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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Traffic Control via Connected and Automated Vehicles (CAVs): An Open-Road Field Experiment with 100 CAVs

The CIRCLES project aims to reduce instabilities in traffic flow, which are naturally occurring phenomena due to human driving behavior. Also called “phantom jams” or “stop-and-go waves,” these instabilities are a significant source of wasted energy. Toward this goal, the CIRCLES project designed a control system, referred to as the MegaController by the CIRCLES team, that could be deployed in real traffic. Our field experiment, the MegaVanderTest (MVT), leveraged a heterogeneous fleet of 100 longitudinally controlled vehicles as Lagrangian traffic actuators, each of which ran a controller with the architecture described in this article. The MegaController is a hierarchical control architecture that consists of two main layers. The upper layer is called the Speed Planner and is a centralized optimal control algorithm. It assigns speed targets to the vehicles, conveyed through the LTE cellular network. The lower layer is a control layer, running on each vehicle. It performs local actuation by overriding the stock adaptive cruise controller, using the stock onboard sensors. The Speed Planner ingests live data feeds provided by third parties as well as data from our own control vehicles and uses both to perform the speed assignment. The architecture of the Speed Planner allows for the modular use of standard control techniques, such as optimal control, model predictive control (MPC), kernel methods, and others. The architecture of the local controller allows for the flexible implementation of local controllers. Corresponding techniques include deep reinforcement learning (RL), MPC, and explicit controllers. Depending on the vehicle architecture, all onboard sensing data can be accessed by the local controllers or only some. Likewise, control inputs vary across different automakers, with inputs ranging from torque or acceleration requests for some cars to electronic selection of adaptive cruise control (ACC) setpoints in others. The proposed architecture technically allows for the combination of all possible settings proposed previously, that is {Speed Planner algorithms} × {local Vehicle Controller algorithms} × {full or partial sensing} × {torque or speed control}. As a result, most configurations were tested throughout the ramp up to the MegaVandertest (MVT).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Fairness-Aware Distributed Energy Coordination for Voltage Regulation in Power Distribution Systems

The accelerating deployment of solar photovoltaics into low-voltage distribution networks can cause reverse power flow and overvoltage problems. However, if coordinated properly, the real and reactive power flexibility of these resources enables distribution operators to manage their networks more efficiently. Existing literature is rich in droop-based control (Volt-Watt and Volt-VAr) and optimization-based distributed energy coordination for four-quadrant control of photovoltaics to prevent overvoltage issues. While optimal coordination can effectively mitigate overvoltage, it tends to treat resources at sensitive parts of the grid unfairly. Here, to address this concern, we propose a distributed optimal power flow formulation that incorporates fairness in curtailing photovoltaic generation and utilizes the reactive power capability of smart inverters. The proposed distributed formulation allows for scalable resource aggregation that can be leveraged to achieve fairness within a certain segment of the grid and/or fairness across the entire network. Fair curtailment of photovoltaic systems is demonstrated with aggregation at each of two layers in a distribution network: 1) area-level fairness and 2) feeder-level fairness. To explore the trade-off between fairness and optimal utilization, the fairness-aware control actions are compared against the performance of a centralized controller that aims to maximize the aggregate PV generation without incorporating fairness. Simulation results show that introducing area-level fairness increased curtailment by 0.0101 percentage points and feeder-level fairness increased curtailment by 0.0458 percentage points compared to a fairness-agnostic control.

Poudel, Shiva↗
DOE OSTI2025

Inference of response functions with the help of machine-learning algorithms

Response functions are a key quantity to describe the near-equilibrium dynamics of strongly interacting many-body systems. Recent techniques that attempt to overcome the challenges of calculating these ab initio have employed expansions in terms of orthogonal polynomials. We employ a neural network prediction algorithm to reconstruct a response function 𝑆⁡(𝜔) defined over a range in frequencies 𝜔. Here, we represent the calculated response function as a truncated Chebyshev series whose coefficients can be optimized to reduce the representation error. We compare the quality of response functions obtained using coefficients calculated using a neural network (NN) algorithm with those computed using the Gaussian integral transform (GIT) method. In the regime where only a small number of terms in the Chebyshev series are retained, we find that the NN scheme outperforms the GIT method.

Kurkcuoglu, Doga Murat [Fermi National Accelerator↗
DOE OSTI2024

"Traffic Control via Connected and Automated Vehicles: An Open-Road Field Experiment with 100 CAVs"

The CIRCLES project aims to reduce instabilities in traffic flow, which are naturally occurring phenomena due to human driving behavior. These "phantom jams" or "stop-and-go waves,"are a significant source of wasted energy. Toward this goal, the CIRCLES project designed a control system referred to as the MegaController by the CIRCLES team, that could be deployed in real traffic. Our field experiment leveraged a heterogeneous fleet of 100 longitudinally-controlled vehicles as Lagrangian traffic actuators, each of which ran a controller with the architecture described in this paper. The MegaController is a hierarchical control architecture, which consists of two main layers. The upper layer is called Speed Planner, and is a centralized optimal control algorithm. It assigns speed targets to the vehicles, conveyed through the LTE cellular network. The lower layer is a control layer, running on each vehicle. It performs local actuation by overriding the stock adaptive cruise controller, using the stock on-board sensors. The Speed Planner ingests live data feeds provided by third parties, as well as data from our own control vehicles, and uses both to perform the speed assignment. The architecture of the speed planner allows for modular use of standard control techniques, such as optimal control, model predictive control, kernel methods and others, including Deep RL, model predictive control and explicit controllers. Depending on the vehicle architecture, all onboard sensing data can be accessed by the local controllers, or only some. Control inputs vary across different automakers, with inputs ranging from torque or acceleration requests for some cars, and electronic selection of ACC set points in others. The proposed architecture allows for the combination of all possible settings proposed above. Most configurations were tested throughout the ramp up to the MegaVandertest.

Lee, Jonathan↗
DOE OSTI2022

A QUBO formulation for top-τ eigencentrality nodes

The efficient calculation of the centrality or “hierarchy” of nodes in a network has gained great relevance in recent years due to the generation of large amounts of data. The eigenvector centrality (aka eigencentrality) is quickly becoming a good metric for centrality due to both its simplicity and fidelity. In this work we lay the foundations for solving the eigencentrality problem of ranking the importance of the nodes of a network with scores from the eigenvector of the network, using quantum computational paradigms such as quantum annealing and gate-based quantum computing. The problem is reformulated as a quadratic unconstrained binary optimization (QUBO) that can be solved on both quantum architectures. The results focus on correctly identifying a given number of the most important nodes in numerous networks given by the sparse vector solution of our QUBO formulation of the problem of identifying the top- τ highest eigencentrality nodes in a network on both the D-Wave and IBM quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Traffic Shaping to Traffic Engineering in Time-Sensitive OT Network

Modern industrial automation systems increasingly depend on network infrastructures for time-critical communication, driving the need for solutions that guarantee timely and reliable data delivery. IEEE 802.1 Time-Sensitive Networking (TSN) holds significant promise for converging Information Technology (IT) and Operational Technology (OT) networks, enabling interoperability and supporting the coexistence of mixed-critical traffic crucial for Industry 4.0 and IIoT. To achieve deterministic communication, TSN employs various traffic shapers such as the Time-Aware Shaper (TAS), Asynchronous Traffic Shaper (ATS), and Credit-Based Shaper (CBS). However, the effective deployment of TSN in industrial automation faces several challenges. These include the non-trivial mapping of diverse industrial traffic types to specific shapers, the complexity of optimizing shaper configurations. We present a model for effective traffic engineering within TSN enabled OT Network. Our experiments also demonstrate how shaping of certain traffic types get affected in absence of precise time synchronization and propose possible solutions based on experiment results. Based on our experimental results we provide recommendations on how traffic type assignments should be done and which traffic shaping mechanisms should be used for a particular traffic type.

Sarker, Taposh Kumer [University of Texas at El Pa↗
DOE OSTI2024

Equivariant graph convolutional neural networks for the representation of homogenized anisotropic microstructural mechanical response

Composite materials with different microstructural material symmetries are common in engineering applications where grain structure, alloying and particle/fiber packing are optimized via controlled manufacturing. In fact these microstructural tunings can be done throughout a part to achieve functional gradation and optimization at a structural level. To predict the performance of particular microstructural configuration and thereby overall performance, constitutive models of materials with microstructure are needed. In this work we provide neural network architectures that provide effective homogenization models of materials with anisotropic components. These models satisfy equivariance and material symmetry principles inherently through a combination of equivariant and tensor basis operations. We demonstrate them on datasets of stochastic volume elements with different textures and phases where the material undergoes elastic and plastic deformation, and show that the these network architectures provide significant performance improvements.

anisotropy↗
DOE OSTI2023

Beyond Price Taker: Conceptual Design and Optimization of Integrated Energy Systems Using Machine Learning Market Surrogates

Future electricity generation systems must be optimized to provide flexibility that counteracts the variability of non-dispatchable renewable energy sources and ensures the reliability and safety of critical infrastructure, including the electric grid. The current state-of-the-art is to co-optimize the design and operation of integrated energy systems (IES) treating historical or predicted time-series electricity prices as fixed parameters. Recent literature has shown the limitations of this price taker assumption, which neglects how IES optimization decisions influence market outcomes. As such, this paper proposes a new optimization formulation that uses machine learning surrogate models, trained from a library of annual market operation simulations, to embed IES market interactions into the co-optimization problem directly. Using a thermal generator example built in the open-source IDAES computational environment, we show that the price taker approach routinely over-predicts annual revenues by 8% or more compared to a validation simulation, where the proposed approach has a typical relative error of 1% or less.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Coordinated Scheduling for Interdependent Electric Power and Natural Gas Infrastructures

The extensive installation of gas-fired power plants in many parts of the world has led electric systems to depend heavily on reliable gas supplies. The use of gas-fired generators for peak load and reserve provision causes high intraday variability in withdrawals from high-pressure gas transmission systems. Such variability can lead to gas price fluctuations and supply disruptions that affect electric generator dispatch, electricity prices, and threaten the security of power systems and gas pipelines. These infrastructures function on vastly different spatio-temporal scales, which prevents current practices for separate operations and market clearing from being coordinated. Here in this article, we apply new techniques for control of dynamic gas flows on pipeline networks to examine day-ahead scheduling of electric generator dispatch and gas compressor operation for different levels of integration, spanning from separate forecasting, and simulation to combined optimal control. We formulate multiple coordination scenarios and develop tractable physically accurate computational implementations. These scenarios are compared using an integrated model of test networks for power and gas systems with 24 nodes and 24 pipes, respectively, which are coupled through gas-fired generators. The analysis quantifies the economic efficiency and security benefits of gas-electric coordination and dynamic gas system operation.

03 NATURAL GAS↗
DOE OSTI2015

Stochastic Optimization for Unit Commitment-A Review

Optimization models have been widely used in the power industry to aid the decision-making process of scheduling and dispatching electric power generation resources, a process known as unit commitment (UC). Since UC's birth, there have been two major waves of revolution on UC research and real life practice. The first wave has made mixed integer programming stand out from the early solution and modeling approaches for deterministic UC, such as priority list, dynamic programming, and Lagrangian relaxation. With the high penetration of renewable energy, increasing deregulation of the electricity industry, and growing demands on system reliability, the next wave is focused on transitioning from traditional deterministic approaches to stochastic optimization for unit commitment. Since the literature has grown rapidly in the past several years, this paper is to review the works that have contributed to the modeling and computational aspects of stochastic optimization (SO) based UC. Relevant lines of future research are also discussed to help transform research advances into real-world applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

A hub and spoke approach to optimizing energy wheeling of renewable resources

The deployment of zero carbon renewable energy sources needs to increase significantly to support the goal of net zero greenhouse gas emissions by 2050. At the same time energy end use needs to decarbonize. This will change both energy supply and energy demand patterns, requiring the energy delivery infrastructure (grid-based transmission circuits) to become increasingly flexible to maintain security of supply everywhere and always. The integration of zero carbon renewable energy requires cross-border and cross energy system coupling and a fit-for-purpose design. Nowadays, energy systems are planned, designed and operated in silos with a strong national focus. However, large-scale offshore wind production needs to be transported to deep inland locations, across country borders. The increased peak generation capacity of renewable energy sources will, at times, significantly exceed demand (Matthew Langholtz, 2020). The traditional solution of continuously reinforcing and extending the electricity grid is not sustainable from a cost and societal perspective. This paper will, however, propose a deterministic approach on how networked (interconnected grid) Points of receipt (POR) to Points of Delivery (POD) can be optimized for wheeling renewable energy resources while minimizing energy cost with a hub and spoke approach. The statistical approach will be done via using existing daily energy market clearing prices, available transmission capacity and firm daily transmission prices in open access energy markets. Renewable energy targets, including specific offshore wind targets, need to be in line with the ramp-up as implied by the Paris Agreement. These targets are required to provide industry with a secure market outlook that allows them to build up supply chains accordingly. Optimizing wheeled energy paths from carbon neutral resources such as renewables make them not only cost competitive on the unit commitment stack, but also more accessible on the dispatch stack to other carbon heavy forms of generation such as coal and natural gas turbines (Matthew Langholtz, 2020). This correlates to maximizing renewable resource inertia (wind, solar, biomass) within an interconnected grid without having to consider additional expansion of resources via land purchases and de-forestation.

Mukherjee, Srijib↗
DOE OSTI2022

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention (sGAT) mechanism that leverages self-attention over both node and edge attributes as well as encoding the spatial structure --- this capability is of considerable interest in synthetic biology and drug discovery. An attentional policy network is introduced to learn the decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with stability. Exploration is driven by the stochasticity of the action space design and the innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while reducing the complexity of paths to chemical synthesis.

Wu, Yulun↗
DOE OSTI2022

SPATIAL GRAPH ATTENTION AND CURIOSITY-DRIVEN POLICY FOR ANTIVIRAL DRUG DISCOVERY

We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention (sGAT) mechanism that leverages self-attention over both node and edge attributes as well as encoding the spatial structure - this capability is of considerable interest in synthetic biology and drug discovery. An attentional policy network is introduced to learn the decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with stability. Exploration is driven by the stochasticity of the action space design and the innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while reducing the complexity of paths to chemical synthesis.

Wu, Y↗
DOE OSTI2021

Revisiting Dropout: Escaping Pressure for Training Neural Networks with Multiple Costs

A common approach to jointly learn multiple tasks with a shared structure is to optimize the model with a combined landscape of multiple sub-costs. However, gradients derived from each sub-cost often conflicts in cost plateaus, resulting in a subpar optimum. In this work, we shed light on such gradient conflict challenges and suggest a solution named Cost-Out, which randomly drops the sub-costs for each iteration. We provide the theoretical and empirical evidence of the existence of escaping pressure induced by the Cost-Out mechanism. While simple, the empirical results indicate that the proposed method can enhance the performance of multi-task learning problems, including two-digit image classification sampled from MNIST dataset and machine translation tasks for English from and to French, Spanish, and German WMT14 datasets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Optimal Load-Side Control for Frequency Regulation in Smart Grids

Frequency control rebalances supply and demand while maintaining the network state within operational margins. It is implemented using fast ramping reserves that are expensive and wasteful, and which are expected to become increasingly necessary with the current acceleration of renewable penetration. The most promising solution to this problem is the use of demand response, i.e., load participation in frequency control. Yet it is still unclear how to efficiently integrate load participation without introducing instabilities and violating operational constraints. In this paper, we present a comprehensive load-side frequency control mechanism that can maintain the grid within operational constraints. In particular, our controllers can rebalance supply and demand after disturbances, restore the frequency to its nominal value, and preserve interarea power flows. Furthermore, our controllers are distributed (unlike the currently implemented frequency control), can allocate load updates optimally, and can maintain line flows within thermal limits. We prove that such a distributed load-side control is globally asymptotically stable and robust to unknown load parameters. We illustrate its effectiveness through simulations.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Knowledge Oriented Graph Unified Transformer (KOGUT) v0.1

KOGUT — Knowledge Oriented Graph Unified Transformer KOGUT implements the Relational Graph Transformer (RelGT) architecture for knowledge graph link prediction in biological domains, with a primary focus on microbial growth media prediction. While the original RelGT (arXiv:2505.10960) targets relational tables, time series, and multi-table databases, KOGUT adapts this architecture for heterogeneous biological knowledge graphs, providing first-in-class AI predictive models for microbial cultivation. Key Adaptations Beyond Original RelGT: - Knowledge Graph Focus: Applied to biological KGs with semantic node types (taxa, chemicals, media, phenotypes, environments) versus generic relational database tables, trained on the KG-Microbe knowledge graph (1.3M entities, 2.9M edges, 24 relation types). - Multimodal Node Encoding: Integrates node labels, categories, descriptions, and synonyms from KG metadata through learned embedding layers—adapting relational column features to graph node attributes with textual semantics. - Extended K-Hop Subgraph Strategy: Optimized neighborhood sampling (3-hop default, configurable up to 200 nodes) tuned for sparse biological networks, building on the original local-global attention framework with biological relation preservation. - Biolink Predicate Preservation: Type-specific transformations for 24 biological edge semantics (occurs_in, consumes, produces, has_phenotype, subclass_of) beyond standard relational foreign keys, enabling multi-relation link prediction. - Inductive Learning Support: Enables zero-shot predictions for novel taxa through feature-based embeddings (temperature, oxygen requirements, gram stain, cell shape), extending the original transductive relational benchmark scope to uncultured microorganisms. CheapSOTA Performance Optimizations (This Distribution): - VQ-EMA Centroid Attention: Vector quantization with exponential moving average for improved global context modeling (+5-10% MRR improvement). - HDF5 Precomputed Data Loading: One-time preprocessing of k-hop subgraphs to eliminate redundant graph traversals (2-5× training speedup). - Distributed Data Parallel Training: Multi-GPU support for scaling to larger knowledge graphs (tested on 4× NVIDIA A100 GPUs at NERSC Perlmutter). - Mixed Precision Training: Automatic mixed precision (AMP) for memory efficiency and faster training. Advantages Over Standard Knowledge Graph Embedding Models: Combines RelGT's proven multi-element tokenization (features, type, hop, structure) with graph-native biological representations, enabling interpretable link prediction across heterogeneous entities that standard embedding models (TransE, RotatE, ComplEx) and table-based transformers cannot directly model. Achieves near-perfect performance on microbial growth media prediction (MRR: 0.9966, Precision@1: 0.9932, Hit@10: 1.0000) while maintaining explainability through attention-based reasoning over biological pathways. Training Data: - KG-Microbe merged knowledge graph: 1,379,337 nodes, 2,960,472 edges - 24 biological relation types including taxonomic hierarchies, metabolic interactions, phenotype associations, and environmental relationships - Primary prediction task: Growth media suitability for microbial taxa (biolink:occurs_in, 50K edges) - Multi-relation capability: Predicts links for any of the 24 relation types, including chemical consumption/production, phenotype associations, and taxonomic classification Citation: Original RelGT Architecture: Dwivedi et al., "Relational Graph Transformer", arXiv:2505.10960, 2025 KOGUT Implementation: Knowledge Oriented Graph Unified Transformer for Microbial Growth Media Prediction Developed at Lawrence Berkeley National Laboratory (LBNL) Trained on NERSC Perlmutter supercomputer

Joachimiak, Marcin [Lawrence Berkeley National Lab↗