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At least 613 records · Page 34

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NASA NTRS2004

A Probabilistic Assessment of NASA Ultra-Efficient Engine Technologies for a Large Subsonic Transport

NASA's Ultra Efficient Engine Technology (UEET) program features advanced aeropropulsion technologies that include highly loaded turbomachinery, an advanced low-NOx combustor, high-temperature materials, intelligent propulsion controls, aspirated seal technology, and an advanced computational fluid dynamics (CFD) design tool to help reduce airplane drag. A probabilistic system assessment is performed to evaluate the impact of these technologies on aircraft fuel burn and NOx reductions. A 300-passenger aircraft, with two 396-kN thrust (85,000-pound) engines is chosen for the study. The results show that a large subsonic aircraft equipped with the UEET technologies has a very high probability of meeting the UEET Program goals for fuel-burn (or equivalent CO2) reduction (15% from the baseline) and LTO (landing and takeoff) NOx reductions (70% relative to the 1996 International Civil Aviation Organization rule). These results are used to provide guidance for developing a robust UEET technology portfolio, and to prioritize the most promising technologies required to achieve UEET program goals for the fuel-burn and NOx reductions.

Tong, Michael T.↗

DOE OSTI2024

Composable optimization and control toolkit for scientific applications

Applications of Artificial Intelligence (AI) and Machine Learning (ML) can improve the computational efficiency and scientific research output. In order to improve interoperability and reuse of AI/ML software, a composable approach is required. This talk presents a composable approach for scientific workflow development that allows seamless integration of various modules developed by independent researchers. These practices will reduce redundant software development by allowing re-use of workflow modules across projects, teams, departments and facilities. We will present three use cases that follow the composable approach namely, Scientific Optimization and Control Toolkit (SOCT), SciDAC QuantOm workflow, and JLab Nuclear Physics experimental workflows. This talk will dive deeper into SOCT and present the details of the composable code development for optimization and control algorithms using reinforcement learning.

Rajput, Kishansingh↗

DOE OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗

DOE OSTI2025

From Data to Discovery: AI's Transformative Role in Thin Film Research

The advancement of thin film technologies is pivotal for progress in numerous fields, including energy, electronics, and quantum computing. However, the traditional trial-and-error approach to materials discovery is inherently slow and inefficient. This presentation will showcase how artificial intelligence (AI) is transforming thin film research by enabling a data-driven paradigm shift. We will highlight our past successes in applying AI to understand radiation damage in thin film oxides, demonstrating how graph analytics can unravel complex material behavior. Additionally, we will provide insights into our current work at the National Renewable Energy Laboratory, where we are leading the charge in autonomous materials science. Backed by a $14M investment in our characterization facility, we are developing AI-guided workflows that seamlessly integrate experimentation and AI-guided decision-making. By harnessing the power of AI, we aim to accelerate the discovery and design of high-performance thin films, propelling innovation across a multitude of industries.

36 MATERIALS SCIENCE↗

NASA NTRS1993

The Application of Integrated Knowledge-based Systems for the Biomedical Risk Assessment Intelligent Network (BRAIN)

One of NASA's goals for long duration space flight is to maintain acceptable levels of crew health, safety, and performance. One way of meeting this goal is through the Biomedical Risk Assessment Intelligent Network (BRAIN), an integrated network of both human and computer elements. The BRAIN will function as an advisor to flight surgeons by assessing the risk of in-flight biomedical problems and recommending appropriate countermeasures. This paper describes the joint effort among various NASA elements to develop BRAIN and an Infectious Disease Risk Assessment (IDRA) prototype. The implementation of this effort addresses the technological aspects of the following: (1) knowledge acquisition; (2) integration of IDRA components; (3) use of expert systems to automate the biomedical prediction process; (4) development of a user-friendly interface; and (5) integration of the IDRA prototype and Exercise Countermeasures Intelligent System (ExerCISys). Because the C Language, CLIPS (the C Language Integrated Production System), and the X-Window System were portable and easily integrated, they were chosen as the tools for the initial IDRA prototype. The feasibility was tested by developing an IDRA prototype that predicts the individual risk of influenza. The application of knowledge-based systems to risk assessment is of great market value to the medical technology industry.

Loftin, Karin C.↗

DOE OSTI2024

In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back

Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the increasing computational cost with the size of the molecular system. In response, there has been a surge of interest in leveraging artificial intelligence (AI) and machine learning (ML) techniques to in silico experiments. Integrating AI and ML into computational chemistry increases the scalability and speed of the exploration of chemical space. However, challenges remain, particularly regarding the reproducibility and transferability of ML models. This review highlights the evolution of ML in learning from, complementing, or replacing traditional computational chemistry for energy and property predictions. Starting from models trained entirely on numerical data, a journey set forth toward the ideal model incorporating or learning the physical laws of quantum mechanics. This paper also reviews existing computational methods and ML models and their intertwining, outlines a roadmap for future research, and identifies areas for improvement and innovation. Ultimately, the goal is to develop AI architectures capable of predicting accurate and transferable solutions to the Schrödinger equation, thereby revolutionizing in silico experiments within chemistry and materials science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1969

Applications of artificial intelligence for chemical inference. III

Aliphatic ethers low resolution mass spectra interpretation using computer program heuristic DENDRAL

Buchanan, B. G.↗

NASA NTRS1996

Introduction to Quantum Intelligence

An impact of ideas associated with the concept of a hypothetical quantum computer upon classical computing is analyzed. Two fundamental properties of quantum computing: direct simulations of probabilities, and influence between different branches of probabilistic scenarios, as well as their classical versions, are discussed.

classical probabilities probabilities Turing machi↗

NASA NTRS2018

C++ Resource Intelligent Compilation for GPU Enabled Applications

We are nearing the limits of Moore's Law with current computing technology. As industries push for more performance from smaller systems, alternate methods of computation such as Graphics Processing Units (GPUs) should be considered. Many of these systems utilize the Compute Unified Device Architecture (CUDA) to give programmers access to individual compute elements of the GPU for general purpose computing tasks. Direct access to the GPU's parallel multi-core architecture enables highly efficient computation and can drastically reduce the time required for complex algorithms or data analysis. Of course not all systems have a CUDA-enabled device to leverage, and so applications must consider optional support for users with these devices. Resource Intelligent Compilation (RIC) addresses this situation by enabling GPU-based acceleration of existing applications without affecting users without GPUs. Resource Intelligent Compilation (RIC) creates C/C++ modules that can be compiled to create a standard CPU version or GPU accelerated version of a program, depending on hardware availability. This is accomplished through a toolbox of programming strategies based on features of the CUDA API. Using this toolbox, existing applications can be modified with ease to support GPU acceleration, and new applications can be generated with just a few simple modifications. All of this culminates in an accelerated application for users with the appropriate hardware, with no performance impact to standard systems. This memorandum presents all the important features involved in supporting and implementing RIC and an example of using RIC to accelerate an existing mathematical model, without removing support for standard users. Through this memorandum, NASA engineers can acquire a set of guidelines to follow for RIC-compliant development, seamlessly accelerating C/C++ applications.

GPU↗

NASA NTRS1971

An application of artificial intelligence to the interpretation of mass spectra.

Description of the DENDRAL (Dendritic Algorithm) project, the objectives of which were to base the computer program on an alogorithm that generates an exhaustive, nonredundant list of all the structural isomers of a given chemical composition, and to devise a computer program that would perform an organic structure determination, given a molecular formula and a mass spectrum. This program is called 'Heuristic DENDRAL' and it operates by using the known structure/spectrum correlations to constrain the DENDRAL isomer generator to produce a single isomer for that composition. The collaboration of chemists and computer scientists has produced a tool of some practical utility from the chemical viewpoint, and an interesting program from the viewpoint of artificial intelligence.

Buchanan, B. G.↗

DOE OSTI2024

US Department of Energy, Office of Science, High-Performance Computing Facility: 2023 Operational Assessment Oak Ridge Leadership Computing Facility

The Oak Ridge Leadership Computing Facility (OLCF) was established to accelerate scientific discovery by providing world-leading computational performance and advanced data infrastructure. As a US Department of Energy (DOE) Office of Science user facility, the OLCF has managed the successful deployment and operation of a succession of leadership-class resources dedicated to open science. In addition to these resources, the OLCF staff continually strive to develop innovative processes and technologies, improve security, and empower users through effective allocation management and comprehensive user support and training. These efforts support the advancement of science by the OLCF users and benefit high-performance computing (HPC) facilities around the world. In calendar year (CY) 2023, the OLCF supported 1,676 users and 598 projects and exceeded all targets for user satisfaction. The facility received an average satisfaction score of 4.52 out of 5 on the annual user survey, and 94% of respondents reported a high satisfaction rate with the OLCF overall. Of the 3,619 user tickets submitted in CY 2023, OLCF staff resolved 97% within 3 business days. The facility opened Frontier to full scientific operations this year. Two projects conducted on Frontier received the Association for Computing Machinery (ACM) Gordon Bell Prize and the Gordon Bell Special Prize for Climate Modeling, and a third earned a nomination as a Gordon Bell Prize finalist. The facility’s previous flagship machine, Summit, gained new life and was extended through 2024 in part to help provide resources to the Integrated Research Infrastructure (IRI) projects and the National Artificial Intelligence Research Resource (NAIRR) pilot program. The facility instantiated an Advanced Computing Ecosystem testbed in part to support IRI workflows. OLCF made interactivity easier and more accessible to users than ever through tools like Jupyter notebooks and workflows.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1991

Guidance for human interface with artificial intelligence systems

The beginning of a research effort to collect and integrate existing research findings about how to combine computer power and people is discussed, including problems and pitfalls as well as desirable features. The goal of the research is to develop guidance for the design of human interfaces with intelligent systems. Fault management tasks in NASA domains are the focus of the investigation. Research is being conducted to support the development of guidance for designers that will enable them to make human interface considerations into account during the creation of intelligent systems.

Potter, Scott S.↗

NASA NTRS2018

Introduction to NASA Goddard Workshop on Artificial Intelligence

Artificial Intelligence (AI) is a collection of advanced technologies that allows machines to think and act, both humanly and rationally, through sensing, comprehending, acting and learning. AI's foundations lie at the intersection of several traditional fields Philosophy, Mathematics, Economics, Neuroscience, Psychology and Computer Science. Although the inception of AI started in the 1950's, it has recently made a strong comeback in all aspects of society and all over the world; this is mainly due to the timely combination of increased data volumes, advanced and mature algorithms, and improvements in computing power and storage. Current AI applications include big data analytics, robotics, intelligent sensing, assisted decision making, and speech recognition just to name a few.This workshop will be investigating how AI technologies can be adapted or developed to address the following challenges: Discover events of interest and correlations in large amounts of science data; improve the outcomes of science modeling and data assimilation using improved data processing, integration, and analysis. Design advisors for mission planning and operations, including anomaly detection and spacecraft health monitoring. Develop tools for engineering support, including advanced manufacturing, orbit determination, new component design and system engineering. Customize intelligent user interfaces, including visual analytics and natural language processing.

Le Moigne, Jacqueline↗

NASA NTRS2018

Overview of Artificial Intelligence (AI) at NASA Goddard

Le Moigne, Jacqueline↗

NASA NTRS1989

Knowledge-based control of an adaptive interface

The analysis, development strategy, and preliminary design for an intelligent, adaptive interface is reported. The design philosophy couples knowledge-based system technology with standard human factors approaches to interface development for computer workstations. An expert system has been designed to drive the interface for application software. The intelligent interface will be linked to application packages, one at a time, that are planned for multiple-application workstations aboard Space Station Freedom. Current requirements call for most Space Station activities to be conducted at the workstation consoles. One set of activities will consist of standard data management services (DMS). DMS software includes text processing, spreadsheets, data base management, etc. Text processing was selected for the first intelligent interface prototype because text-processing software can be developed initially as fully functional but limited with a small set of commands. The program's complexity then can be increased incrementally. The intelligent interface includes the operator's behavior and three types of instructions to the underlying application software are included in the rule base. A conventional expert-system inference engine searches the data base for antecedents to rules and sends the consequents of fired rules as commands to the underlying software. Plans for putting the expert system on top of a second application, a database management system, will be carried out following behavioral research on the first application. The intelligent interface design is suitable for use with ground-based workstations now common in government, industrial, and educational organizations.

Lachman, Roy↗

NASA NTRS1992

An intelligent control and virtual display system for evolutionary space station workstation design

Research and development of the Advanced Display and Computer Augmented Control System (ADCACS) for the space station Body-Ported Cupola Virtual Workstation (BP/VCWS) were pursued. The potential applications were explored of body ported virtual display and intelligent control technology for the human-system interfacing applications is space station environment. The new system is designed to enable crew members to control and monitor a variety of space operations with greater flexibility and efficiency than existing fixed consoles. The technologies being studied include helmet mounted virtual displays, voice and special command input devices, and microprocessor based intelligent controllers. Several research topics, such as human factors, decision support expert systems, and wide field of view, color displays are being addressed. The study showed the significant advantages of this uniquely integrated display and control system, and its feasibility for human-system interfacing applications in the space station command and control environment.

Feng, Xin↗

NASA NTRS2000

The Biological Relevance of Artificial Life: Lessons from Artificial Intelligence

There is no fundamental reason why A-life couldn't simply be a branch of computer science that deals with algorithms that are inspired by, or emulate biological phenomena. However, if these are the limits we place on this field, we miss the opportunity to help advance Theoretical Biology and to contribute to a deeper understanding of the nature of life. The history of Artificial Intelligence provides a good example, in that early interest in the nature of cognition quickly was lost to the process of building tools, such as "expert systems" that, were certainly useful, but provided little insight in the nature of cognition. Based on this lesson, I will discuss criteria for increasing the biological relevance of A-life and the probability that this field may provide a theoretical foundation for Biology.

Colombano, Silvano↗

NASA NTRS1994

POINTER: Portable Intelligent Trainer for External Robotics

Intelligent tutoring systems (ITS's) play an increasing role in training and education of people with different levels of skill and knowledge. As compared to conventional computer based training (CBT) an ITS provides more tailored instruction by trying to mimic the teaching behavior of a human instructor as much as possible and is therefore much more flexible. This paper starts with an introduction to ITS's, followed by the description of an ITS for training of an (astronaut) operator in monitoring and controlling robotic arm procedures. The robotic arm will be used for exchange of equipment between a space station and a space plane involving critical and accurate movements of the robotic arm. The ITS for this application, called Pointer, is developed by TNO Physics and Electronics Laboratory and is based upon an existing ITS that includes procedural training. Pointer has been developed on a workstation whereas the target platform was a portable computer. Therefore, a lot of attention had to be paid to scaling effects and keeping up with user friendliness of the much smaller user interface. Although the learning domain was the control of a robotic arm, it is clear that use of intelligent training technologies on a portable computer has many other applications (payload operations, operation control rooms, etc.). Training can occur at any time and place in an attractive and cost effective way.

Kuiper, Hilbert↗