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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Artificial Intelligence for Autonomous Molecular Design: A Perspective

Domain-aware artificial intelligence has been increasingly adopted in recent years to expedite molecular design in various applications, including drug design and discovery. Recent advances in areas such as physics-informed machine learning and reasoning, software engineering, high-end hardware development, and computing infrastructures are providing opportunities to build scalable and explainable AI molecular discovery systems. This could improve a design hypothesis through feedback analysis, data integration that can provide a basis for the introduction of end-to-end automation for compound discovery and optimization, and enable more intelligent searches of chemical space. Several state-of-the-art ML architectures are predominantly and independently used for predicting the properties of small molecules, their high throughput synthesis, and screening, iteratively identifying and optimizing lead therapeutic candidates. However, such deep learning and ML approaches also raise considerable conceptual, technical, scalability, and end-to-end error quantification challenges, as well as skepticism about the current AI hype to build automated tools. To this end, synergistically and intelligently using these individual components along with robust quantum physics-based molecular representation and data generation tools in a closed-loop holds enormous promise for accelerated therapeutic design to critically analyze the opportunities and challenges for their more widespread application. This article aims to identify the most recent technology and breakthrough achieved by each of the components and discusses how such autonomous AI and ML workflows can be integrated to radically accelerate the protein target or disease model-based probe design that can be iteratively validated experimentally. Taken together, this could significantly reduce the timeline for end-to-end therapeutic discovery and optimization upon the arrival of any novel zoonotic transmission event. Our article serves as a guide for medicinal, computational chemistry and biology, analytical chemistry, and the ML community to practice autonomous molecular design in precision medicine and drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Next-Generation Energy Technologies for Connected and Automated On-Road Vehicles (NEXTCAR) - Predictive Data-Driven Vehicle Dynamics and Powertrain Control: from ECU to the Cloud (Final Scientific/Technical Report)

This project developed and demonstrated a predictive, data-driven vehicle control system designed to improve energy efficiency and driving performance. The team created intelligent self-driving car technology that optimizes fuel and electricity use by proactively planning vehicle actions. By combining Level 4 autonomous driving capabilities with vehicle-to-everything (V2X) connectivity, the system enables vehicles to adjust speed and change lanes in response to traffic signals, surrounding vehicles, and road conditions, reducing unnecessary stops and delays. In testing, the system improved vehicle fuel economy by more than 30% and reduced travel time by approximately 10%, compared to a conventional adaptive cruise control baseline. These results demonstrate the technical effectiveness of using predictive, V2X-enabled strategies, such as traffic light timing and surrounding traffic awareness, to inform real-time vehicle powertrain control and driving behavior. Additionally, a supporting cloud platform was developed to provide dispatch and route recommendations as well as to log vehicle data, demonstrating the economic feasibility of this approach at the fleet level. By optimizing dispatching and routing operations, this technology enables electric fleet operators to use their vehicles more efficiently and reduce reliance on diesel backups, lowering both operating costs and energy consumption. Overall, this project’s technology advances the future of clean, energy-efficient transportation, enabling vehicles and fleets to reduce energy waste, cut costs, and lower emissions through intelligent automation and connectivity.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

A CIM Based Data Integration Framework for Distribution Utilities

With the proliferation of distributed energy resources and advanced metering, modern electric power distribution systems are data rich and include advanced capabilities for distribution automation. Distribution utilities need applications for planning and operations that can integrate all the available data from the enterprise applications and may incorporate distributed approaches to operate and control. This paper describes a framework for standardizing and integrating the data available at different vendor specific applications in a utility utilizing the Common Information Model (CIM). Theframework incorporates the conversion of these the standardized CIM models into models compatible with GridLAB-D, an open source distribution system simulator, for developing advanced planning and operation strategies.

data integration platform, object-oriented data mo↗
DOE OSTI2025

Braxton Marlatt Intern Poster

The Internet of Things (IoT) encompasses a vast network of interconnected devices embedded with software, sensors, and network connectivity, enabling data collection and exchange. While IoT technology revolutionizes various industries, it also introduces significant security challenges. This research focuses on enhancing IoT security through the implementation of Zero Trust Architecture concepts, specifically targeting the Network and Device pillars of the Cybersecurity and Infrastructure Security Agency’s Zero Trust Maturity Model. By generating Codified Attack Surfaces (CAS) using custom Structured Threat Information eXpression bundles, this project aims to provide enhanced visibility into network communications, detect vulnerabilities in device firmware, and improve the overall security posture for IoT devices and networks. The methodology involves defining custom STIX schema and objects, collecting data from intra-IoT traffic, external network traffic, and firmware analysis, and automating the conversion and correlation of this data into STIX bundles. The automated generation of attack surfaces offers comprehensive insights into activity, vulnerabilities, and anomalies within an IoT environment, enabling proactive threat identification and mitigation.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Distributed Maneuver Planning With Connected and Automated Vehicles for Boosting Traffic Efficiency

Connected and automated vehicles (CAVs) have the potential to improve traffic throughput and achieve a more efficient utilization of the available roadway infrastructure. They also have the potential to reduce energy consumption through traffic motion harmonization, even when operating in mixed traffic with other human-driven vehicles. The key to realizing these potentials are coordinated control schemes that can be implemented in a distributed manner with the CAVs. In this paper, we propose a distributed predictive control framework that features a two-dimensional maneuver planner incorporating explicit coordination constraints between connected vehicles operating in mixed traffic at various penetration levels. Here, the framework includes a distributed implementation of a reference speed assigner that estimates local traffic speed from on-board measurements and communicated information. We present an extensive evaluation of the proposed framework in traffic micro-simulations at various CAV penetrations from traffic flow, energy use, and lane utilization points of view. Results are compared to a baseline scenario with no CAVs, as well as, a benchmark one-dimensional planner.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

A Predictive Deep-Reinforcement-Learning-Based Connected Automated Vehicle Anticipatory Longitudinal Control in a Mixed Traffic Lane Change Condition

Maintaining safety and efficiency for mixed traffic consisting of connected automated vehicles (CAVs) and human-driven vehicles (HDVs) is an arduous task due to the inherent HDVs’ stochasticity. Especially for longitudinal control, which is the basic function of vehicle automation, prevailing research primarily considers CAV’s car-following control merely the acceleration and deceleration of leading vehicles. However, this approach overlooks the potential disruptions caused by surrounding vehicles executing lane changes, which can significantly impact the control vehicle’s stability and overall safety. Hence, our study introduces a predictive deep reinforcement learning (DRL) longitudinal CAV controller. This innovative approach leverages prediction from a physics-informed neural network as well as the control capability of DRL to better anticipate and mitigate issues arising from lane-changing, enhancing the safety and efficiency of CAVs in such scenarios. Finally, validated by the numerical simulations embedded with the real-world data, the results indicate that the proposed controller significantly enhances the safety and efficiency of CAVs in situations involving lane changes by other vehicles, showcasing its potential as a valuable tool in advancing CAV technology in mixed traffic.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Rapid Spaceborne Mapping of Wildfire Retardant Drops for Active Wildfire Management

Aerial application of fire retardant is a critical tool for managing wildland fire spread. Retardant applications are carefully planned to maximize fire line effectiveness, improve firefighter safety, protect high-value resources and assets, and limit environmental impact. However, topography, wind, visibility, and aircraft orientation can lead to differences between planned drop locations and the actual placement of the retardant. Information on the precise placement and areal extent of the dropped retardant can provide wildland fire managers with key information to (1) adaptively manage event resources, (2) assess the effectiveness of retardant slowing or stopping fire spread, (3) document location in relation to ecologically sensitive areas; and perform or validate cost-accounting for drop services. This study uses Sentinel-2 satellite data and commonly used machine learning classifiers to test an automated approach for detecting and mapping retardant application. We show that a multiclass model (retardant, burned, unburned, and cloud artifact classes) outperforms a single-class retardant model and that image differencing (post-application minus pre-application) outperforms single-image models. Compared to the random forest and support vector machine, the gradient boosting model performed the best with an overall accuracy of 0.88 and an F1 Score of 0.76 for fire retardant, though results were comparable for all three models. Our approach maps the full areal extent of the dropped retardant within minutes of image availability, rather than linear representations currently mapped by aerial GPS surveys. The development of this capability allows for the rapid assessment of retardant effectiveness and documentation of placement in relation to sensitive environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Sun-induced chlorophyll fluorescence/eddy covariance measurements at NGEE Arctic Council site, Seward Peninsula, Alaska, 2022

Sun-induced chlorophyll fluorescence (SIF) is emitted from the chlorophyll antenna complexes during the light harvesting and photophysical reactions of photosynthesis. It is directly coupled with and therefore can be used to estimate photosynthetic electron transport and CO2 assimilation. SIF, when observed at the ecosystem level, provides information about ecosystem functions that complements the net ecosystem exchange (NEE) of CO2, CH4, water vapor, and sensible heat. NEE observations have been conducted with the eddy covariance (EC) approach at the NGEE Arctic Council, Alaska site for years. However, concurrent SIF observations have not been available. In June 2022, we installed the fluorescence automated measurement equipment (FAME) at the NGEE Arctic Council site. The zip file contains 3,187 *.dat files that can be opened with a text editor or in *.csv.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A framework to implement human reliability analysis during early design stages of advanced reactors

Nuclear power plants require human actions throughout their lifecycle from design, construction, operation, and decommissioning. However, for advanced reactors (e.g., Generation IV), the reliance on human intervention in safety-related actions is expected to be reduced or completely replaced by automated actions. The Probabilistic Risk Assessment (PRA) Standard for Advanced Non-LWR Nuclear Power Plants requires that the impacts of all operator actions are captured and incorporated in the risk of the modeled plant. Moreover, the Modernization of Technical Requirements for Licensing Advanced Reactors requires human reliability analysis (HRA) to be included throughout all design and PRA development stages. However, due to the lack of details during the early design stages, HRA is often postponed until the design is mature enough. Conducting HRA in later design stages, though it may be adequate in capturing pre-, at-, and post-initiators comes short of informing the design itself in the iterative design lifecycle. Hence, this paper presents a framework to include HRA during the design's early stages, pre-conceptual or conceptual. The proposed framework provides a process for the removal of operator actions that do not contribute to the risk and the identification of all key operator actions that are critical to the safety of the design. The results of this framework are then used to inform the design of those safety-related operator actions to update the design further. Then, using information from the updated design, this framework can be reapplied to investigate the impact of the design update on human reliability. The PRA model of the X-energy's pre-conceptual Xe-100 high-temperature gas-cooled pebble-bed reactor (HTGR-PB) design is used to demonstrate the approach. In the pre-conceptual Xe-100 PRA model, also called Phase 0 PRA model, human actions were considered an integral part of analyzing the plant response to different initiating events. Hence, in this paper, all possible human actions in the Xe-100 PRA model are identified, analyzed, and removed to emulate a design relying only on the available automated control systems. The preliminary results of this assessment show how safe the Xe-100 design is even without crediting any human actions. The results also list necessary sequences in which operator actions are critical to the risk profile of the design.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

AI for nuclear physics: the EXCLAIM project

An overview of the recent activity of the newly funded EXCLusives with AI and Machine learning (EXCLAIM) collaboration is presented. The main goal of the collaboration is to develop a framework to implement AI and machine learning techniques in problems emerging from the phenomenology of high energy exclusive scattering processes from nucleons and nuclei, maximizing the information that can be extracted from various sets of experimental data, while implementing theoretical constraints from lattice QCD. A specific perspective embraced by EXCLAIM is to use the methods of theoretical physics to understand the working of ML, beyond its standardized applications to physics analyses which most often rely on industrially provided tools, in an automated way.

Analysis and statistical methods↗
DOE OSTI2020

pnnl/pyraabe

Automated Raabe table generationPyRaabe is a Python package to automate Raabe table -- a graph representation of airway geometry -- generation from a triangulated surface of an airway geometry. With a single command, it extracts a centerline from an input 3D surface mesh and subsequently computes the relevant attributes for the Raabe table, including length, diameter, bifurcation angle, and gravity angle. These can be used to inform downstream models, such as the Multiple-Path Particle Dosimetry (MPPD) model.

Colby, Sean M.↗
DOE OSTI2025

Tactical Analysis for Calculating Contextual Risk at Boundaries: Summary of Laboratory Directed Research & Development Effort

The Tactical Analysis for Calculating Contextual Risk at Boundaries (TACCRAB) tool is an innovative digital twin (DT) platform and automated risk algorithm designed to transform operational decision-making in structured screening environments, with an initial focus on Southern Border Land Ports of Entry (POEs). The invention provides integration points for advanced artificial intelligence, predictive modeling, and real-time data analysis to produce a comprehensive risk management tool that enables proactive, data-informed security strategies. The core inventive features of TACCRAB center on its unique risk algorithm, which dynamically calculates contextual risk by synthesizing historical data, near real-time streaming data from the checkpoints themselves, and AI-generated predictions. Unlike traditional risk assessment methods, TACCRAB utilizes a DT to provide comprehensive operational insights, allowing stakeholders to visualize, simulate, and optimize checkpoint configurations with unprecedented speed and contextual awareness. TACCRAB's key innovation lies in its ability to combine multiple complex inputs - including technology detection probabilities, resource availability, screening pathway characteristics, and threat actor behavioral patterns - into a unified risk calculation and update these inputs based on changing operational and environmental conditions. By leveraging a DT that continuously updates and learns from linked data, TACCRAB can suggest adaptive mitigation strategies that minimize risk while maintaining operational efficiency. Particularly novel is the platform's approach to decision support, which goes beyond static risk assessment. The DT provides dynamic metrics such as wait times, resource allocation effectiveness, and potential emerging threat scenarios, enabling users to view sophisticated, relevant what-if simulations and optimize checkpoint operations in near real-time. The system's architecture allows for generalized application across different screening environments, such as secure facilities, ports of entry, and soft targets, making it a versatile tool for security and operational management. The invention distinguishes itself through its comprehensive integration of predictive modeling, AI-driven pattern discovery, and user-friendly interface design. By combining these elements, TACCRAB transforms complex risk data into actionable insights, supporting decision-makers at various organizational levels - from booth agents making split-second screening decisions to checkpoint managers optimizing the day's resource allocation to strategic planners managing long-term investments.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Automated Data Review of Analytical Laboratory Results at Los Alamos National Laboratory - 20299

Newport News Nuclear BWXT-Los Alamos, LLC (N3B) collects samples in support of the U.S. Department of Energy's (DOE) Office of Environmental Management (EM) Los Alamos Legacy Cleanup Contract (LLCC). N3B receives and reviews over 1.6 million sample data points annually in support of various ongoing environmental monitoring and remediation projects of the LLCC. N3B must demonstrate and document that reported external analytical laboratory data produced for the LLCC are of sufficient quality to fulfill their intended purpose and to support defensible decision making as described in EPA QA/G4 Guidance for the Data Quality Objectives Process 1994. In 2018, N3B assumed management of the LLCC along with the Environmental Information Management (EIM) database that contains all historical and current environmental data associated with the LLCC. The entire EIM database is shared between N3B, Triad National Security, LLC (Triad), and New Mexico Environment Department (NMED). These three parties jointly manage the database, its configuration, and changes / updates. All environmental data that are entered into EIM are updated and available, on a daily basis, in the linked public database Intellus New Mexico (Intellus). The quality and defensibility of the environmental data generated from sampling activities is a key component of an effective remediation process. Providing quality data is accomplished through a data assessment process that includes examination, verification, and validation. Examination is the assessment of completeness of the deliverables, identification of any reporting errors, and determining the usability of the data based on the laboratory's evaluation of its data as described in the case narrative received with the data. Verification consists of an evaluation of the Electronic Data Deliverables (EDD) data report to determine the extent to which the external analytical laboratories met method and contract-specific quality control and reporting requirements. Validation consists of determining the data quality and the extent to which the external analytical laboratories accurately and completely reported all sample and quality control results and satisfied all contract requirements. EIM contains an automatic Data Validation Module which performs automated data review (DVM ADR). DVM ADR is a tool to assist in the validation process. When DVM ADR is used in conjunction with manual examination of sample data packages, the combination of the two will meet and exceed the requirements of verification. N3B recognized an opportunity for process improvement, focusing on DVM ADR configuration and enhancements in EIM. Testing EIM's configuration provided proof of the DVM ADR's capabilities and flexibility to accurately perform routine data checks based on analytical methods and regulatory requirements. In addition, the DVM ADR module was improved through enhancements for all analytes, particularly upgrades for radiochemistry data. Extensive testing of the DVM ADR module occurred using EDDs from actual laboratory analyses on the EIM testing site. During this process, N3B manipulated EDD information to verify that the actual outcomes matched the expected outcomes. The results of this testing were shared with the database architects, and configuration improvements were identified to address these results. During this process, N3B identified that the radiochemical DVM ADR capabilities were underutilized, and so enhanced the DVM ADR functionality with respect to radioanalytical assessment. N3B environmental data uploads to Intellus on a daily basis from EIM, once the analytical data undergoes examination and verification. As such, it is important to have a high level of confidence in the quality and defensibility of the data. The process of manual examination, along with the DVM ADR, in conjunction with full validation of a percentage the data specified through the Data Quality Objectives greatly increases efficiency of data review and confidence level of the quality of the data, and gives the project managers, governmental offices, and the public expedited access to high-quality data. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Application of automated iterative target detection for standoff hyperspectral imaging

The utility of hyperspectral imaging (HSI) has been well established for a wide array of applications but has generated a need for automated screening of high volumes of large HSI cubes. We report two important automated algorithms for more efficient standoff processing: atmospheric correction and target detection. The atmospheric correction method is based on a fast asymmetric least squares approach that is applied on a pixel-by-pixel basis. Here, the correction can be applied to entire images without manually identifying regions of interest and utilizes only in-scene information, no ancillary modeling of the atmosphere is required. An iterative target detection approach is also introduced which demonstrates faster speeds relative to moving window approaches. The target detection algorithm classifies each pixel as true target detections, near target detections, clutter, and no-calls. The algorithms were tested on forty images of twenty-two solid mineral targets placed at a 14-meter standoff distance allowing general observations on expected detection performance for a variety of minerals. In addition to identifying anomalous pixels, the inclusion of “no-calls” reduced the number of false detections significantly.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Unified Language Frontend for Physic-Informed AI/ML

Artificial intelligence and machine learning (AI/ML) are becoming important tools for scientific modeling and simulation as in several other fields such as image analysis and natural language processing. ML techniques can leverage the computing power available in modern systems and reduce the human effort needed to configure experiments, interpret and visualize results, draw conclusions from huge quantities of raw data, and build surrogates for physics based models. Domain scientists in fields like fluid dynamics, microelectronics and chemistry can automate many of their most difficult and repetitive tasks or improve the design times by use of the faster ML-surrogates. However, modern ML and traditional scientific highperformance computing (HPC) tend to use completely different software ecosystems. While ML frameworks like PyTorch and TensorFlow provide Python APIs, most HPC applications and libraries are written in C++. Direct interoperability between the two languages is possible but is tedious and error-prone. In this work, we show that a compiler-based approach can bridge the gap between ML frameworks and scientific software with less developer effort and better efficiency. We use the MLIR (multi-level intermediate representation) ecosystem to compile a pre-trained convolutional neural network (CNN) in PyTorch to freestanding C++ source code in the Kokkos programming model. Kokkos is a programming model widely used in HPC to write portable, shared-memory parallel code that can natively target a variety of CPU and GPU architectures. Our compiler-generated source code can be directly integrated into any Kokkosbased application with no dependencies on Python or cross-language interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Automated Process Planning for Embossing and Functionally Grading Materials via Site-Specific Control in Large-Format Metal-Based Additive Manufacturing

The potential for site-specific, process-parameter control is an attribute of additive manufacturing (AM) that makes it highly attractive as a manufacturing process. The research interest in the functionally grading material properties of numerous AM processes has been high for years. However, one of the issues that slows developmental progress in this area is process planning. It is not uncommon for manual programming methods and bespoke solutions to be utilized for site-specific control efforts. This article presents the development of slicing software that contains a fully automated process planning approach for enabling through-thickness, process-parameter control for a range of AM processes. The technique includes the use of parent and child geometries for controlling the locations of site-specific parameters, which are overlayed onto unmodified toolpaths, i.e., a vector-based planning approach is used in which additional information, such as melt pool size for large-scale metal AM processes, is assigned to the vectors. This technique has the potential for macro- and micro-structural modifications to printed objects. A proof-of-principle experiment is highlighted in which this technique was used to generate dynamic bead geometries that were deposited to induce a novel surface embossing effect, and additional software examples are presented that highlight software support for more complex objects.

36 MATERIALS SCIENCE↗