networks. The challenge however is to transform the large amount of data that is generated by micro-PMUs to actionable information and then match the information to use cases with practical value to system operators. This open problem is addressed in this paper. First, we introduce a novel data-driven event detection technique to pick out valuable portion of data from extremely large raw micro-PMU data. Subsequently, a datadriven event classifier is developed to effectively classify power quality events. Importantly, we use field expert knowledge and utility records to conduct an extensive data-driven event labeling. Moreover, certain aspects from event detection analysis are adopted as additional features to be fed into the classifier model. In this regard, a multi-class support vector machine (multi-SVM) classifier is trained and tested over 15 days of real-world data from two micro-PMUs on a distribution feeder in Riverside, CA. In total, we analyze 1.2 billion measurement points, and 10,700 events. Here, the effectiveness of the developed event classifier is compared with prevalent multi-class classification methods, including k-nearest neighbor method as well as decision-tree method. Importantly, two real-world use-cases are presented for the proposed data analytics tools, including remote asset monitoring and distribution-level oscillation analysis.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Di-CNN: Domain-Knowledge-Informed Convolutional Neural Network for Manufacturing Quality Prediction

In manufacturing, convolutional neural networks (CNNs) are widely used on image sensor data for data-driven process monitoring and quality prediction. However, as purely data-driven models, CNNs do not integrate physical measures or practical considerations into the model structure or training procedure. Consequently, CNNs’ prediction accuracy can be limited, and model outputs may be hard to interpret practically. This study aims to leverage manufacturing domain knowledge to improve the accuracy and interpretability of CNNs in quality prediction. A novel CNN model, named Di-CNN, was developed that learns from both design-stage information (such as working condition and operational mode) and real-time sensor data, and adaptively weighs these data sources during model training. It exploits domain knowledge to guide model training, thus improving prediction accuracy and model interpretability. A case study on resistance spot welding, a popular lightweight metal-joining process for automotive manufacturing, compared the performance of (1) a Di-CNN with adaptive weights (the proposed model), (2) a Di-CNN without adaptive weights, and (3) a conventional CNN. The quality prediction results were measured with the mean squared error (MSE) over sixfold cross-validation. Model (1) achieved a mean MSE of 6.8866 and a median MSE of 6.1916, Model (2) achieved 13.6171 and 13.1343, and Model (3) achieved 27.2935 and 25.6117, demonstrating the superior performance of the proposed model.

47 OTHER INSTRUMENTATION↗

ASCR Workshop on In Situ Data Management: Enabling Scientific Discovery from Diverse Data Sources

In January 2019, the U.S. Department of Energy, Office of Science program in Advanced Scientific Computing Research, convened a workshop to identify priority research directions for in situ data management (ISDM). The workshop defined ISDM as the practices, capabilities, and procedures to control the organization of data and enable the coordination and communication among heterogeneous tasks, executing simultaneously in a high-performance computing system, cooperating toward a common objective. The workshop revealed two primary, interdependent motivations for processing and managing data in situ. The first motivation is that the in situ methodology enables scientific discovery from a broad range of data sources over a wide scale of computing platforms: leadership-class systems, clusters, clouds, workstations, and embedded devices at the edge. The successful development of ISDM capabilities will benefit real-time decision-making, design optimization, and data-driven scientific discovery. The second motivation is the need to decrease data volumes. ISDM can make critical contributions to managing large data volumes from computations and experiments to minimize data movement, save storage space, and boost resource efficiency, often while simultaneously increasing scientific precision. A fundamental finding of this workshop is that the methodologies used to manage data among a variety of tasks in situ can be used to facilitate scientific discovery from many different data sources—simulation, experiment, and sensors, for example—and that being able to do so at numerous computing scales will benefit real-time decision-making, design optimization, and data-driven scientific discovery across the Office of Science mission space. Applications wanting to use the in situ capabilities include those where data analysis feeds back to the simulation, decisions are made autonomously, big data or machine learning is among the tasks to be coordinated, and computations need to be completed in real time. The workshop identified six priority research directions that highlight the components and capabilities needed for ISDM to be successful for the wide variety of applications discussed: making ISDM capabilities more pervasive, controllable, composable, and transparent, with a focus on greater coordination with the software stack and a diversity of fundamentally new data algorithms.

97 MATHEMATICS AND COMPUTING↗

Optimal Eco-Driving Control of Connected and Autonomous Vehicles Through Signalized Intersections

This article focuses on the speed planning problem for connected and automated vehicles (CAVs) communicating to traffic lights. The uncertainty of traffic signal timing for signalized intersections on the road is considered. The eco-driving problem is formulated as a data-driven chance-constrained robust optimization problem. Effective red-light duration (ERD) is defined as a random variable, and describes the feasible passing time through the signalized intersections. Usually, the true probability distribution for ERD is unknown. Consequently, a data-driven approach is adopted to formulate chance constraints based on empirical sample data. This incorporates robustness into the eco-driving control problem with respect to uncertain signal timing. Dynamic programming (DP) is employed to solve the optimization problem. The simulation results demonstrate that the proposed method can generate optimal speed reference trajectories with 40% less vehicle fuel consumption, while maintaining the arrival time at a similar level compared to a modified intelligent driver model (IDM). The proposed control approach significantly improves the controller's robustness in the face of uncertain signal timing, without requiring to know the distribution of the random variable a priori.

33 ADVANCED PROPULSION SYSTEMS↗

A comparison of model validation approaches for echo state networks using climate model replicates

As global temperatures continue to rise, climate mitigation strategies such as stratospheric aerosol injections (SAI) are increasingly discussed, but the downstream effects of these strategies are not well understood. As such, there is interest in developing statistical methods to quantify the evolution of climate variable relationships during the time period surrounding an SAI. Feature importance applied to echo state network (ESN) models has been proposed as a way to understand the effects of SAI using a data-driven model. This approach depends on the ESN fitting the data well. If not, the feature importance may place importance on features that are not representative of the underlying relationships. Typically, time series prediction models such as ESNs are assessed using out-of-sample performance metrics that divide the times series into separate training and testing sets. However, this model assessment approach is geared towards forecasting applications and not scenarios such as the motivating SAI example where the objective is using a data driven model to capture variable relationships. Here, in this paper, we demonstrate a novel use of climate model replicates to investigate the applicability of the commonly used repeated hold-out model assessment approach for the SAI application. Simulations of an SAI are generated using a simplified climate model, and different initialization conditions are used to provide independent training and testing sets containing the same SAI event. The climate model replicates enable out-of-sample measures of model performance, which are compared to the single time series hold-out validation approach. For our case study, it is found that the repeated hold-out sample performance is comparable, but conservative, to the replicate out-of-sample performance when the training set contains enough time after the aerosol injection.

54 ENVIRONMENTAL SCIENCES↗

Data for Renewable Energy Planning, Policy, and Investment

Reliable, robust, and validated data are critical for informed planning, policy development, and investment in the clean energy sector. The Renewable Energy (RE) Explorer was developed to support data-driven renewable energy analysis that can inform key renewable energy decisions globally. This document presents the types of geospatial and other data at the core of renewable energy analysis and decision making. Individual data sets used to inform decisions vary in relation to spatial and temporal resolution, quality, and overall usefulness. From Data to Decisions, a complementary geospatial data and analysis decision guide, provides an in-depth view of these and other considerations to enable data-driven planning, policymaking, and investment. Data support a wide variety of renewable energy analyses and decisions, including technical and economic potential assessment, renewable energy zone analysis, grid integration, risk and resiliency identification, electrification, and distributed solar photovoltaic potential. This fact sheet provides information on the types of data that are important for renewable energy decision making using the RE Data Explorer or similar types of geospatial analysis tools.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A multiscale multi-permeability poroplasticity model linked by recursive homogenizations and deep learning

Many geological materials, such as shale, mudstone, carbonate rock, limestone and rock salt are multi-porosity porous media in which pores of different scales may co-exist in the host matrix. When fractures propagate in these multi-porosity materials, these pores may enlarge and coalesce and therefore change the magnitude and the principal directions of the effective permeability tensors. The pore-fluid inside the cracks and the pores of host matrix may interact and exchange fluid mass, but the difference in hydraulic properties of these pores often means that a single homogenized effective permeability tensor field is insufficient to characterize the evolving hydraulic properties of these materials at smaller time scale. Furthermore, the complexity of the hydro-mechanical coupling process and the induced mechanical and hydraulic anisotropy originated from the micro-fracture and plasticity at grain scale also makes it difficult to propose, implement and validate separated macroscopic constitutive laws for numerical simulations. Here this article presents a hybrid data-driven method designed to capture the multiscale hydro-mechanical coupling effect of porous media with pores of various different sizes. At each scale, data-driven models generated from supervised machine learning are hybridized with classical constitutive laws in a directed graph that represents the numerical models. By using sub-scale simulations to generate database to train material models, an offline homogenization procedure is used to replace the up-scaling procedure to generate cohesive laws for localized physical discontinuities at both grain and specimen scales. Through a proper homogenization procedure that preserves spatial length scales, the proposed method enables field-scale simulations to gather insights from meso-scale and grain-scale micro-structural attributes. This method is proven to be much more computationally efficient than the classical DEM–FEM or FEM2 approach while at the same time more robust and flexible than the classical surrogate modeling approach. Due to the usage of bridging-scale technique, the proposed model may provide multiple opportunities to incorporate different types of simulations and experimental data across different length scales for machine learning. Numerical issues will also be discussed.

42 ENGINEERING↗

Neural lumped parameter differential equations with application in friction-stir processing

Lumped parameter methods aim to simplify the evolution of spatially-extended or continuous physical systems to that of a “lumped” element representative of the physical scales of the modeled system. For systems where the definition of a lumped element or its associated physics may be unknown, modeling tasks may be restricted to full-fidelity physics simulations. Here, in this work, we consider data-driven modeling tasks with limited point-wise measurements of otherwise continuous systems. We build upon the notion of the Universal Differential Equation (UDE) to construct data-driven models for reducing dynamics to that of a lumped parameter and inferring its properties. The flexibility of UDEs allow for composing various known physical priors suitable for application-specific modeling tasks, including lumped parameter methods. The motivating example for this work is the plunge and dwell stages for friction-stir welding; specifically, (i) mapping power input into the tool to a point-measurement of temperature and (ii) using this learned mapping for process control.

97 MATHEMATICS AND COMPUTING↗