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DOE OSTI2025

Machine Learning in the Context of Laser-Induced Breakdown Spectroscopy

The integration of machine learning (ML) with Laser-Induced Breakdown Spectroscopy (LIBS) has revolutionized the analytical capabilities of LIBS. The combi-nation of both methods enables more accurate and efficient data analysis. While LIBS itself is a powerful technique for elemental analysis, the vast amount of spectral data it generates can be hard to interpret. Machine learning addresses these challenges by leveraging algorithms that can learn from data, identify patterns, and make predictions without explicit programming for the interpretation of each specific task. In LIBS application, ML techniques are used to enhance various analytical processes. For example, ML algorithms can classify materials based on their spectral fingerprints, predict the concentration of elements in a sample, and identify underlying patterns within complex datasets. Here, this application improves the precision of LIBS analyses while significantly reducing the time required for data processing and interpretation. In this chapter, the fundamental concepts of ML will be discussed first. Following this, the process of data splitting and the importance of feature selection will be examined. Several machine learning methods will then be closely examined, exploring how each can benefit LIBS analysis and highlighting their respective advantages and shortcomings. This structured approach will provide a comprehensive understanding of the integration of ML in the context of LIBS analysis.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Biolink Model: A universal schema for knowledge graphs in clinical, biomedical, and translational science

Abstract Within clinical, biomedical, and translational science, an increasing number of projects are adopting graphs for knowledge representation. Graph‐based data models elucidate the interconnectedness among core biomedical concepts, enable data structures to be easily updated, and support intuitive queries, visualizations, and inference algorithms. However, knowledge discovery across these “knowledge graphs” (KGs) has remained difficult. Data set heterogeneity and complexity; the proliferation of ad hoc data formats; poor compliance with guidelines on findability, accessibility, interoperability, and reusability; and, in particular, the lack of a universally accepted, open‐access model for standardization across biomedical KGs has left the task of reconciling data sources to downstream consumers. Biolink Model is an open‐source data model that can be used to formalize the relationships between data structures in translational science. It incorporates object‐oriented classification and graph‐oriented features. The core of the model is a set of hierarchical, interconnected classes (or categories) and relationships between them (or predicates) representing biomedical entities such as gene, disease, chemical, anatomic structure, and phenotype. The model provides class and edge attributes and associations that guide how entities should relate to one another. Here, we highlight the need for a standardized data model for KGs, describe Biolink Model, and compare it with other models. We demonstrate the utility of Biolink Model in various initiatives, including the Biomedical Data Translator Consortium and the Monarch Initiative, and show how it has supported easier integration and interoperability of biomedical KGs, bringing together knowledge from multiple sources and helping to realize the goals of translational science.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

iDDS: intelligent distributed dispatch and scheduling for workflow orchestration

The intelligent distributed dispatch and scheduling (iDDS) service is a versatile workflow orchestration system designed for large-scale, distributed scientific computing. iDDS extends traditional workload and data management by integrating data-aware execution, conditional logic, and programmable workflows, enabling automation of complex and dynamic processing pipelines. Originally developed for the ATLAS experiment at the large hadron collider, iDDS has evolved into an experiment-agnostic platform that supports both template-driven workflows and a Function-as-a-Task model for Python-based orchestration. This paper presents the architecture and core components of iDDS, highlighting its scalability, modular message-driven design, and integration with systems such as PanDA and Rucio. We demonstrate its versatility through real-world use cases: fine-grained tape resource optimization for ATLAS, orchestration of large Directed Acyclic Graph (DAG) workflows for the Rubin Observatory, distributed hyperparameter optimization for machine learning applications, active learning for physics analyses, and AI-assisted detector design at the electron–ion collider. By unifying workload scheduling, data movement, and adaptive decision-making, iDDS reduces operational overhead and enables reproducible, high-throughput workflows across heterogeneous infrastructures. We conclude with current challenges and future directions, including interactive, cloud-native, and serverless workflow support.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

ExaTN

A challenging scientific problem that will benefit from exascale computing is predictive simulation of two- and three-dimensional quantum many-body Hamiltonians in condensed matter physics, together with the related strong entanglement problems in quantum chemistry and quantum computing. Efficient numerical simulations will require new insights into wavefunction compression algorithms that scale on extremely heterogeneous HPC architectures. To address this need, we propose to develop a scalable math library of parallel multi-linear algebraic numerical primitives for hierarchical tensor compression. Our library will subsequently be used for building an efficient, performance-portable HPC framework for simulating strongly correlated quantum systems. In particular, our will will be the first to deliver a massively parallel implementation of the multiscale entanglement renormalization ansatz (MERA), a hierarchical tensor decomposition quantum scheme capable of expressing local expectation values of strongly entangled higher-dimensional quantum systems efficiently. To address the extreme complexity and high computational cost of such schemes, we will automate their parallel implementation by delivering an integrated software framework, ExaTN (Exascale Tensor Networks), that will process hierarchical tensor representations on exascale HPC systems via an asymchronous task-based programming model. As a specific application, our framework will provide scientists with a capability of simulating strongly entangled quantum systems, thus positioning ORNL as a strategic leader in modeling of strongly correlated materials.

McCaskey, AlexanderJ↗

DOE OSTI2023

Manufacturing Demonstration Facility: Development and Evaluation of Hybrid Manufacturing Toolpaths

The integration of additive manufacturing (AM) capabilities on Computer Numerical Control (CNC) systems allows for the expansion of additive manufacturing to a wide range of part and tool repair operations. This multi-tasking integration, termed hybrid manufacturing, has been researched by others in the past, and Autodesk has been critical in developing process planning and toolpath algorithms for hybrid systems. Objectives and Tasks: Hybrid manufacturing systems enable both additive and subtractive capabilities in a single manufacturing workcell. These systems have the potential to impact a variety of industries, including the tool and die industry due to their repair, refurbishment, and complex geometry manufacturing capabilities. While there has been significant development of toolpath planning for both subtractive and additive processes independently, there has been little, if any, development of hybrid toolpath planning to integrate both processes during the manufacturing design and toolpath generation stage of a product’s lifecycle. Furthermore, additive toolpath planning has been limited to planar manufacturing, but this limitation could be overcome as hybrid CNC machines have multi-axis control. The objectives of this research include: - Development and demonstration of independent three-, four-, and five-axis toolpath generation algorithms for both additive and subtractive processes, and - Development, demonstration, and integration of three-, four-, and five-axis hybrid process planning and toolpath generation algorithms for hybrid additive and subtractive processes. The team will leverage the widely used Autodesk Fusion 360 product design and manufacturing (CAD/CAM) platform to achieve these objectives. Autodesk will provide the expertise in CAD tools, as well as access to their new CAD/CAM manufacturing tools (3-, 4-, and 5-axis milling, additive toolpath generation). ORNL will provide expertise in additive manufacturing toolpath generation, process planning, and manufacturing validation. By the end of the program, the team will have developed and validated multi-axis milling, additive manufacturing, and hybrid manufacturing on an industrial hybrid CNC system (Mazak 500-VC).

42 ENGINEERING↗

NASA NTRS1989

Use of artificial intelligence in supervisory control

Viewgraphs describing the design and testing of an intelligent decision support system called OFMspert are presented. In this expert system, knowledge about the human operator is represented through an operator/system model referred to as the OFM (Operator Function Model). OFMspert uses the blackboard model of problem solving to maintain a dynamic representation of operator goals, plans, tasks, and actions given previous operator actions and current system state. Results of an experiment to assess OFMspert's intent inferencing capability are outlined. Finally, the overall design philosophy for an intelligent tutoring system (OFMTutor) for operators of complex dynamic systems is summarized.

Cohen, Aaron↗

NASA NTRS1993

Investigation of high-alpha lateral-directional control power requirements for high-performance aircraft

Designers of the next-generation fighter and attack airplanes are faced with the requirements of good high angle-of-attack maneuverability as well as efficient high speed cruise capability with low radar cross section (RCS) characteristics. As a result, they are challenged with the task of making critical design trades to achieve the desired levels of maneuverability and performance. This task has highlighted the need for comprehensive, flight-validated lateral-directional control power design guidelines for high angles of attack. A joint NASA/U.S. Navy study has been initiated to address this need and to investigate the complex flight dynamics characteristics and controls requirements for high angle-of-attack lateral-directional maneuvering. A multi-year research program is underway which includes groundbased piloted simulation and flight validation. This paper will give a status update of this program that will include a program overview, description of test methodology and preliminary results.

Foster, John V.↗

NASA NTRS1994

Understanding the determinants of problem-solving behavior in a complex environment

It is often argued that problem-solving behavior in a complex environment is determined as much by the features of the environment as by the goals of the problem solver. This article explores a technique to determine the extent to which measured features of a complex environment influence problem-solving behavior observed within that environment. In this study, the technique is used to determine how complex flight deck and air traffic control environment influences the strategies used by airline pilots when controlling the flight path of a modern jetliner. Data collected aboard 16 commercial flights are used to measure selected features of the task environment. A record of the pilots' problem-solving behavior is analyzed to determine to what extent behavior is adapted to the environmental features that were measured. The results suggest that the measured features of the environment account for as much as half of the variability in the pilots' problem-solving behavior and provide estimates on the probable effects of each environmental feature.

Casner, Stephen A.↗

NASA NTRS1990

A dynamic satellite simulation testbed based on CLIPS and CLIPS-derived tools

We were motivated to define and build a sophisticated satellite simulation capability for the evaluation at a satellite operations automated environment called IntelliSTAR. This architecture, and associated prototype, addresses the entire spacecraft operations cycle including planning, scheduling, task execution, and analysis. It is aimed at increasing the autonomous capability of current and future spacecraft. It utilizes advanced software techniques to address incomplete and conflicting data for making decisions. It also encompasses critical response time requirements, complex relationships among multiple systems, and dynamically changing objectives. Given the extreme scope of activities that are targeted, a sophisticated, flexible, and dynamic simulation environment was required to drive this prototype. In particular the derived requirements for evaluating the IntelliSTAR prototype include realistic and dynamic environment, easily reconfigurable, and multiple levels of fidelity.

Gathmann, Thomas P.↗

NASA NTRS2002

Maximally Expressive Task Modeling

Planning and scheduling systems organize "tasks" into a timeline or schedule. The tasks are defined within the scheduling system in logical containers called models. The dictionary might define a model of this type as "a system of things and relations satisfying a set of rules that, when applied to the things and relations, produce certainty about the tasks that are being modeled." One challenging domain for a planning and scheduling system is the operation of on-board experiment activities for the Space Station. The equipment used in these experiments is some of the most complex hardware ever developed by mankind, the information sought by these experiments is at the cutting edge of scientific endeavor, and the procedures for executing the experiments are intricate and exacting. Scheduling is made more difficult by a scarcity of space station resources. The models to be fed into the scheduler must describe both the complexity of the experiments and procedures (to ensure a valid schedule) and the flexibilities of the procedures and the equipment (to effectively utilize available resources). Clearly, scheduling space station experiment operations calls for a "maximally expressive" modeling schema. Modeling even the simplest of activities cannot be automated; no sensor can be attached to a piece of equipment that can discern how to use that piece of equipment; no camera can quantify how to operate a piece of equipment. Modeling is a human enterprise-both an art and a science. The modeling schema should allow the models to flow from the keyboard of the user as easily as works of literature flowed from the pen of Shakespeare. The Ground Systems Department at the Marshall Space Flight Center has embarked on an effort to develop a new scheduling engine that is highlighted by a maximally expressive modeling schema. This schema, presented in this paper, is a synergy of technological advances and domain-specific innovations.

Japp, John↗

NASA NTRS1993

Investigation of High-alpha Lateral-directional Control Power Requirements for High-performance Aircraft

Designers of the next-generation fighter and attack airplanes are faced with the requirements of good high-angle-of-attack maneuverability as well as efficient high speed cruise capability with low radar cross section (RCS) characteristics. As a result, they are challenged with the task of making critical design trades to achieve the desired levels of maneuverability and performance. This task has highlighted the need for comprehensive, flight-validated lateral-directional control power design guidelines for high angles of attack. A joint NASA/U.S. Navy study has been initiated to address this need and to investigate the complex flight dynamics characteristics and controls requirements for high-angle-of-attack lateral-directional maneuvering. A multi-year research program is underway which includes ground-based piloted simulation and flight validation. This paper will give a status update of this program that will include a program overview, description of test methodology and preliminary results.

Foster, John V.↗

NASA NTRS2003

Software for Managing Parametric Studies

The Information Power Grid Virtual Laboratory (ILab) is a Practical Extraction and Reporting Language (PERL) graphical-user-interface computer program that generates shell scripts to facilitate parametric studies performed on the Grid. (The Grid denotes a worldwide network of supercomputers used for scientific and engineering computations involving data sets too large to fit on desktop computers.) Heretofore, parametric studies on the Grid have been impeded by the need to create control language scripts and edit input data files painstaking tasks that are necessary for managing multiple jobs on multiple computers. ILab reflects an object-oriented approach to automation of these tasks: All data and operations are organized into packages in order to accelerate development and debugging. A container or document object in ILab, called an experiment, contains all the information (data and file paths) necessary to define a complex series of repeated, sequenced, and/or branching processes. For convenience and to enable reuse, this object is serialized to and from disk storage. At run time, the current ILab experiment is used to generate required input files and shell scripts, create directories, copy data files, and then both initiate and monitor the execution of all computational processes.

Yarrow, Maurice↗

NASA NTRSDate not supplied

Transcribing Air Traffic Control System Command Center Planning Telecons Using Cloud-Based Automatic Speech Recognition

This paper addresses the challenge of using Automatic Speech Recognition (ASR) technology to transcribe regular teleconferences that happen between FAA Air Traffic Control System Command Center (ATCSCC) planners, stakeholders and air users. These planning teleconferences (aka telecons or planning webinars) are an integral part of managing air traffic in the U.S. National Airspace System (NAS). In particular, the meetings facilitate the creation and modification of various traffic management initiatives (TMIs), that are used to regulate the flow of air traffic. This is typically a human intensive process, requiring specialists to listen to the entire meeting audio (10-20 minutes duration) and inferring the state of the NAS (e.g., weather phenomenon) that was discussed. It would be advantageous to have digital transcripts of the audio and have useful information (e.g., related to TMIs) automatically extracted from the transcripts. In this regard, we are exploring the adoption of state-of-the-art speech to text and Natural Language Processing (NLP) tools that will achieve our objective of digitizing the webinar audio. Unfortunately, the highly technical phraseology present in the audio and limited data availability for model building make ASR difficult. To overcome this challenge, we have taken the critical first step in creating a human transcription dataset from ~20 hours of speech in the ATCSCC audio with the help of subject matter experts. A novelty of our work is the creation of a ground truth transcription dataset for ATCSCC teleconference webinars, which is particularly important for Aviation domain-specific NLP tasks. Using Microsoft Speech Studio, a cloud-based ASR platform, we have fine-tuned the English pre-trained ASR models (available in speech studio) and achieved an average word error rate (WER) of 6.81%. The baseline ASR also provides a digital version of each planning webinar, making it accessible and text-searchable for future references. Additionally, the transcriptions can serve as a bridge between raw audio data and a range of text-based NLP tasks, such as named entity recognition (NER) and intent classification, potentially enhancing the digital footprint of the webinars and other connected data sources. Our work has several potential applications. Firstly, the transcriptions can be analyzed to understand the complex decision process of creating, implementing and modifying TMIs and may also contribute to TMI prediction services. Secondly, our dataset and model can be used to develop more accurate ASR systems for aviation-specific language, which can bring about digital communication in the aviation industry (and aid current “voice only” communications, which are inherently error-prone). Lastly, the transcriptions themselves can be used as a valuable resource for training other NLP models.

Stephen S. B. Clarke↗

NASA NTRSDate not supplied

The Troupe System: an Autonomous Multi-Agent Rover Swarm

Autonomous cooperative robotic systems are the future of space exploration. The complexity of such systems makes their development, verification and assurance challenging. The Robust Software Engineering group at NASA Ames has developed the Troupe project that aims to explore the design and development of a swarm of autonomous rovers tasked to perform autonomous exploration and mapping of an unknown terrain. In this paper, we showcase the system design, and accompanying verification and validation tools integrated in the Troupe system development life-cycle.

TROUPE↗

DOE OSTI2025

SparcleQC: Automated Input File Creation for QM/MM Studies of Protein:Ligand Complexes

SparcleQC is a Python package that, given a protein:ligand complex in the Protein Data Bank (PDB) file format, can create quantum mechanics/molecular mechanics (QM/MM)-like input files for the electronic structure theory packages PSI4, QChem, and NWChem. The resulting input files include quantum mechanical representations of the ligand and a small section of the protein, surrounded by point charges that represent the rest of the protein. Creation of these QM/MM input files includes cutting and capping the QM subregion, obtaining point charges for the protein, and adjusting charges at the QM/MM boundary; and each of these tasks are automated by the software. In this article, we describe the details of SparcleQC’s procedure, show examples of the Python API, and explain additional features that are helpful in protein:ligand interaction studies. Finally, we show that SparcleQC enables automated preparation of input files for QM/MM calculations, which can return can return accurate interaction energies in minutes, while a fully quantum mechanical computation on the protein:ligand complex could take days, if it is even possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Designing Flight-Deck Procedures

A complex human-machine system consists of more than merely one or more human operators and a collection of hardware components. In order to operate a complex system successfully, the human-machine system must be supported by an organizational infrastructure of operating concepts, rules, guidelines, and documents. The coherency of such operating concepts, in terms of consistency and logic, is vitally important for the efficiency and safety of any complex system. In high-risk endeavors such as aircraft operations, space flight, nuclear power production, manufacturing process control, and military operations, it is essential that such support be flawless, as the price of operational error can be high. When operating rules are not adhered to, or the rules are inadequate for the task at hand, not only will the system's goals be thwarted, but there may also be tragic human and material consequences. To ensure safe and predictable operations, support to the operators, in this case flight crews, often comes in the form of standard operating procedures. These provide the crew with step-by-step guidance for carrying out their operations. Standard procedures do indeed promote uniformity, but they do so at the risk of reducing the role of human operators to a lower level. Management, however, must recognize the danger of over-procedurization, which fails to exploit one of the most valuable assets in the system, the intelligent operator who is "on the scene." The alert system designer and operations manager recognize that there cannot be a procedure for everything, and the time will come in which the operators of a complex system will face a situation for which there is no written procedure. Procedures, whether executed by humans or machines, have their place, but so does human cognition.

Degani, Asaf↗

NASA NTRS2004

Performance Effects of Display Incogruity in a Digital and Analog Clock Reading Task

In an era of increasing automation, it is important to design displays and input devices that minimize human error. In this context, information concerning the human response to the detection of incongruous information is important. Such incongruous information can be operationalized as unexpected (perhaps erroneous) information on which a decision by the human or operation by an automated system is based. In the aviation environment, decision making when faced with inadequate, incomplete, or incongruous information may occur in a failure scenario. An additional challenge facing the human operator in automated environments is maintaining alertness or vigilance. The vigilance issue is of particular concern as a factor that may interact with performance when faced with inadequate, incomplete, or incongruous information. From the literature on eye-scan behavior we know that the time spent looking at a particular display or indicator is a function of the type of information one is trying to discern from the display. For example, quick glances are all it takes for confirming that an indicator is in a normal position or range, whereas a continuous look of several seconds may be required for confirmation that a complex control input is having the desired effect. Important to consider is that while an extended look takes place, visual input from other sources may be missed. Much like an extended look, the interpretation of incongruous information may require extra time. The present experiment was designed to explore the performance consequences of a decision making task when incongruous information was presented. For this experiment a display incongruity was created on a subset of trials of a clock reading laboratory task. Display incongruity was made possible through presentation of 'impossible' times (e.g. 1:65 or 11:90). Subjects made 'same' 'different' decisions and keyboard responses to pairings of Analog-Analog (AA), Digital-Digital (DD), and Analog- Digital (AD), display combinations. For trials during which display incongruities were not presented, based on prior research comparing digital and analog clock displays, it would be expected that the Digital-Digital condition would result in the shortest response times and the Analog-Analog and Analog-Digital conditions would have longer response times. The performance consequence expected on trials with incongruous times would be very long response times.

J. Raymond Comstock, Jr.↗

DOE OSTI2024

HPC resources for CMS offline computing: An integration and scalability challenge for the Submission Infrastructure

The computing resource needs of LHC experiments are expected to continue growing significantly during the Run 3 and into the HL-LHC era. The landscape of available resources will also evolve, as High Performance Computing (HPC) and Cloud resources will provide a comparable, or even dominant, fraction of the total compute capacity. The future years present a challenge for the experiments’ resource provisioning models, both in terms of scalability and increasing complexity. The CMS Submission Infrastructure (SI) provisions computing resources for CMS workflows. This infrastructure is built on a set of federated HTCondor pools, currently aggregating 400k CPU cores distributed worldwide and supporting the simultaneous execution of over 200k computing tasks. Incorporating HPC resources into CMS computing represents firstly an integration challenge, as HPC centers are much more diverse compared to Grid sites. Secondly, evolving the present SI, dimensioned to harness the current CMS computing capacity, to reach the resource scales required for the HLLHC phase, while maintaining global flexibility and efficiency, will represent an additional challenge for the SI. To preventively address future potential scalability limits, the SI team regularly runs tests to explore the maximum reach of our infrastructure. In this note, the integration of HPC resources into CMS offline computing is summarized, the potential concerns for the SI derived from the increased scale of operations are described, and the most recent results of scalability test on the CMS SI are reported.

Pérez-Calero Yzquierdo, Antonio↗