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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hyperparameter Optimization and Feature Inclusion in Graph Neural Networks for Spiking Implementation

Graph convolutional networks leverage both graph structures and features on nodes and edges for improved learning performance in comparison with classical machine learning approaches. Spiking neuromorphic computers natively implement network-like computation and have been shown to be successful at implementing graph learning without features. Incorporating graph features brings the challenge of efficient feature representation and balancing the contribution of topology and features in learning. In this work, we present our design of a simulated network of spiking neurons to perform semi-supervised learning on graph data using both the graph structure and the node features. We explore various design choices, present preliminary results, and discuss the opportunities for using neuromorphic computers for this task in the future.

Cong, Guojing↗
DOE OSTI2024

Theory for Equivariant Quantum Neural Networks

Quantum neural network architectures that have little to no inductive biases are known to face trainability and generalization issues. Inspired by a similar problem, recent breakthroughs in machine learning address this challenge by creating models encoding the symmetries of the learning task. This is materialized through the usage of equivariant neural networks the action of which commutes with that of the symmetry. In this work, we import these ideas to the quantum realm by presenting a comprehensive theoretical framework to design equivariant quantum neural networks (EQNNs) for essentially any relevant symmetry group. We develop multiple methods to construct equivariant layers for EQNNs and analyze their advantages and drawbacks. Our methods can find unitary or general equivariant quantum channels efficiently even when the symmetry group is exponentially large or continuous. As a special implementation, we show how standard quantum convolutional neural networks (QCNNs) can be generalized to group-equivariant QCNNs where both the convolution and pooling layers are equivariant to the symmetry group. We then numerically demonstrate the effectiveness of a S U ( 2 ) -equivariant QCNN over symmetry-agnostic QCNN on a classification task of phases of matter in the bond-alternating Heisenberg model. Our framework can be readily applied to virtually all areas of quantum machine learning. Lastly, we discuss about how symmetry-informed models such as EQNNs provide hopes to alleviate central challenges such as barren plateaus, poor local minima, and sample complexity. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Coupling flux balance analysis with reactive transport modeling through machine learning for rapid and stable simulation of microbial metabolic switching

Integrating genome-scale metabolic networks with reactive transport models (RTMs) provides a detailed description of the dynamic changes in microbial growth and metabolism. Despite promising demonstrations in the past, computational inefficiency has been pointed out as a critical issue to overcome because it requires repeated application of linear programming (LP) to obtain flux balance analysis (FBA) solutions in every time step and spatial grid. To address this challenge, we propose a new simulation method where we train and validate artificial neural networks (ANNs) using randomly sampled FBA solutions and incorporate the resulting surrogate FBA model (represented as algebraic equations) into RTMs as source/sink terms. We demonstrate the efficiency of our method via a case study of Shewanella oneidensis MR-1. During aerobic growth on lactate, S. oneidensis produces metabolic byproducts (such as pyruvate and acetate), which are subsequently consumed as alternative carbon sources when the preferred nutrients are depleted. To effectively simulate these complex dynamics, we used a cybernetic approach that models metabolic switches as the outcome of dynamic competition among multiple growth options. In both zero-dimensional batch and one-dimensional column configurations, the ANN-based surrogate models achieved substantial reduction of computational time by several orders of magnitude compared to the original LP-based FBA models. Moreover, the ANN models produced robust solutions without any special measures to prevent numerical instability. These developments significantly promote our ability to utilize genome-scale networks in complex, multi-physics, and multi-dimensional ecosystem modeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Object Detection and Recognition with PointPillars in LiDAR Point Clouds – Comparisions

In the field of autonomous systems, neural networks have been leveraged for object detection and recognition in 2-dimensional images captured by cameras. Other types of sensors are available for sensing surroundings, including LiDAR sensors, and corresponding networks have been developed to perform detection and recognition in the point clouds generated by these sensors. The approaches are similar, both perform convolutions, but have distinct characteristics and challenges. In designing and configuring autonomous systems, a variety of LiDAR sensors are available, along with configurable deep neural networks to leverage their data. This work presents a review of the PointPillars network, an evolution of the seminal PointNet, comparing accuracy and training time relative to different LiDAR sensors, network and training parameters, CPU and GPU hardware, and the criticality of the use of reflective intensity as a feature. The value of using reflectivity as a predictive feature is explored and quantified to determine if it makes a significant difference in accuracy of the PointPillars network. Two separate LiDAR sensors are utilized, a 16-plane and a 32-plane, and corresponding accuracies and training times with the PointPillars network are evaluated.

LiDAR, machine learning, neural network, object re↗
DOE OSTI2026

Dynamic Diketoenamine Crosslinking Unlocks Vinyl Polymer Vitrimers From β ‐Triketone Chemistry

Covalent adaptable networks (CANs) offer a compelling strategy to unite the mechanical robustness of thermosets with the reprocessability of thermoplastics, yet achieving simultaneous durability, processability, and true recyclability remains challenging. We introduce diketoenamine (DKE) vitrimers derived from β-triketone methacrylate monomers and demonstrate how rational monomer design dictates network processability, viscoelasticity, and recyclability. By systematically varying the spacer length between the β-triketone (TK) moiety and the polymer backbone, we identify a key structure–property relationship that dictates vitrimer behavior. Networks bearing TK pendants minimally displaced from the backbone suppress creep but exhibit limited stress relaxation, whereas extended spacers yield lower glass transition temperatures, higher effective crosslink densities, and efficient stress dissipation, enabling optical transparency and reprocessability. Extending this platform to ultra-high molecular-weight prepolymers introduces physical entanglements as secondary crosslinks, further enhancing dimensional stability without compromising processability. Both mechanical and chemical recycling validate the closed-loop circularity of these materials. Furthermore, these results establish TK methacrylates as a versatile platform for designing high-performance vitrimers that integrate durability, reprocessability, and true closed-loop recyclability.

closed-loop recyclability↗
DOE OSTI2024

Solar Energy Innovation Network 2017-2024: Abbreviated Final Technical Report

This material is based upon work supported by the U.S. Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy (EERE) Solar Energy Technologies Office under the Agreement/Award Number 32954 for Solar Energy Innovation Network (SEIN) Project, 2017-2024. SEIN is a dynamic program that assembles diverse teams of stakeholders to research solutions to real-world challenges associated with solar energy adoption. In conjunction with its partner organizations, NREL implemented the program by providing research, analysis, and technical expertise directly to project teams and groups of teams (cohorts), by facilitating networked learning through cohorts and peer exchange, and by facilitating dissemination and replication of solutions and lessons learned among stakeholders across the U.S. with similar challenges.

14 SOLAR ENERGY↗
DOE OSTI2024

Exact enforcement of temporal continuity in sequential physics-informed neural networks

The use of deep learning methods in scientific computing represents a potential paradigm shift in engineering problem solving. One of the most prominent developments is Physics-Informed Neural Networks (PINNs), in which neural networks are trained to satisfy partial differential equations (PDEs). While this method shows promise, the standard version has been shown to struggle in accurately predicting the dynamic behavior of time-dependent problems. To address this challenge, methods have been proposed that decompose the time domain into multiple segments, employing a distinct neural network in each segment and directly incorporating continuity between them in the loss function of the minimization problem. In this work we introduce a method to exactly enforce continuity between successive time segments via a solution ansatz. This hard constrained sequential PINN (HCS-PINN) method is simple to implement and eliminates the need for any loss terms associated with temporal continuity. The method is tested for a number of benchmark problems involving both linear and non-linear PDEs. Examples include various first order time dependent problems in which traditional PINNs struggle, namely advection, Allen–Cahn, and Korteweg–de Vries equations. Furthermore, second and third order time-dependent problems are demonstrated via wave and Jerky dynamics examples, respectively. Notably, the Jerky dynamics problem is chaotic, making the problem especially sensitive to temporal accuracy. Finally, the numerical experiments conducted with the proposed method demonstrated superior convergence and accuracy over both traditional PINNs and the soft-constrained counterparts.

42 ENGINEERING↗
DOE OSTI2020

Hierarchical, rotation‐equivariant neural networks to select structural models of protein complexes

Abstract Predicting the structure of multi‐protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage predefined structural features to distinguish accurate structural models from less accurate ones. This raises the question of whether it is possible to learn characteristics of accurate models directly from atomic coordinates of protein complexes, with no prior assumptions. Here we introduce a machine learning method that learns directly from the 3D positions of all atoms to identify accurate models of protein complexes, without using any precomputed physics‐inspired or statistical terms. Our neural network architecture combines multiple ingredients that together enable end‐to‐end learning from molecular structures containing tens of thousands of atoms: a point‐based representation of atoms, equivariance with respect to rotation and translation, local convolutions, and hierarchical subsampling operations. When used in combination with previously developed scoring functions, our network substantially improves the identification of accurate structural models among a large set of possible models. Our network can also be used to predict the accuracy of a given structural model in absolute terms. The architecture we present is readily applicable to other tasks involving learning on 3D structures of large atomic systems.

Eismann, Stephan↗
DOE OSTI2020

Neural network representability of fully ionized plasma fluid model closures

The closure problem in fluid modeling is a well-known challenge to modelers aiming to accurately describe their systems of interest. Over many years, analytic formulations in a wide range of regimes have been presented but a practical, generalized fluid closure for magnetized plasmas remains an elusive goal. Here, as a first step toward constructing a novel data-based approach to this problem, we apply ever-maturing machine learning methods to assess the capability of neural network architectures to reproduce crucial physics inherent in known magnetized plasma closures. We find encouraging results, indicating the applicability of neural networks to closure physics, but also arrive at recommendations on how one should choose appropriate network architectures for the given locality properties dictated by the underlying physics of the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Graph Convolutional Network-Based Topology Embedded Deep Reinforcement Learning for Voltage Stability Control

Topological variations in power system is a common phenomenon and can impose significant challenges to traditional controllers of power system. Recent study revealed the strength of deep reinforcement learning (DRL) based approaches in power system preventive and corrective control. But topological variations are difficult to capture using classical fully connected neural network (FCN) model and has not been explicitly modeled in previous work. Hence, we develop a Graph Convolutional Network (GCN) based DRL framework to tackle topology changes in control design of power system. The GCN model exploits the graph structure of the power network and helps the DRL agent to embed the topology information during learning process. Our GCN based approach is evaluated using the IEEE-39 bus system and it outperforms the FCN-based DRL scheme in terms of training convergence and control performance considering grid topology changes.

Hossain, Ramij Raja↗
DOE OSTI2020

Understanding important features of deep learning models for segmentation of high-resolution transmission electron microscopy images

Cutting edge deep learning techniques allow for image segmentation with great speed and accuracy. However, application to problems in materials science is often difficult since these complex models may have difficultly learning meaningful image features that would enable extension to new datasets. In situ electron microscopy provides a clear platform for utilizing automated image analysis. In this work, we consider the case of studying coarsening dynamics in supported nanoparticles, which is important for understanding, for example, the degradation of industrial catalysts. By systematically studying dataset preparation, neural network architecture, and accuracy evaluation, we describe important considerations in applying deep learning to physical applications, where generalizable and convincing models are required. With a focus on unique challenges that arise in high-resolution images, we propose methods for optimizing performance of image segmentation using convolutional neural networks, critically examining the application of complex deep learning models in favor of motivating intentional process design.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Smart-DS: Synthetic Models for Advanced, Realistic Testing: Distribution Systems and Scenarios

The explosion of new ideas for distributed energy resources and advanced distribution grid algorithms faces a critical challenge: how can one effectively develop and evaluate these breakthrough technologies without an adequate set of power systems network, load, and resource data to test against? Today's open test systems, particularly for distribution systems, are tiny and incomplete; and though with enough effort, obtaining utility data under NDA can overcome scale challenges, the results can't be openly shared, preventing fair comparison. The Smart-DS project-led by NREL in partnership with MIT, Universidad Pontificia Comillas, CYME, and EDD-is working to overcome this gap by generating multiple large-scale, open, synthetic, distribution systems that are realistic but not real. These datasets go beyond a single medium voltage feeder (~1000 customers) to cover entire metropolitan areas and their surrounds with up to hundreds of feeders and millions of customers, complete with low voltage customer connections and high voltage sub-transmission. This scale allows adequate testing and analysis of not just local controls and advanced DERs, but also multiple substation interactions, optimized switching, full-scale distribution-OPF, and more. To accompany these datasets, the project is also building a rich set of scenario generation tools that can be used for distribution and transmission systems alike. This includes automated, spatially aware access to world-class, high-resolution solar, wind, and weather data: forward looking generation mixes: and highly configurable DER, load, climate, outage, control-scheme, and other scenarios. We will also highlight DiTTo, an exciting open-source, multi-way distribution dataset transformation tool for many-to-many format translation with scenario, merge/split, and many other manipulation capabilities.

DERs↗
DOE OSTI2023

CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

Large-scale simulations with complex electron interactions remain one of the greatest challenges for atomistic modelling. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study technologically relevant phenomena. Here we present the Crystal Hamiltonian Graph Neural Network (CHGNet), a graph neural network-based machine-learning interatomic potential (MLIP) that models the universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory calculations of more than 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li x MnO 2 , the finite temperature phase diagram for Li x FePO 4 and Li diffusion in garnet conductors. We highlight the significance of charge information for capturing appropriate chemistry and provide insights into ionic systems with additional electronic degrees of freedom that cannot be observed by previous MLIPs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Digital Twin User Guide for Chelan County Public Utility District

This user manual offers a comprehensive guide for developing a Digital twin (DT) of a Kaplan turbine at Chelan County Public Utility District (Chelan PUD) using neural networks. As variable renewable generation expands, hydropower units must operate with optimal efficiency and stability. For Kaplan machines, this flexibility is achieved through coordinated control of guide vane (wicket gates) opening and runner blade pitch, which amplifies the plant’s inherent nonlinear behavior and challenges traditional physics-only modeling. The efficiency of the Kaplan turbine varies with different combinations of the guide vans (wicket gate) opening and the blade angle. Each guide van opening and blade angle has a corresponding highest efficiency point, forming a cam relationship that represents the optimal combination.The discharge of a hydraulic turbine is controlled by the opening angle of the guide vans. Therefore, for each value of head, there is a certain guide van opening and blade angle that corresponds to the highest efficiency. For a given head, different combinations of the guide van opening and blade angle have different efficiencies. Therefore, coordinate cam curves are used to describe the relationship between the wicket gate opening and blade angle with different water head. To address these challenges, the manual details a data-driven modeling and learning workflow centered on structured neural networks. The approach is designed to forecast critical operational variables—discharge flow, net head, penstock (or scroll-case) pressure, and generator electrical outputs—by leveraging real-time inputs such as the generator power control setpoint, exciter field current and field voltage, together with hydromechanical commands (e.g., gate position and, when available, runner blade-pitch angle). The neural models are trained and validated on operational data from a Kaplan unit operated by Chelan PUD, demonstrating that the structured NN architecture can learn the coupled gate–blade–electrical dynamics. The result is a robust DT that improves situational awareness and supports data-informed decision-making for Chelan PUD’s Kaplan turbine operations.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

A tri-level optimization model for interdependent infrastructure network resilience against compound hazard events

Resilient operation of interdependent infrastructures against compound hazard events is essential for maintaining societal well-being. To address consequence assessment challenges in this problem space, we propose a novel policy-guided tri-level optimization model applied to a proof-of-concept case study with fuel distribution and transportation networks – encompassing one realistic network; one fictitious, yet realistic network; as well as networks drawn from three synthetic distributions. Mathematically, our approach takes the form of a defender-attacker-defender (DAD) model—a multi-agent tri-level optimization, comprised of a defender, attacker, and an operator acting in sequence. Here, in this study, our notional operator may choose proxy actions to operate an interdependent system comprised of fuel terminals and gas stations (functioning as supplies) and a transportation network with traffic flow (functioning as demand) to minimize unmet demand at gas stations. A notional attacker aims to hypothetically disrupt normal operations by reducing supply at the supply terminals, and the notional defender aims to identify best proxy defense policy options which include hardening supply terminals or allowing alternative distribution methods such as trucking reserve supplies. We solve our DAD formulation at a metropolitan scale and present practical defense policy insights against hypothetical compound hazards. We demonstrate the generalizability of our framework by presenting results for a realistic network; a fictitious, yet realistic network; as well as for three networks drawn from synthetic distributions. Additionally, we demonstrate the scalability of the framework by investigating runtime performance as a function of the network size. Steps for future research are also discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Deep Reinforcement Scheduling of Energy Storage Systems for Real-time Voltage Regulation in Unbalanced LV Networks with High PV Penetration

The ever-growing higher penetration of distributed energy resources (DERs) in low-voltage (LV) distribution systems brings both opportunities and challenges to voltage support and regulation. This paper proposes a deep reinforcement learning (DRL)-based scheduling scheme of energy storage systems (ESSs) to mitigate system voltage deviations in unbalanced LV distribution networks. The ESS-based voltage regulation problem is formulated as a multi-stage quadratic stochastic program, with the objective of minimizing the expected total daily voltage regulation cost while satisfying operational constraints. While existing voltage regulation methods are mostly focused on onetime- step control, this paper explores a day-horizon systemwide voltage regulation problem. In other words, the size of action and state spaces are extremely high-dimensional and need to be delicately handled. Furthermore, in order to overcome the difficulty of modeling uncertainties and develop a realtime solution, a learn-to-schedule feedback control framework is proposed by adapting the problem to a model-free DRL setting. The proposed algorithm is tested on a customized 6-bus system and a modified IEEE 34-bus system. Simulation results validate the effectiveness and near-optimality of voltage regulation by ESS in comparison with a deterministic quadratic program solution.

Wang, Shengyi↗
DOE OSTI2024

Extreme sparsification of physics-augmented neural networks for interpretable model discovery in mechanics

Data-driven constitutive modeling with neural networks has received increased interest in recent years due to its ability to easily incorporate physical and mechanistic constraints and to overcome the challenging and time-consuming task of formulating phenomenological constitutive laws that can accurately capture the observed material response. However, even though neural network-based constitutive laws have been shown to generalize proficiently, the generated representations are not easily interpretable due to their high number of trainable parameters. Sparse regression approaches exist that allow for obtaining interpretable expressions, but the user is tasked with creating a library of model forms which by construction limits their expressiveness to the functional forms provided in the libraries. Here, in this work, we propose to train regularized physics-augmented neural network-based constitutive models utilizing a smoothed version of $L^0$-regularization. This aims to maintain the trustworthiness inherited by the physical constraints, but also enables interpretability which has not been possible thus far on any type of machine learning-based constitutive model where model forms were not assumed a priori but were actually discovered. During the training process, the network simultaneously fits the training data and penalizes the number of active parameters, while also ensuring constitutive constraints such as thermodynamic consistency. We show that the method can reliably obtain interpretable and trustworthy constitutive models for compressible and incompressible hyperelasticity, yield functions, and hardening models for elastoplasticity, using synthetic and experimental data. This work aims to set a new paradigm for interpretable machine learning models in the broad area of solid mechanics where low and limited data is available along with prior knowledge of physical constraints that the learned maps need to obey. This paradigm can potentially be extended to a broader spectrum of scientific exploration.

Data-driven constitutive models↗
DOE OSTI2024

Intelligent Manufacturing for Extreme Environments Conference Proceedings

The Intelligent Manufacturing for Extreme Environments (IMEE) workshop was held at the Center for Advanced Energy Studies (CAES) in Idaho Falls, Idaho, May 2–3, 2023, in support of the United States (U.S.) National Science Foundation (NSF) Established Program to Stimulate Competitive Research: Workshop Opportunities (EPSCoR-WO) program. This workshop featured keynote speakers, panels, and breakout sessions with 58 participants. Nuclear reactors need to operate under extreme service conditions, such as high temperatures, corrosive environments, and high-radiation doses. Hence, reactor components must be able to withstand those conditions. The participants envision a future where on demand manufacture of components for small modular reactors (SMRs), microreactors, and other advanced reactor designs are possible. In this future, regulatory bodies accept validated manufacturing processes and standardized feedstocks, thus eliminating the need for individual component testing. However, the necessary technologies and regulatory policies needed for this future do not exist today. Successful innovation would revolutionize the nuclear power sector, enable fast commercial development, create economic opportunities in the U.S., reduce the carbon footprint and associated risks, and promote a skilled and highly competitive workforce. The objective of the workshop was to convene world-class experts, researchers, educators, and students to identify gaps and envision solutions for five interrelated challenges for intelligent manufacturing in extreme environments. The key outcomes of the conference were: (1) to take the opportunity for researchers and educators to network and form collaborations; and (2) to produce a full report to inform policy-makers, industry, and the academic community of various challenges and opportunities in the nuclear energy sector.

36 MATERIALS SCIENCE↗