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DOE OSTI2021

Active Optical Control with Machine Learning: A Proof of Concept for the Vera C. Rubin Observatory

Abstract The Active Optics System of the Vera C. Rubin Observatory (Rubin) uses information provided by four wave front sensors to determine deviations between the reconstructed wave front and the ideal wave front. The observed deviations are used to adjust the control parameters of the optical system to maintain image quality across the 3.°5 field of view. The baseline approach from the project is to obtain amplitudes of the Zernike polynomials describing the distorted wave front from out-of-focus images collected by the wave front sensors. These Zernike amplitudes are related via an “influence matrix” to the control parameters necessary to correct the wave front. In this paper, we use deep-learning methods to extract the control parameters directly from the images captured by the wave front sensors. Our neural net model uses anti-aliasing pooling to boost performance, and a domain-specific loss function to aid learning and generalization. The accuracy of the control parameters derived from our model exceeds Rubin requirements even in the presence of full-moon background levels and mis-centering of reference stars. Although the training process is time consuming, model evaluation requires only a few milliseconds. This low latency should allow for the correction of the optical configuration during the readout and slew interval between successive exposures.

Astronomy & Astrophysics↗

DOE OSTI2024

A machine learning approach to robustly determine director fields and analyze defects in active nematics

A machine learning model for reliable director fields calculation from raw experimental images of active nematics. The model is accurate, robust to noise and generalizable, enhancing analysis such as the detection and tracking of topological defects.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2019

Understanding Heating in Active Region Cores through Machine Learning. I. Numerical Modeling and Predicted Observables

To adequately constrain the frequency of energy deposition in active region cores in the solar corona, systematic comparisons between detailed models and observational data are needed. In this paper, we describe a pipeline for forward modeling active region emission using magnetic field extrapolations and field-aligned hydrodynamic models. We use this pipeline to predict time-dependent emission from active region NOAA 1158 for low-, intermediate-, and high-frequency nanoflares. In each pixel of our predicted multi-wavelength, time-dependent images, we compute two commonly used diagnostics: the emission measure slope and the time lag. We find that signatures of the heating frequency persist in both of these diagnostics. In particular, our results show that the distribution of emission measure slopes narrows and the mean decreases with decreasing heating frequency and that the range of emission measure slopes is consistent with past observational and modeling work. Furthermore, we find that the time lag becomes increasingly spatially coherent with decreasing heating frequency while the distribution of time lags across the whole active region becomes more broad with increasing heating frequency. In a follow-up paper, we train a random forest classifier on these predicted diagnostics and use this model to classify real observations of NOAA 1158 in terms of the underlying heating frequency.

UV radiation↗

DOE OSTI2022

Findings on Subtask 3.1 - Bakken Rich Gas Enhanced Oil Recovery Project

Total in-place oil for the Bakken petroleum system (BPS) (which includes the Bakken and Three Forks Formations) has been estimated to be 600 billion barrels (bbl). However, BPS wells have decline rates as high as 85% over the first 3 years of their lives, and primary recovery factors typically range from 3% to 10% of original oil in place. Given the low initial recovery rates, even small incremental productivity improvements could dramatically increase technically recoverable oil in the BPS. One potential solution is enhanced oil recovery (EOR) using gas injection, such as carbon dioxide (CO2) or hydrocarbon (HC) gases. While commonly used in conventional reservoirs, CO2 EOR in unconventional tight oil reservoirs has been limited to pilot tests. EOR using rich gas (mixture of methane, ethane, and propane) has also been employed in numerous pilots in several unconventional plays and has recently been successfully applied in the Eagle Ford play. If successful, large-scale gas-based EOR in the BPS could dramatically increase oil productivity and recovery factors and extend the life of the play for decades. While CO2 may be a technically suitable working fluid for EOR in the BPS, supplies are limited and costs for using CO2 in EOR pilots are prohibitively high. Meanwhile, produced gas flaring has presented challenges for BPS operators in North Dakota. Analysis conducted by the North Dakota Pipeline Authority indicates that the current gas-gathering infrastructure in North Dakota is insufficient to accommodate all of the associated gas that is produced from the BPS. The geographically isolated location of North Dakota relative to large natural gas markets, combined with suppressed natural gas prices, has made it economically challenging for industry to invest capital in expanding gas-gathering infrastructure in the state. These circumstances led to a research program conducted by the Energy & Environmental Research Center (EERC) in partnership with Liberty Resources Management Company LLC (LR) to examine the potential to use rich gas injection for EOR and mitigate flaring. A rich gas EOR pilot test was designed and executed by LR at its Stomping Horse development area in Williams County, North Dakota. From July 2018 through May 2019, a total of 160 million standard cubic feet (MMscf) of rich produced gas was injected into the BPS using five different wells in a sequential injection strategy. LR’s Leon–Gohrick drill spacing unit (DSU) was used as the test site. Regulatory oversight was provided by the North Dakota Industrial Commission (NDIC). Technical support was provided by the EERC through a series of laboratory, modeling, and field-based activities, and additional post-pilot research activities incorporated learnings from the test, developed new laboratory data, improved fracture modeling methods, and developed machine learning and big data analytics. The results from the Stomping Horse rich gas EOR pilot activities indicate that developing an effective, economical EOR approach for the BPS will require more field tests. Another key lesson learned from the Stomping Horse tests is that detailed pre- and posttest data on reservoir conditions and fluids production are essential. Robust reservoir characterization provides information that is crucial to creating realistic geomodels and conducting valid dynamic simulations of potential EOR scenarios. A detailed understanding of the completions and production history of offset wells is also necessary for valid test result interpretations. This knowledge is essential to designing the operational parameters of injectivity tests and interpreting the results. A conformance control strategy is also essential to success. Laboratory-based examinations of rich gas interactions with reservoir fluids and rocks were conducted, with an emphasis on determining the ability to mobilize oil in the tight reservoir rocks and shales of the BPS. Injection fluid composition was shown to have a positive impact on reducing reservoir oil minimum miscibility pressure (MMP), reducing interfacial tension (IFT), and altering wettability. IFT and contact angle measurements demonstrated that wettability can be altered in the presence of rich gas, suggesting the potential to improve oil recovery. Iterative modeling of surface infrastructure and reservoir performance using data generated by the various project activities was conducted. A geologic model of the Stomping Horse area was built; history-matched oil, gas, and water production was used in simulations of various EOR scenarios. Early programmatic modeling results were used to support LR’s design and operation of the EOR pilot and to provide insight regarding optimization of future commercial-scale BPS EOR design and operations. Post-pilot modeling focused on alternative methods of understanding complex fracture networks and accelerating simulation time. These led to improved simulation run times and provide excellent history-matching results. Several of these iterative models were used as the bases for developing algorithms into machine learning and big data analytics. History matching in reservoir simulation is time-consuming and computer processing-intensive. Machine learning algorithms were created, and an automated history-matching tool was developed. A large set of synthetic reservoir simulations were created to generate well responses (oil, gas, and water production, well bottomhole pressure [BHP], and tracer or propane breakthrough) for a set of EOR operating parameters that included offset well status (open or closed), injectate (rich gas or propane), injection rate, and injection well BHP. A user interface was developed to provide real-time visualization. Machine learning-based models were developed to provide rapid forecasting of well performance given a set of user-defined EOR operating parameters. These predictive models allow the user to modify the offset well status, injection rate, and injection well BHP and rapidly forecast future production performance. The combination of real-time visualization tools with real-time forecasting tools provides a framework for real-time control—operational changes that the EOR site operator can enact (e.g., changing gas injection rates) to affect the observed performance and potentially improve the EOR outcome. There is great reason to be optimistic about the future of EOR in the Bakken. The results of the laboratory studies suggest significant potential for high rates of oil mobilization using produced field gas injection under the right conditions. The results of the lab studies, combined with rigorous statistical analysis of well production data and associated modeling efforts, confirm the notion that fluid mobility within the reservoir is controlled by fractures. As more knowledge is gained about the nature and distribution of fracture networks in the Bakken, the industry will be in a better position to predict and, ultimately, influence fluid mobility. New field tests are necessary to develop a more complete understanding of those conditions. Thoughtful and creatively engineered field tests within a well-characterized geologic setting will yield the fundamental knowledge needed to take Bakken oil production to the next level. This subtask was cofunded through the EERC–U.S. Department of Energy Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FE0024233. Nonfederal funding was provided by the North Dakota Industrial Commission’s Oil and Gas Research Program and Computer Modelling Group.

04 OIL SHALES AND TAR SANDS↗

NASA NTRS1983

The quiescent chromospheres and transition regions of active dwarf stars - What are we learning from recent observations and models?

Progress in understanding active dwarf stars based on recent IUE, Einstein, and ground-based observations is reviewed. The extent of magnetic field control over nonflare phenomena in active dwarf stars is considered, and the spatial homogeneity and time variability of active dwarf atmospheres is discussed. The possibility that solar like flux tubes can explain enhanced heating in active dwarf stars in examined, and the roles of systematic flows in active dwarf star atmospheres are considered. The relation between heating rates in different layers of active dwarf stars is summarized, and the mechanism of chromosphere and transition region heating in these stars are discussed. The results of one-component and two-component models of active dwarf stars are addressed.

Linsky, J. L.↗

NASA NTRS1998

The Process of Science Communications at NASA/Marshall Space Flight Center

The communication of new scientific knowledge and understanding is an integral component of science research, essential for its continued survival. Like any learning- based activity, science cannot continue without communication between and among peers so that skeptical inquiry and learning can take place. This communication provides necessary organic support to maintain the development of new knowledge and technology. However, communication beyond the peer-community is becoming equally critical for science to survive as an enterprise into the 21st century. Therefore, scientists not only have a 'noble responsibility' to advance and communicate scientific knowledge and understanding to audiences within and beyond the peer-community, but their fulfillment of this responsibility is necessary to maintain the survival of the science enterprise. Despite the critical importance of communication to the viability of science, the skills required to perform effective science communications historically have not been taught as a part of the training of scientist, and the culture of science is often averse to significant communication beyond the peer community. Thus scientists can find themselves ill equipped and uncomfortable with the requirements of their job in the new millennium. At NASA/Marshall Space Flight Center, we have developed and implemented an integrated science communications process, providing an institutional capability to help scientist accurately convey the content and meaning of new scientific knowledge to a wide variety of audiences, adding intrinsic value to the research itself through communication, while still maintaining the integrity of the peer-review process. The process utilizes initial communication through the world-wide web at the site http://science.nasa.gov to strategically leverage other communications vehicles and to reach a wide-variety of audiences. Here we present and discuss the basic design of the science communications process, now in operation for nearly two years. Serving scientists in Earth Science, Microgravity Science, and Space Science. Critical features of the design are illustrated, and essential skills required to operate the process are defined. Measures of success will also be presented.

Horack, John M.↗

NASA NTRS1998

The Process of Science Communications at NASA/Marshall Space Flight Center

Horack, John M.↗

NASA NTRSDate not supplied

Advancement of Deep Learning and Geometric Methods for Active Terrain Relative Navigation

To enhance NASA’s precision landing capabilities, in conjunction with the development of a novel active terrain relative navigation (ATRN) and terrain mapping system, denoted SHERIF, this work performed a comparative analysis between both deep-learning (DL) based and geometric approaches to hazard detection (HD) and safe-site-identification (SSI) through hardware-in-the loop testing on the Six degree-of-freedom Tendon Actuated Robot (STAR). The Standalone Hazard Evaluation and Refinement using Instrument Findings (SHERIF) system is capable of ingesting sensor data at an asynchronous rate, stitching successive terrain scans together to yield a high-resolution digital elevation map (DEM), performing absolute and relative localization using novel 3D feature extraction and matching methods, and HD/SSI activities. The DL-based HD/SSI algorithm provides a modular alternative to classical geometric approaches which have performance times that scale with map resolution. As the adoption of AI solutions become more prevalent for autonomous system decision making, it is prudent to explore the utility of such solutions in applications where they traditionally excel, such as image classification. Along with the development of a DL-based HD system, this work performed the first comparative analysis between DL and geometric approaches to HD/SSI using real sensor data from real-time testing in a relevant environment.

Davis Adams↗

DOE OSTI2023

Multiobjective Hyperparameter Optimization for Deep Learning Interatomic Potential Training Using NSGA-II

Deep neural network (DNN) potentials are an emerging tool for simulation of dynamical atomistic systems, with the promise of quantum mechanical accuracy at speedups of 10000$\times$. As with other DNN methods, hyperparameters used during training can make a substantial difference in model accuracy, and optimal settings vary with dataset. To enable rapid tuning of hyperparameters for DNN potential training, we developed a scalable multiobjective optimization evolutionary algorithm for supercomputers and tested it on the Summit system at the Oak Ridge Leadership Computing Facility (OLCF). The multiobjective approach is required due to the coupling of two learned values defining the potential: the energy and force. Using a large-scale implementation of the NSGA-II algorithm adapted for training DNN potentials, we discovered several optimal multiobjective combinations, including best choices of activation functions, learning rate scaling scheme, and pairing of the two radial cutoffs used in the three dimensional descriptor function.

Coletti, Mark↗

NASA NTRS2017

Lessons Learned: Mechanical Component and Tribology Activities in Support of Return to Flight

The February 2003 loss of the Space Shuttle Columbia resulted in NASA Management revisiting every critical system onboard this very complex, reusable space vehicle in a an effort to Return to Flight. Many months after the disaster, contact between NASA Johnson Space Center and NASA Glenn Research Center evolved into an in-depth assessment of the actuator drive systems for the Rudder Speed Brake and Body Flap Systems. The actuators are CRIT 1-1 systems that classifies them as failure of any of the actuators could result in loss of crew and vehicle. Upon further evaluation of these actuator systems and the resulting issues uncovered, several research activities were initiated, conducted, and reported to the NASA Space Shuttle Program Management. The papers contained in this document are the contributions of many researchers from NASA Glenn Research Center and Marshall Space Flight Center as part of a Lessons Learned on mechanical actuation systems as used in space applications. Many of the findings contained in this document were used as a basis to safely Return to Flight for the remaining Space Shuttle Fleet until their retirement.

Tribology↗

DOE OSTI2021

Machine learning to accelerate screening for Marcus reorganization energies

Understanding and predicting the charge transport properties of π-conjugated materials is an important challenge for designing new organic electronic devices, such as solar cells, plastic transistors, light-emitting devices, and chemical sensors. A key component of the hopping mechanism of charge transfer in these materials is the Marcus reorganization energy which serves as an activation barrier to hole or electron transfer. While modern density functional methods have proven to accurately predict trends in intramolecular reorganization energy, such calculations are computationally expensive. In this work, we outline active machine learning methods to predict computed intramolecular reorganization energies of a wide range of polythiophenes and their use toward screening new compounds with low internal reorganization energies. Our models have an overall root mean square error (RMSE) of ±0.113 eV, but a much smaller RMSE of only ±0.036 eV on the new screening set. Since the larger error derives from high-reorganization energy compounds, the new method is highly effective to screen for compounds with potentially efficient charge transport parameters.

14 SOLAR ENERGY↗

DOE OSTI2026

Benchmarking the performance of uncertainty quantification methods for neural network-based interatomic potentials

Machine-learned interatomic potentials (ML-IAPs) continue to gain popularity as accurate, computationally efficient replacements for traditional, physics-based interatomic potentials and expensive ab initio methods. Uncertainty quantification (UQ) of ML-IAPs is a growing area of research as UQ is critical in many applications of IAPs, such as developing curated datasets, active learning-based data augmentation, self-improving models, and estimating the uncertainty of molecular dynamics simulations. In this paper, we construct and benchmark a series of different neural network potentials (NNPs) with varying network architectures to determine the performance of these models with respect to both the mean and uncertainty calibration error. Each NNP method is specifically designed to predict either epistemic or aleatoric uncertainty with particular focus on the differences in behavior between the epistemic and aleatoric uncertainty estimates. We benchmark these methods using multiple datasets common in the ML-IAP literature. The results show that the aleatoric uncertainty from single-shot model architectures is a competitive alternative to ensemble-based epistemic uncertainty predictions in regions of sufficient data-density. However, in regions where the representative data is sparse, aleatoric uncertainty models tend to overpredict and epistemic methods tend to underpredict the actual model error. We conclude that the type of UQ is crucial when discussing performance of probabilistic model results as different methods have different performance characteristics depending on the regime in which they are evaluated. Therefore, the type of UQ method should be carefully evaluated against both the data characteristics and requirements for the intended application.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

OASIS: Offsetting Active Reconstruction Attacks in Federated Learning

Federated Learning (FL) has garnered significant attention for its potential to protect user privacy while enhancing model training efficiency. For that reason, FL has found its use in various domains, from health care to industrial engineering, especially where data cannot be easily exchanged due to sensitive information or privacy laws. However, recent research has demonstrated that FL protocols can be easily compromised by active reconstruction attacks executed by dishonest servers. These attacks involve the malicious modification of global model parameters, allowing the server to obtain a verbatim copy of users' private data by inverting their gradient updates. Tackling this class of attack remains a crucial challenge due to the strong threat model. In this paper, we propose a defense mechanism, namely OASIS, based on image augmentation that effectively counteracts active reconstruction attacks while preserving model performance. We first uncover the core principle of gradient inversion that enables these attacks and theoretically identify the main conditions by which the defense can be robust regardless of the attack strategies. We then construct our defense with image augmentation showing that it can undermine the attack principle. Comprehensive evaluations demonstrate the efficacy of the defense mechanism highlighting its feasibility as a solution.

deep neural networks↗

DOE OSTI2022

A Deep Reinforcement Learning-based Reserve Optimization in Active Distribution Systems for Tertiary Frequency Regulation

Federal Energy Regulatory Commission (FERC)Orders 841 and 2222 have recommended that distributed energy resources (DERs) should participate in energy and reserve markets; therefore, a mechanism needs to be developed to facilitate DERs’ participation at the distribution level. Although the available reserve from a single distribution system may not be sufficient for tertiary frequency regulation, stacked and coordinated contributions from several distribution systems can enable them participate in tertiary frequency regulation at scale. This paper proposes a deep reinforcement learning (DRL)-based approach for optimization of requested aggregated reserves by system operators among the clusters of DERs. The co-optimization of cost of reserve, distribution network loss, and voltage regulation of the feeders are considered while optimizing the reserves among participating DERs. The proposed framework adopts deep deterministic policy gradient (DDPG), which is an algorithm based on an actor-critic method. The effectiveness of the proposed method for allocating reserves among DERs is demonstrated through case studies on a modified IEEE 34-node distribution system.

deep reinforcement learning, distributed energy re↗

DOE OSTI2021

Weakly Supervised Minirhizotron Image Segmentation with MIL-CAM

We present a multiple instance learning class activation map (MIL-CAM) approach for pixel-level minirhizotron image segmentation given weak image-level labels. Minirhizotrons are used to image plant roots in situ. Minirhizotron imagery is often composed of soil containing a few long and thin root objects of small diameter. The roots prove to be challenging for existing semantic image segmentation methods to discriminate. In addition to learning from weak labels, our proposed MILCAM approach re-weights the root versus soil pixels during analysis for improved performance due to the heavy imbalance between soil and root pixels. Furthermore, the proposed approach outperforms other attention map and multiple instance learning methods for localization of root objects in minirhizotron imagery.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Multiomics and deep learning dissect regulatory syntax in human development

Transcription factors establish cell identity during development by binding regulatory DNA in a sequence-specific manner, often promoting local chromatin accessibility and regulating gene expression1. Mapping accessible chromatin offers critical insights into transcriptional control, but available datasets for human development are restricted to bulk tissue, single organs or single modalities2. Here we present the Human Development Multiomic Atlas, a single-cell atlas of chromatin accessibility and gene expression from 817,740 fetal cells across 12 organs, spanning 203 cell types and more than 1 million candidate cis-regulatory elements, many of which exhibit organ-specific in vivo enhancer activity. Deep learning models trained to predict accessibility from local DNA sequence unravel a comprehensive lexicon of motifs that influence accessibility, including composite motifs exhibiting distinct syntactic constraints that are predicted to mediate transcription factor cooperativity. We identify ‘hard’ syntactic rules requiring precise motif spacing and orientation, ‘soft’ rules allowing flexible motif arrangements, and ubiquitous motifs inhibiting accessibility. Model-based interpretation of genetic variants reveals that disruption of motifs with positive and negative effects is associated with concordant effects on gene expression. Our work delineates how motif syntax governs cell-type-specific chromatin accessibility and provides a foundational resource for decoding cis-regulatory logic and interpreting genetic variation during human development.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Multi‐Scale Model‐Informed Deep Learning for Plasma‐Nanoparticle Interaction

The Overarching Goal of this proposed research is to understand and quantitively determine the interactions between non-thermal plasma (hot electrons, reactive radicals, vibrationally excited species) and surface reactions on influencing the activity and selectivity of the desired reactions via developing multi-scale model informed deep learning algorithm. Investigating non-thermal plasma-surface interaction is feasible due to the low bulk temperature in the discharge region. To investigate the role of plasma-nanoparticle interaction on enhancing the reaction kinetics, we will focus on ammonia cracking to generate clean hydrogen over earth-abundant, non-critical metallic nanoparticles, which is of great significance for decarbonization. We hypothesize that (1) reactive radicals interacting with surface reaction species via Eley–Rideal mechanism will significantly lower the energetics of the potential rate-limiting step of nitrogen formation; (2) the surface will be charged heterogeneously under non-thermal plasma conditions and the charged site will lower the energetics of ammonia cracking through Langmuir– Hinshelwood mechanism; (3) vibrationally excited ammonia will further promote the initial N-H bond cleavage. To access the hypothesis, we will (1) reveal the surface charge effects on tunning the reaction energetics via interpretable, physics-informed deep learning accelerated density functional theory (DFT) calculations; (2) determine the reactive radicals interacting with surface reaction species on tuning the reaction energetics via DFT; (3) reveal the surface charge effects on tunning the reaction energetics via DFT and deep learning models, (4) quantify how vibrationally excited species, reactive radicals, and surface charging effects on enhancing the catalysis via developing DFT-based microkinetic modeling (MKM) and active learning. Deep and active learning of plasma-nanoparticle interactions effects on enhancing ammonia cracking to generate hydrogen represents a new paradigm for designing high performance plasma materials. The fundamental science of how plasma-nanoparticle interactions will change the plasma kinetics and will improve the energy efficiency for decarbonization and sustainability. The interpretable and physics-informed machine learning model will accelerate low temperature plasma chemistry and material discovery with physics rules and model interpretation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Atomic Energy Accuracy of Neural Network Potentials: Harnessing Pretraining and Transfer Learning

Machine learning-based interatomic potentials (MLIPs) have transformed the prediction of potential energy surfaces (PESs), achieving accuracy comparable to ab initio calculations. However, atomic energy predictions, often assumed to lack physical meaning, remain underexplored. In this study, we demonstrate that inaccuracies in atomic energy predictions reduce the robustness and transferability of Neural Network Potentials (NNPs) and atomic energy error can be masked in total energy predictions due to error cancellation. Here, we validate this finding using challenging configurations involving deformation and failure under tensile loading. By pretraining atomic energy predictions using empirical potentials and applying transfer learning with density functional theory (DFT) data, we achieve notable improvements in the accuracy of total energy, forces, and stress predictions. Furthermore, this approach enhances the robustness and transferability of NNPs, emphasizing the importance of atomic energy predictions in developing high-quality and reliable MLIPs.

Active Learning↗