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At least 757 records · Page 42

FL-DISCO: Federated Generative Adversarial Network for Graph-based Molecule Drug Discovery: Special Session Paper

The outbreak of the global COVID-19 pandemic emphasizes the importance of collaborative drug discovery for high effectiveness; however, due to the stringent data regulation, data privacy becomes an imminent issue needing to be addressed to enable collaborative drug discovery. In addition to the data privacy issue, the efficiency of drug discovery is another key objective since infectious diseases spread exponentially and effectively conducting drug discovery could save lives. Advanced Artificial Intelligence (AI) techniques are promising to solve these problems: (1) Federated Learning (FL) is born to keep data privacy while learning data from distributed clients; (2) graph neural network (GNN) can extract structural properties of molecules whose underlying architecture is the connected atoms; and (3) generative adversarial network (GAN) can generate novel molecules while retaining the properties learned from the training data. In this work, we make the first attempt to build a holistic collaborative and privacy-preserving FL framework, namely FL- DISCO, which integrates GAN and GNN to generate molecular graphs. Experimental results demonstrate the effectiveness of FL- DISCO on: (1) IID data for ESOL and QM9, where FL-DISCO can generate highly novel compounds with high drug-likeliness, uniqueness and LogP scores compared to the baseline; (2) non- IID data for ESOL and QM9, where FL-DISCO generates 100% novel compounds with high validity and LogP scores compared to the baseline. We also demonstrate how different fractions of clients, generator and discriminator architectures affect our evaluation scores.

Manu, Daniel↗

Real-Time Minimization of Tracking Error for Aircraft Systems

This technology presents a novel, stable, discrete-time adaptive law for flight control in a Direct adaptive control (DAC) framework. Where errors are not present, the original control design has been tuned for optimal performance. Adaptive control works towards achieving nominal performance whenever the design has modeling uncertainties/errors or when the vehicle suffers substantial flight configuration change. The baseline controller uses dynamic inversion with proportional-integral augmentation. On-line adaptation of this control law is achieved by providing a parameterized augmentation signal to a dynamic inversion block. The parameters of this augmentation signal are updated to achieve the nominal desired error dynamics. If the system senses that at least one aircraft component is experiencing an excursion and the return of this component value toward its reference value is not proceeding according to the expected controller characteristics, then the neural network (NN) modeling of aircraft operation may be changed.

Garud, Sumedha↗

Bay Area Regional Energy: Network Integrated Commercial Retrofits (BRICR) Project. Final Report

The BRICR project applied large-scale building energy modeling concepts with the aim of reducing the cost of energy efficiency targeting, design, and project development, and measurement of energy savings for energy efficiency programs implemented by local governments that serve small and medium commercial buildings (SMB). The project leveraged the services and resources of existing local government energy programs serving disadvantaged and hard-to-reach SMB customers. In contrast to programs run by utilities, local government programs generally do not have direct access to energy billing records for an entire class of customers in a geographic area, which prior research demonstrated useful for large-scale building energy model baseline development and calibration. , However, local governments are rich in public records that offer important clues about physical attributes and uses that, along with behavior, determine energy use. Relying only on public records, BRICR demonstrated development of credible baseline energy models for 3,792 office, retail, and hotel buildings. Publicly disclosed annual energy use data from a local energy benchmarking program and anonymized data from the Building Performance Database, the nation’s largest dataset about energy-related characteristics of buildings, were utilized to validate and calibrate energy models via an innovative method comparing distributions of energy intensity by fuel type for portfolios of buildings of similar size, vintage, and use. Portfolio calibration does not provide certainty that an energy model fits an individual building; the method is useful when billing data is not accessible – a common situation for researchers, energy service providers and ESCOs, local governments, and any party other than a utility. A software component was developed, the BRICR gem, which automates simulation when relevant data is added or edited by the user to a file saved in the standardized BuildingSync XML schema for energy audit data. The component was demonstrated as a simplified means to generate a mass of energy models corresponding to public records containing basic attributes such as building scale, location, use, year built, and aspect ratio in combination with building energy code prototype data corresponding to use and vintage. The component was also demonstrated as a simplified means to automate energy simulation when attributes are revised; the intention was to enable iterative improvement of the baseline model and energy savings estimates for common energy conservation measures as users revise relevant attributes based on their observations. In the context of institutional change and uncertainty for the participating local government energy programs, 13 whole building retrofits were completed. Impacts were measured by applying the CalTRACK2.0 methods to standardize measurement of normalized metered energy consumption. The GRIDMeter methods of stratified sampling and individual load shape analysis were applied to adjust for impacts of the effect of COVID-19 on retrofitted buildings in the context of all local buildings of similar size and use. Excluding impacts of the pandemic, retrofitted buildings demonstrated between 1.6% and 25.1% reduction in energy use. The project contributed use cases and feedback that helped inform evolution of the software tools and data formats that were combined for the first time in the BRICR project.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Learning interpretable surface elasticity properties from bulk properties via neural network equation learners

Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness. However their analytical expressions are typically difficult to derive from atomistic data, and depend strongly on modeling choices. This work presents a neural network-based equation learner which combines customized activation functions and connection-based pruning to discover parsimonious, closed-form equations for surface elasticity from atomistic simulations. Applying the method to seven face-centered cubic (FCC) metals, our equation learner uncovers interpretable equations that describe both low-Miller index and high-Miller index surface properties, capturing long-tail property distributions accurately. The discovered expressions are decoupled into two components: a universal, geometry-driven orientation function, and material-specific baseline coefficients. We find that lower-order properties such as surface tension are fundamentally geometry dependent, while higher-order properties such as surface stress and elasticity show more complex geometry and material dependence. We also relate material dependent coefficients to bulk properties, forming a clear map from bulk material properties to surface elasticity. Overall, this approach demonstrates that interpretable neurosymbolic machine learning can bridge the gap between atomistic simulations and physical laws, enabling the discovery of generalizable structure–property relationships for materials science phenomena such as surface elasticity.

Equation learning↗

Connect the Dots: In Situ 4-D Seismic Monitoring of CO 2 Storage With Spatio-Temporal CNNs

4-D seismic imaging has been widely used in CO 2 sequestration projects to monitor the fluid flow in the volumetric subsurface region that is not sampled by wells. Ideally, real-time monitoring and near-future forecasting would provide site operators with great insights to understand the dynamics of the subsurface reservoir and assess any potential risks. However, due to obstacles such as high deployment cost, availability of acquisition equipment, exclusion zones around surface structures, only very sparse seismic imaging data can be obtained during monitoring. That leads to an unavoidable and growing knowledge gap over time. The operator needs to understand the fluid flow throughout the project lifetime and the seismic data are only available at a limited number of times. This is insufficient for understanding reservoir behavior. To overcome those challenges, we have developed spatio-temporal neural-network-based models that can produce high-fidelity interpolated or extrapolated images effectively and efficiently. Specifically, our models are built on an autoencoder, and incorporate the long short-term memory (LSTM) structure with a new loss function regularized by optical flow. We validate the performance of our models using real 4-D post-stack seismic imaging data acquired at the Sleipner CO 2 sequestration field. We employ two different strategies in evaluating our models. Numerically, we compare our models with different baseline approaches using classic pixel-based metrics. We also conduct a blind survey and collect a total of 20 responses from domain experts to evaluate the quality of data generated by our models. Finally, via both numerical and expert evaluation, we conclude that our models can produce high-quality 2-D/3-D seismic imaging data at a reasonable cost, offering the possibility of real-time monitoring or even near-future forecasting of the CO 2 storage reservoir.

4-D seismic imaging↗

Phase I Closeout Report: Invoking Artificial Neural Networks to Measure Insider Threat Mitigation

Researchers from Sandia National Laboratories (Sandia) and the University of Texas at Austin (UT) conducted this study to explore the effectiveness of commercial artificial neural network (ANN) software to improve insider threat detection and mitigation (ITDM). This study hypothesized that ANNs could be "trainee to learn patterns of organizational behaviors, detect off-normal (or anomalous) deviations from these patterns, and alert when certain types, frequencies, or quantities of deviations emerge. The ReconaSense ANN system was installed at UT's Nuclear Engineering Teaching Laboratory (NETL) and collected 13,653 access control data points and 694 intrusion sensor data points over a three-month period. Preliminary analysis of this baseline data demonstrated regularized patterns of life in the facility, and that off-normal behaviors are detectable under certain situations -- even for a facility with anticipated highly non-routine, operational behaviors. Completion of this pilot study demonstrated how the ReconaSense ANN could be used to identify expected operational patterns and detect unexpected anomalous behaviors in support of a data-analytic approach to ITDM. While additional studies are needed to fully understand and characterize this system, the results of this initial study are overall very promising for demonstrating a new framework for ITDM utilizing ANNs and data analysis techniques.

97 MATHEMATICS AND COMPUTING↗

A Technical and Economic Assessment of LWR Flexible Operation for Generation and Demand Balancing to Optimize Plant Revenue

With increased penetration of subsidized variable renewable energy (VRE) resources and competition from low natural gas prices, existing light water reactor (LWR) nuclear power plants (NPPs) are struggling to remain economically competitive. This work examines the potential economic competitiveness of various thermal energy storage (TES) technologies when coupled directly or indirectly with a NPP. To highlight their relative economic competitiveness, we contrast several energy storage solutions in stochastic dispatch optimization. We leverage data from recent work analyzing a range of TES technologies with varying capital costs, performance, and technology readiness level (TRL) to establish our case. We explore inserting these technologies into an electricity market with existing nuclear generation and large projected variable renewable energy (VRE) penetration. Although these technologies' projected capital costs may make them unlikely candidates in their current state, this analysis demonstrates a high-fidelity techno-economic analysis of energy storage. Furthermore, as the projected cost of energy storage technologies evolves, this analysis sets a precedent for similar future investigations. One region with projected trends that may be unfavorable for existing nuclear capacity is the New York Independent System Operator (NYISO) market. New York state’s baseload generation has been historically provided by fossil-fired and nuclear assets. However, amid economic pressures from subsidized VREs and low natural gas prices, the state has recently deactivated Indian Point nuclear power plant units 2 and 3. Furthermore, the state plans to meet its zero-emission generation target by 2040 by replacing fossil-fired capacity with significant investments in VRE resources like wind and solar photovoltaic (PV) and battery storage. Increased intermittent resource penetration lowers the baseload power requirement, adding further economic pressure to the state’s three remaining NPPs still in operation. With three NPPs still in operation in New York, this work analyzes potential economic benefits to NPPs on the New York grid when directly or indirectly coupled with various TES technologies. This work requires two modeling steps to analyze the potential economic benefits of various system configurations of the TES directly or indirectly coupled with nuclear. First, this analysis leverages capacity expansion modeling by experts at the Electric Power Research Institute (EPRI). Using their deterministic capacity expansion model, U.S. Regional Economy, Greenhouse Gas, and Energy (US-REGEN), EPRI analysts evaluated the capacity and generation evolution of the New York state energy market under four projection scenarios. These four projection scenarios were developed to represent the potential evolution of the capacity and generation in NYISO from 2015 to 2050 under various economic, technology, and policy constraints. The results from these capacity expansion models are then used as boundary conditions in the second modeling step. The second modeling step uses the Holistic Energy Resource Optimization Network (HERON) for a set of stochastic techno-economic analyses (STEAs) to investigate the potential increase in the economic viability of various configurations of the TES. With no current capacity expansion capabilities, HERON takes the data generated from US-REGEN for 2050 to generate synthetic load, solar, and wind data. Then HERON economically optimizes the capacity and dispatch of the various TES configurations. The potential economic benefit is the differential net present value (NPV) of the TES configurations from the no-TES baseline. As a stochastic techno-economic analysis package, HERON introduces uncertainty into the economic metrics, while US-REGEN trades resolution for reduced computational complexity. Using HERON also allows the modeling of direct thermal coupling, a feature not common in capacity and dispatch models. As expected, with high capital costs, the costs of introducing energy storage for all the technologies considered outweighed the potential economic benefit of this strategy for flexible plant operation. The benefit of this analysis is primarily in demonstrating a workflow that examines innovative solutions to increase NPP revenue via TES coupling. HERON’s stochastic capacity and dispatch optimization process used in this work has proven an effective tool in observing and evaluating the impact of introducing storage technologies in a grid energy system.

25 ENERGY STORAGE↗

Contributions of Precipitation and Soil Moisture Observations to the Skill of Soil Moisture Estimates in a Land Data Assimilation System

The contributions of precipitation and soil moisture observations to the skill of soil moisture estimates from a land data assimilation system are assessed. Relative to baseline estimates from the Modern Era Retrospective-analysis for Research and Applications (MERRA), the study investigates soil moisture skill derived from (i) model forcing corrections based on large-scale, gauge- and satellite-based precipitation observations and (ii) assimilation of surface soil moisture retrievals from the Advanced Microwave Scanning Radiometer for the Earth Observing System (AMSR-E). Soil moisture skill is measured against in situ observations in the continental United States at 44 single-profile sites within the Soil Climate Analysis Network (SCAN) for which skillful AMSR-E retrievals are available and at four CalVal watersheds with high-quality distributed sensor networks that measure soil moisture at the scale of land model and satellite estimates. The average skill (in terms of the anomaly time series correlation coefficient R) of AMSR-E retrievals is R=0.39 versus SCAN and R=0.53 versus CalVal measurements. The skill of MERRA surface and root-zone soil moisture is R=0.42 and R=0.46, respectively, versus SCAN measurements, and MERRA surface moisture skill is R=0.56 versus CalVal measurements. Adding information from either precipitation observations or soil moisture retrievals increases surface soil moisture skill levels by IDDeltaR=0.06-0.08, and root zone soil moisture skill levels by DeltaR=0.05-0.07. Adding information from both sources increases surface soil moisture skill levels by DeltaR=0.13, and root zone soil moisture skill by DeltaR=0.11, demonstrating that precipitation corrections and assimilation of satellite soil moisture retrievals contribute similar and largely independent amounts of information.

Reichle, Rolf H.↗

Aerosol Meteorology of the Maritime Continent for the 2012 7SEAS Southwest Monsoon Intensive Study - Part 1: Regional-scale Phenomena

The largest 7 Southeast Asian Studies (7SEAS) operation period within the Maritime Continent (MC) occurred in the August-September 2012 biomass burning season. Included was an enhanced deployment of Aerosol Robotic Network (AERONET) sun photometers, multiple lidars, and field measurements to observe transported smoke and pollution as it left the MC and entered the southwest monsoon trough. Here we describe the nature of the overall 2012 southwest monsoon (SWM) and biomass burning season to give context to the 2012 deployment. The MC in 2012 was in a slightly warm El Nino Southern Oscillation (ENSO) phase and with spatially typical burning activity. However, overall fire counts for 2012 were 10 lower than the Reid et al. (2012) baseline, with regions of significant departures from this norm, ranging from southern Sumatra (+30) to southern Kalimantan (42). Fire activity and monsoonal flows for the dominant burning regions were modulated by a series of intraseasonal oscillation events (e.g., Madden-Julian Oscillation, or MJO, and boreal summer intraseasonal oscillation, or BSISO). As is typical, fire activity systematically progressed eastward over time, starting with central Sumatran fire activity in June related to a moderately strong MJO event which brought drier air from the Indian Ocean aloft and enhanced monsoonal flow. Further burning in Sumatra and Kalimantan Borneo occurred in a series of significant events from early August to a peak in the first week of October, ending when the monsoon started to migrate back to its wintertime northeastern flow conditions in mid-October. Significant monsoonal enhancements and flow reversals collinear with tropical cyclone (TC) activity and easterly waves were also observed. Islands of the eastern MC, including Sulawesi, Java, and Timor, showed less sensitivity to monsoonal variation, with slowly increasing fire activity that also peaked in early October but lingered into November. Interestingly, even though fire counts were middling, resultant AERONET 500nm aerosol optical thickness (AOT) from fire activity was high, with maximums of 3.6 and 5.6 in the Sumatra and Kalimantan source regions at the end of the burning season and an average of approximately 1. AOTs could also be high at receptor sites, with a mean and maximum of 0.57 and 1.24 in Singapore and 0.61 and 0.8 in Kuching Sarawak. Ultimately, outside of the extreme 2015 El Nino event, average AERONET AOT values were higher than any other time since sites were established. Thus, while satellite fire data, models, and AERONET all qualitatively agree on the nature of smoke production and transport, the MC's complex environment resulted in clear differences in quantitative interpretation of these datasets.

Reid, Jeffrey S.↗

In Search of Data-Driven Improvements to RANS Models Applied to Separated Flows

The goal of this work is to improve the capability of Reynolds-averaged Navier-Stokes turbulence models for separated flows using data-driven enhancements. The resulting model should be “universal” in the sense that it can be used by anyone and applied to as many flows as possible without concern for unusual or detrimental behavior. At worst, the data-driven corrections should not degrade the accuracy of the baseline model (in this case the Spalart-Allmaras one-equation model), while preserving the Galilean invariance and similar theoretical qualities of the original model. In the literature, most current data-driven improvements to turbulence models are only applicable to very similar types of cases as those used to train the model for a specific class of flows. In this work, the impact of using a wide array of cases in the machine-learning training is described. Unwanted behaviors from trained neural networks are examined, and possible mitigation strategies are proposed. However, to date, consistent and broadly applicable data-driven improvements for separated flows have not been achieved.

turbulence modeling↗

Quantifying Effects of Departure and Flight Time Uncertainty on Urban Air Mobility Operations

Demand capacity balancing is a key mechanism for maintaining safe and efficient Urban Air Mobility (UAM) operations. However, uncertainties such as departure delays and flight time variation may reduce the effectiveness of algorithms used for balancing and detrimentally impact the safety and efficiency of UAM operations. In this paper, the effects of these uncertainties on UAM operations are quantified by modeling a distribution of departure and flight time errors. A route network in the Dallas/Fort Worth metropolitan area was used to simulate traffic demand with and without uncertainty. Simulations were conducted with three main models of uncertainty – first uncertainty in departure time delay resulting in late takeoffs, second with uncertainty in flight times in addition to departure delays, and finally, uncertainty in departure times that cause either late or early takeoffs. Each of these simulations were performed using varied standard deviations to fully understand the effects of uncertainties. Results from these simulations were compared to a baseline simulation using the same parameters, but without any uncertainty. The results suggest that both safety and efficiency are significantly impacted by uncertainty even with relatively low uncertainty introduced. These results work towards quantifying the effects of uncertainty in flight scheduling for UAM. They will also aid in the further development of the demand capacity balancing algorithms for UAM operations and associated air traffic management.

Urban Air Mobility↗

Quantifying the Effects of Departure and Flight Time Uncertainty on Urban Air Mobility Operations

Demand capacity balancing is a key mechanism for maintaining safe and efficient Urban Air Mobility (UAM) operations. However, uncertainties such as departure delays and flight time variation may reduce the effectiveness of algorithms used for balancing and detrimentally impact the safety and efficiency of UAM operations. In this paper, the effects of these uncertainties on UAM operations are quantified by modeling a distribution of departure and flight time errors. A route network in the Dallas/Fort Worth metropolitan area was used to simulate traffic demand with and without uncertainty. Simulations were conducted with three main models of uncertainty – first uncertainty in departure time delay resulting in late takeoffs, second with uncertainty in flight times in addition to departure delays, and finally, uncertainty in departure times that cause either late or early takeoffs. Each of these simulations were performed using varied standard deviations to fully understand the effects of uncertainties. Results from these simulations were compared to a baseline simulation using the same parameters, but without any uncertainty. The results suggest that both safety and efficiency are significantly impacted by uncertainty even with relatively low uncertainty introduced. These results work towards quantifying the effects of uncertainty in flight scheduling for UAM. They will also aid in the further development of the demand capacity balancing algorithms for UAM operations and associated air traffic management.

Urban Air Mobility↗

Learning protocols for the fast and efficient control of active matter

Exact analytic calculation shows that optimal control protocols for passive molecular systems often involve rapid variations and discontinuities. However, similar analytic baselines are not generally available for active-matter systems, because it is more difficult to treat active systems exactly. Here we use machine learning to derive efficient control protocols for active-matter systems, and find that they are characterized by sharp features similar to those seen in passive systems. We show that it is possible to learn protocols that effect fast and efficient state-to-state transformations in simulation models of active particles by encoding the protocol in the form of a neural network. We use evolutionary methods to identify protocols that take active particles from one steady state to another, as quickly as possible or with as little energy expended as possible. Our results show that protocols identified by a flexible neural-network ansatz, which allows the optimization of multiple control parameters and the emergence of sharp features, are more efficient than protocols derived recently by constrained analytical methods. Our learning scheme is straightforward to use in experiment, suggesting a way of designing protocols for the efficient manipulation of active matter in the laboratory.

74 ATOMIC AND MOLECULAR PHYSICS↗

Control coordination in inverter‐based microgrids using AoI‐based 5G schedulers

Abstract A coordinated set point automatic adjustment with correction enabled (C‐SPAACE) framework that uses 5G communication for real‐time control coordination between inverter‐based resources (IBR) in microgrids is proposed. Utilising slicing capability, 5G offers low‐latency communication to C‐SPAACE under normal conditions. However, given the multitude of power grid use cases, a certain 5G slice for C‐SPAACE may have access only to limited radio spectrum resources, which if not managed well, greatly undermines the communication needs of C‐SPAACE framework. Thus, optimally scheduling the available spectrum resources among IBRs in a sliced 5G network‐based C‐SPAACE framework becomes a critical problem. To address this issue, the authors utilise a novel age of information (AoI) metric and designs an AoI‐based 5G scheduler to provide low‐latency communication to C‐SPAACE. Following this, a co‐simulation environment is designed using PSCAD/EMTDC and Python to simulate a microgrid supported by 5G communication. Time‐domain simulation case studies are performed using the proposed co‐simulation environment to evaluate the performance of C‐SPAACE using 5G with both AoI‐based and other baseline (non‐AoI) schedulers.

Choudhury, Biplav↗

The Telecommunications and Data Acquisition Report

This quarterly publication provides archival reports on developments in programs managed by JPL's Office of Telecommunications and Data Acquisition (TDA). In space communications, radio navigation, radio science, and ground-based radio and radar astronomy, it reports on activities of the Deep Space Network (DSN). Also included is standards activity at JPL for space data and information systems and reimbursable DSN work performed for other space agencies through NASA. In the search for extraterrestrial intelligence (SETI), 'The TDA Progress Report' reports on implementation and operations for searching the microwave spectrum. In solar system radar, it reports on the uses of the Goldstone Solar System Radar for scientific exploration of the planets, their rings and satellites, asteroids, and comets. In radio astronomy, the areas of support include spectroscopy, very long baseline interferometry, and astrometry.

Posner, Edward C.↗

Media Calibration in the Deep Space Network: A Status Report

A new media calibration system (MCS) has been implemented at the Goldstone complex of the DSN (Deep Space Network). It is intended to calibrate the delay of radio signals imposed by the neutral atmosphere. The system provides periodic measurements of both the static dry and fluctuating wet components of this delay. In particular, the system will calibrate the fluctuations in line of sight path delay due to atmospheric water vapor that we believe will dominate the error budget for several radio science and radio astronomy experiments. We have compared two of these media calibration systems with a connected element interferometer on a 21 km baseline. In this report we describe a total of 30 observations in which a radio source was tracked for an hour or more and the delay residuals then calibrated using the MCS. The accuracy of the comparison appears to be limited by systematic errors in the interferometer, which are under investigation. However, our results do indicate that the MCS can meet or exceed the two-way Allan standard deviation specification of 1.5 x 10( exp -15) on time scales of 2,000 - 10,000 sec, as required by the Cassini GWE (Gravitational Wave Experiment) for two way Doppler tracking.

Naudet, Charles J.↗

REVEAL: Software Documentation and Platform Migration

The Research Environment for Vehicle Embedded Analysis on Linux (REVEAL) is reconfigurable data acquisition software designed for network-distributed test and measurement applications. In development since 2001, it has been successfully demonstrated in support of a number of actual missions within NASA s Suborbital Science Program. Improvements to software configuration control were needed to properly support both an ongoing transition to operational status and continued evolution of REVEAL capabilities. For this reason the project described in this report targets REVEAL software source documentation and deployment of the software on a small set of hardware platforms different from what is currently used in the baseline system implementation. This report specifically describes the actions taken over a ten week period by two undergraduate student interns and serves as a final report for that internship. The topics discussed include: the documentation of REVEAL source code; the migration of REVEAL to other platforms; and an end-to-end field test that successfully validates the efforts.

Wilson, Michael A.↗