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DOE OSTI2026

Active learning enables generation of molecules that advance the known Pareto front

Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the properties of the structures represented in the training distribution. We find that this limitation arises not only from the molecule generation process itself, but also from the poor generalization capabilities of molecular property predictors. We address this challenge by creating a closed-loop molecule generation pipeline with iterative retraining on new quantum chemical simulation data. Compared against static, single-pass generative modeling approaches, only our closed-loop iterative workflow generates molecules with properties extending beyond the training distribution (up to 0.44 standard deviations beyond the original range) and achieves a 79% improvement in out-of-distribution molecule classification accuracy. Furthermore, by conditioning molecular generation on thermodynamic stability data obtained during the iterative loop, the proportion of stable and hence potentially synthesizable molecules generated is 3.5x higher than the next-best model.

Chemistry↗

DOE OSTI2021

Diverse Super-Resolution (diversity_SR) [SWR-21-60]

Deep learning tools for enhancing the spatial resolution of wind data. The software is developed in Python using the TensorFlow deep learning package. Models for diversity super-resolution is provided. Included in the package are pretrained models with example code/data to perform the super-resolution as well as tools of training models for different enhancement- or data-types. The super-resolution is an inherently ill-conditioned problem, with multiple high-resolution fields plausibly mapping to the same coarse field. Considitional GANs provide a framework for generating a distribution of high-resolution realizations from a given low-resolution input. Stochastic estimation is used to inform the network of the expected degree and location of sub-grid diversity. The package includes a pretrained network to generate distributions of 10x-enhanced fields of wind data.

Glaws, Andrew↗

DOE OSTI2025

Data efficiency assessment of generative adversarial networks in energy applications

This study investigates the data requirements of generative artificial intelligence (AI), particularly generative adversarial networks (GANs), for reliable data augmentation in energy applications. Generative AI, though seen as a solution to data limitations, requires substantial data to learn meaningful distributions—a challenge often overlooked. This study addresses the challenge through synthetic data generation for critical heat flux (CHF) and power grid demand, focusing on renewable and nuclear energy. Two variants of GAN employed are conditional GAN (cGAN) and Wasserstein GAN (wGAN). Our findings include the strong dependency of GAN on data size, with performance declining on smaller datasets and varying performance when generalizing to unseen experiments. Mass flux and heated length significantly influence CHF predictions. wGAN is more robust to feature exclusion, making it suitable for constrained synthetic data generation. In energy demand forecasting, wGAN performed well for solar, wind, and load predictions. Longer lookback hours and larger datasets improved predictions, especially for load power. Seasonal variations posed challenges, with wGAN achieving a relatively high error of Root Mean Squared Error (RMSE) of 0.32 for load power prediction, compared to RMSE of 0.07 under same-season conditions. Feature exclusions impacted cGAN the most, while wGAN showed greater robustness. This study concludes that, while generative AI is effective for data augmentation, it requires substantial data and careful training to generate realistic synthetic data and generalize to new experiments in engineering applications.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Preparation of Nuclear Data Libraries for Web Release [Slides] and Tutorial for Generating Correlated Random Samples and Propagation of Uncertainty [Slides]

The first presentation discuses moving distribution of nuclear data to an online platform which allows ore frequent nuclear data updates, greater ease of acquiring nuclear data, and user flexibility in what nuclear data to download. The second presentation illustrates uncertainties without correlation, uncertainties without correlation with negative samples, uncertainties with correlation, uncertainties with a χ-like constraint, uncertainties with a Σ tot -like constraint, sampling using different distributions, and dealing with negative eigenvalues in a covariance matrix.

42 ENGINEERING↗

DOE OSTI2020

Relative Permeability for Offshore Enhanced Oil Recovery

Relative permeability (kr ) is the description of multiphase transport through porous media that is most widely accepted and utilized to scale relationships up to the field scale through simulations. Previous research at NETL has shown a dependence of kr on the flow rates and porous media structure that is poorly captured in most descriptions of this process. Our project was originally scoped to be a 3-year project to (2019-2021): (1) determine if this poor literature description is true for offshore EOR; (2) collect data on the generation of relevant kr curves for offshore EOR; and (3) distribute this collected data, methodology and resultant curves.

Crandall, Dustin↗

DOE OSTI2023

A Primer on Nuclear "Recoil" Data

For many years the ENDF-6 format has existed to contain evaluated nuclear data. One primary driver for the format and the data is neutron transport calculations. Evaluated data can be processed by a code like NJOY into either continuous energy form (ACE format) for Monte Carlo codes like MCNP or into multi-group form (NDI tables) for deterministic codes like Partisn. The reaction cross sections are found in the MF 3 section of the ENDF-6 format. If the reaction produces one or more neutrons as outputs, then secondary neutron data must also be given in MF 4,5 or 6 sections of the format. Energy and angular distributions for the output neutrons must be given in one of several available formats. The most general formats are found in MF 6. MF 4 is for angular distributions, MF 5 is for Energy distributions, and MF 6 contains both. In recent years, more interest has developed in the other output particles (i.e., the “recoil” particles) from neutron induced reactions. This has been driven by interest in charged particle transport and in more specialized partial kermas. ( A separate total neutron kerma has been available for a long time.) Partial kermas are a breakdown of the Kinetic Energy Released into the MAterial by output particle or by neutron reaction. The sum of the partial kermas should be equal to the total kerma on a group-wise basis. The ENDF-6 format is general enough for these new data requirements. Ideally, evaluated data would exist for every output particle (including the secondary neutrons) from every neutron-induced reaction. In the MF 6 format section, data for multi-particle outputs may be entered using the LAW =1 option. This option explicitly allows energy and angular output distributions for each particle produced in the reaction. Such information should preserve the balance between partial kermas and the total kerma at the groupwise level as well as the individual particle averaged energies. For simpler 2-body reactions, LAW = 2 is available. This allows the evaluation to specify only enough data to specify the 2-body reaction fully. Such a simplification does not exist for 3 (or more) body breakups. A simplified form of LAW 2, i.e., LAW 3, also exists to generate approximate recoil output distributions in the absence of full data. However, evaluated data does not generally exist at this fine granularity for reactions involving more than 2 output particles ( e.g., the 3-body break-up reaction). When the multi-body detailed output distribution data is not available, LAW=6 may be employed in NJOY. LAW 6 produces approximate output distributions for all the particles produced in the reaction. Just like in the 2-body case, the smaller particles will generally carry off more energy. At any particular energy, the balance between the sum of the partial kermas and the total kerma will not necessarily be preserved. However, the average energy of each output particle from a reaction is preserved.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1985

Spline methods for approximating quantile functions and generating random samples

Two cubic spline formulations are presented for representing the quantile function (inverse cumulative distribution function) of a random sample of data. Both B-spline and rational spline approximations are compared with analytic representations of the quantile function. It is also shown how these representations can be used to generate random samples for use in simulation studies. Comparisons are made on samples generated from known distributions and a sample of experimental data. The spline representations are more accurate for multimodal and skewed samples and to require much less time to generate samples than the analytic representation.

Schiess, J. R.↗

DOE OSTI2022

Measurement of double-parton scattering in inclusive production of four jets with low transverse momentum in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A measurement of inclusive four-jet production in proton-proton collisions at a center-of-mass energy of 13 TeV is presented. The transverse momenta of jets within |η| < 4.7 are required to exceed 35, 30, 25, and 20 GeV for the first-, second-, third-, and fourth-leading jet, respectively. Differential cross sections are measured as functions of the jet transverse momentum, jet pseudorapidity, and several other observables that describe the angular correlations between the jets. The measured distributions show sensitivity to different aspects of the underlying event, parton shower modeling, and matrix element calculations. In particular, the interplay between angular correlations caused by parton shower and double-parton scattering contributions is shown to be important. The double-parton scattering contribution is extracted by means of a template fit to the data, using distributions for single-parton scattering obtained from Monte Carlo event generators and a double-parton scattering distribution constructed from inclusive single-jet events in data. The effective double-parton scattering cross section is calculated and discussed in view of previous measurements and of its dependence on the models used to describe the single- parton scattering background.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2004

Development of a Flexible Framework for Hypersonic Navier-Stoke Space Shuttle Orbiter Meshes

A flexible framework constructing block structured volume grids for hypersonic Navier-Strokes flow simulations was developed for the analysis of the Shuttle Orbiter Columbia. The development of the framework, which was partially basedon the requirements of the primary flow solvers used resulted in an ability to directly correlate solutions contributed by participating groups on a common surface mesh. A foundation was built through the assessment of differences between differnt solvers, which provided confidence for independent assessment of other damage scenarios by team members. The framework draws on the experience of NASA Langley and NASA Ames Research Centers in structured grid generation, and consists of a grid generation, and consist of a grid generation process implemented through a division of responsibilities. The nominal division of labor consisted of NASA Johnson Space Center coordinating the damage scenarios to be analyzed by the Aerothermodynamics Columbia Accident Investigation (ACAI) team, Ames developing the surface grids that described the computational volume about the Orbiter, and Langley improving grid quality of Ames generated data and constructing the final computational volume grids. Distributing the work among the participant in th ACAI team resulted in significantl less time required to construct complete meshes than possible by any individual participant. The approach demonstrated that the One-NASA grid generation team could sustain the demand of for five new meshes to explore new damage scenarios within an aggressive time-line.

Alter, Stephen J.↗

DOE OSTI2021

Disaggregating Customer-Level Behind-the-Meter PV Generation Using Smart Meter Data and Solar Exemplars

Customer-level rooftop photovoltaic (PV) has been widely integrated into distribution systems. In most cases, PVs are installed behind-the-meter (BTM), and only the net demand is recorded. Therefore, the native demand and PV generation are unknown to utilities. Separating native demand and solar generation from net demand is critical for improving grid-edge observability. In this paper, a novel approach is proposed for disaggregating customer-level BTM PV generation using low-resolution but widely available hourly smart meter data. The proposed approach exploits the strong correlation between monthly nocturnal and diurnal native demands and the high similarity among PV generation profiles. First, a joint probability density function (PDF) of monthly nocturnal and diurnal native demands is constructed for customers without PVs, using Gaussian mixture modeling (GMM). Deviation from the constructed PDF is utilized to probabilistically assess the monthly solar generation of customers with PVs. Then, to identify hourly BTM solar generation for these customers, their estimated monthly solar generation is decomposed into an hourly timescale; to do this, we have proposed a maximum likelihood estimation (MLE)-based technique that utilizes hourly typical solar exemplars. Leveraging the strong monthly native demand correlation and high PV generation similarity enhances our approach's robustness against the volatility of customers’ hourly load and enables highly-accurate disaggregation. Furthermore, the proposed approach has been verified using real native demand and PV generation data.

14 SOLAR ENERGY↗

DOE OSTI2022

Advanced architectures for high-performance quantum networking

As practical quantum networks prepare to serve an ever-expanding number of nodes, there has grown a need for advanced auxiliary classical systems that support the quantum protocols and maintain compatibility with the existing fiber-optic infrastructure. We propose and demonstrate a quantum local area network design that addresses current deployment limitations in timing and security in a scalable fashion using commercial off-the-shelf components. First, we employ White Rabbit switches to synchronize three remote nodes with ultra-low timing jitter, significantly increasing the fidelities of the distributed entangled states over previous work with Global Positioning System clocks. Second, using a parallel quantum key distribution channel, we secure the classical communications needed for instrument control and data management. Therefore, the conventional network that manages our entanglement network is secured using keys generated via an underlying quantum key distribution layer, preserving the integrity of the supporting systems and the relevant data in a future-proof fashion.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Power Grid Contingency Analysis with Machine Learning: A Brief Survey and Prospects

We briefly review previous applications of machine learning (ML) in power grid analyses and introduce our ongoing effort toward developing a generative-adversarial (GA) model for fast and reliable grid contingency analyses. According to our review, the persisting limitation of traditional ML techniques in grid analyses is the need for an exhaustive amount of training data for model generalization and accurate predictions. GA models overcome this limitation by first learning true data distribution from a small training set, from which new samples assimilating true data are generated with some variations. Subsequently, GA models can transfer learn or super-generalize with increased accuracy, that is, accurately predict n - (k + 2) contingencies from a small n - k training set and generated n - (k + 1) data. The joint effort between Idaho National Lab and Florida State University strives to develop a zero-shot and deep learning-based contingency analysis tool, named Smart Contingency Analysis Neural Network (SCANN), by leveraging the aforementioned advantages of GA models. The basic architecture of SCANN stems from the Latent Encoding of Atypical Perturbations network combined with an adversarial network, and it is designed to generate imbalanced power flow data from learned true data distributions for prediction purposes. Here we also introduce the abstract concept of resilience-chaos plots, a new resilience characterization tool proposed to complement SCANN by aiding in the assessment of large amounts of high-order contingency predictions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Distributed Wind Project Database

The PNNL research team continually collects cost, incentive, generation, and customer data from turbine manufacturers, operations and maintenance providers, state and federal agencies, and other stakeholders for distributed wind projects installed in the United States. These data are critical for identifying trends, opportunities for growth, and prioritizing investments for both WETO and industry stakeholders. Making this information available allows interested parties to better understand distributed wind market trends and characteristics.

17 WIND ENERGY↗

NASA NTRS2011

Landsat Data Continuity Mission

The Landsat Data Continuity Mission (LDCM) is currently under development and is on schedule to launch the 8th satellite in the Landsat series in December of 2012. LDCM is a joint project between the National Aeronautics and Space Administration (NASA) and the United States Geological Survey (USGS). NASA is responsible for developing and launching the flight hardware and on-orbit commissioning and USGS is responsible for developing the ground system and operating the system onorbit after commissioning. Key components of the flight hardware are the Operational Land Imager (OLI), nearing completion by Ball Aerospace & Technologies Corp in Boulder, CO, the Thermal Infrared Sensor (TIRS), being built by NASA's Goddard Space Flight Center and the spacecraft, undergoing integration at Orbital Sciences Corp in Gilbert, Arizona. The launch vehicle will be an Atlas-5 with launch services provided by NASA's Kennedy Space Center. Key ground systems elements are the Mission Operations Element, being developed by the Hammers Corporation, and the Collection Activity Planning Element, Ground Network Element, and Data Processing and Archive System, being developed internally by the USGS Earth Resources Observations and Science (EROS) Center. The primary measurement goal of LDCM is to continue the global coverage of moderate spatial resolution imagery providing continuity with the existing Landsat record. The science goal for this imagery is to monitor land use and land cover, particularly as it relates to global climate change. Together the OLI and TIRS instruments on LDCM replace the ETM+ instrument on Landsat-7 with significant enhancements. The OLI is a pushbroom design instrument where the scanning mechanism of the ETM+ is effectively replaced by a long line of detectors. The OLI has 9 spectral bands with similar spatial resolution to ETM+: 7 of them similar to the reflective spectral bands on ETM+ and two new bands. The two new bands cover (1) the shorter wavelength blue part of the spectrum to help with coastal studies and aerosol analyses/atmospheric correction and (2) an atmospheric water absorption band, where the Earth surface is generally not visible, but Cirrus clouds are, to aid in cloud detection and screening. The radiometry of OLI benefits from improved SNR, dynamic range and quantization. OLI is undergoing system testing with a delivery scheduled for Spring 2011. The TIRS is also a pushbroom design and used QWIPS detectors that require cooling to 43K using a cryocooler. It.has two spectral bands, effectively splitting the ETM+ band 6 in half, that can be used as a split window to aid in atmospheric correction. It has nominally 100 m spatial resolution as opposed to the 60 m of Landsat-7 ETM+: TIRS has commenced integration and test, with a delivery to the spacecraft vendor scheduled for Winter 2011-2012. The Orbital spacecraft currently being integrated for LDCM will have improved capabilities for pointing over previous missions. These capabilities will allow the OLI and TIRS instruments to point off-nadir the equivalent of one WRS-2 path to increase the chances of coverage for high priority targets, particularly in the event of natural disasters. Also, the pointing capability will allow the calibration of the OLI using the sun (roughly weekly), the moon (monthly), stars (during commissioning) and the Earth (at 90 deg from normal orientation, a.k.a., side slither) quarterly. The solar calibration will be used for OLI absolute and relative calibration, the moon for trending the stability of the OLI response, the stars will be used for Line of Sight determination and the side slither will be an alternate OLI and relative gain determination methodology. The spacecraft is scheduled to begin integration with the OLI instrument in Summer 2011. The LDCM data processing and archive system (DPAS), located at USGS EROS, generates the products for distribution to users. Like Landsat-7 this includes an image assessment system for characrizing instrument performance and updating calibration parameters. Products will be generated that include the spectral bands from both instruments, terrain corrected and registered to the geoid. Also, like Landsat-7, data products will be distributed at no charge to the user. The current status and plans of the space and ground segments of the LDCM project will be presented along with performance predictions as available. More detailed information on the two instruments is intended to be presented in separate papers.

Markham, Brian↗

NASA NTRS1970

Statistical complex fatigue data for SAE 4340 steel and its use in design by reliability

A brief description of the complex fatigue machines used in the test program is presented. The data generated from these machines are given and discussed. Two methods of obtaining strength distributions from the data are also discussed. Then follows a discussion of the construction of statistical fatigue diagrams and their use in designing by reliability. Finally, some of the problems encountered in the test equipment and a corrective modification are presented.

Kececioglu, D.↗

NASA NTRS2018

The Zwicky Transient Facility: Data Processing, Products, and Archive

The Zwicky Transient Facility (ZTF) is a new robotic time-domain survey currently in progress using the Palomar 48-inch Schmidt Telescope. ZTF uses a 47 square degree field with a 600 megapixel camera to scan the entire northern visible sky at rates of ∼3760 square degrees/hour to median depths of g ~ 20.8 and r ~ 20.6 mag (AB, 5σ in 30 sec). We describe the Science Data System that is housed at IPAC, Caltech. This comprises the data-processing pipelines, alert production system, data archive, and user interfaces for accessing and analyzing the products. The real-time pipeline employs a novel image-differencing algorithm, optimized for the detection of point-source transient events. These events are vetted for reliability using a machine-learned classifier and combined with contextual information to generate data-rich alert packets. The packets become available for distribution typically within 13 minutes (95th percentile) of observation. Detected events are also linked to generate candidate moving-object tracks using a novel algorithm. Objects that move fast enough to streak in the individual exposures are also extracted and vetted. We present some preliminary results of the calibration performance delivered by the real-time pipeline. The reconstructed astrometric accuracy per science image with respect to Gaia DR1 is typically 45 to 85 milliarcsec. This is the RMS per-axis on the sky for sources extracted with photometric S/N ≥10 and hence corresponds to the typical astrometric uncertainty down to this limit. The derived photometric precision (repeatability) at bright unsaturated fluxes varies between 8 and 25 millimag. The high end of these ranges corresponds to an airmass approaching ∼2—the limit of the public survey. Photometric calibration accuracy with respect to Pan-STARRS1 is generally better than 2%. The products support a broad range of scientific applications: fast and young supernovae; rare flux transients; variable stars; eclipsing binaries; variability from active galactic nuclei; counterparts to gravitational wave sources; a more complete census of Type Ia supernovae; and solar-system objects.

Frank J. Masci↗

DOE OSTI2020

Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Tractable Learning in Underexcited Power Grids

Estimating the structure of physical flow networks, such as power grids, is critical to secure delivery of energy. This article discusses statistical structure estimation in power grids in the “underexcited” regime, where a subset of internal nodes has zero injection fluctuations. Prior estimation algorithms based on nodal voltages fail for such grids as the voltage covariance matrix is not invertible. Here, we propose a novel topology learning algorithm for learning underexcited general networks. Our algorithm uses physics-informed conservation laws to first identify the zero-injection buses and their neighbors, and then estimates the remaining edges in the grid. We prove the asymptotic correctness of our algorithm for grids with nonadjacent internal zero-injection nodes. More important, we theoretically analyze our algorithm’s efficacy under noisy measurements, and determine bounds on maximum noise under which asymptotically correct recovery is guaranteed. Our approach is validated through simulations with voltage samples generated on test distribution grids with real injection data and nonlinear power flow models.

24 POWER TRANSMISSION AND DISTRIBUTION↗