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DOE OSTI2021

Probabilistic simulation of quantum circuits using a deep-learning architecture

The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our ability to emulate quantum circuits. Here we present an exact formulation of quantum dynamics via factorized generalized measurements which maps quantum states to probability distributions with the advantage that local unitary dynamics and quantum channels map to local quasistochastic matrices. This representation provides a general framework for using state-of-the-art probabilistic models in machine learning for the simulation of quantum many-body dynamics. Using this framework, we have developed a practical algorithm to simulate quantum circuits using an attention network based on a powerful neural network ansatz responsible for the most recent breakthroughs in natural language processing. We demonstrate our approach by simulating circuits that build Greenberger-Horne-Zeilinger and linear graph states of up to 60 qubits, as well as a variational quantum eigensolver circuit for preparing the ground state of the transverse field Ising model on several system sizes. Our methodology constitutes a modern machine learning approach to the simulation of quantum physics with applicability both to quantum circuits as well as other quantum many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRSDate not supplied

SelenITA: A dual-spacecraft lunar CubeSat mission to characterize the near-surface electromagnetic plasma environment

SelenITA is an international interdisciplinary mission consisting of two CubeSats that will provide the first multi-point measurement in a sustained low lunar orbit. This mission will advance the understanding of spatiotemporal differentiation of the electromagnetic space environment at the Moon in support of Artemis crew and the geosciences. The mission science objectives are to: (1) further constrain the origins of crustal magnetic fields and their applications; (2) determine the nature of plasma interactions with crustal magnetic fields; (3) characterize plasma waves and turbulence at the Moon; (4) characterize the lunar surface potential in all plasma environments; (5) constrain the composition, thermal state, and structure of the lunar upper mantle and crust; (6) characterize the ionizing radiation in lunar orbit; (7) determine the density of the dust exosphere as a function of latitude, longitude, and altitude, including the lunar polar space environment. The measurement requirements include: 3-component vector magnetic field, plasma distribution (flux, energy, density, temperature), energetic particles (protons, electrons, gamma rays), and dust. SelenITA builds on a rich history of electromagnetic plasma observations of the near lunar surface and space environment, and it answers high level science questions with state of the art instruments in a small package. PLAIN LANGUAGE ABSTRACT – SelenITA comes from the greek word for Moon, selene, with the addition of “ITA” as a reference to the Brazilian teammate, Instituto Tecnológico de Aeronáutica. In addition, in Portuguese "ita" is a prefix similar to "ite" in English, used in naming minerals, so Selenita could be seen as a lunar gemstone. In Spanish, “ita” is a diminutive suffix for “little” which is appropriate for this CubeSat mission which consists of twin 12U CubeSats in low lunar orbit. The primary science goal of the mission is to distinguish time varying features within the electromagnetic plasma environment near the surface of the Moon. The science objectives include investigating the origins of crustal magnetic fields, plasma interactions with these fields, plasma waves, surface potential, and interior properties. This mission is also interested in the radiation environment at the Moon and the amount of dust at the lunar poles. This is important because it helps us understand how future astronauts will live and work on the lunar surface and identify hazards.

space weather↗

NASA NTRSDate not supplied

SelenITA: A Dual-Spacecraft Lunar CubeSat Mission to Characterize the Near-Surface Electromagnetic Plasma Environment

space weather↗

DOE OSTI2023

Neural Architecture Search Benchmarks: Insights and Survey

Neural Architecture Search (NAS), a promising and fast-moving research field, aims to automate the architectural design of Deep Neural Networks (DNNs) to achieve better performance on the given task and dataset. NAS methods have been very successful in discovering efficient models for various Computer Vision, Natural Language Processing, etc. The major obstacles to the advancement of NAS techniques are the demand for large computation resources and fair evaluation of various search methods. The differences in training pipeline and setting make it challenging to compare the efficiency of two NAS algorithms. A large number of NAS Benchmarks to simulate the architecture evaluation in seconds have been released over the last few years to ease the computation burden of training neural networks and can aid in the unbiased assessment of different search methods. This paper provides an extensive review of several publicly available NAS Benchmarks in the literature. We provide technical details and a deeper understanding of each benchmark and point out future directions.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2002

Software Development for the Hobby-Eberly Telescope's Segment Alignment Maintenance System using LABView

The software development for an upgrade to the Hobby-Eberly Telescope (HET) was done in LABView. In order to improve the performance of the HET at the McDonald Observatory, a closed-loop system had to be implemented to keep the mirror segments aligned during periods of observation. The control system, called the Segment Alignment Maintenance System (SAMs), utilized inductive sensors to measure the relative motions of the mirror segments. Software was developed in LABView to tie the sensors, operator interface, and mirror-control motors together. Developing the software in LABView allowed the system to be flexible, understandable, and able to be modified by the end users. Since LABView is built using block diagrams, the software naturally followed the designed control system's block and flow diagrams, and individual software blocks could be easily verified. LABView's many built-in display routines allowed easy visualization of diagnostic and health-monitoring data during testing. Also, since LABView is a multi-platform software package, different programmers could develop the code remotely on various types of machines. LABView s ease of use facilitated rapid prototyping and field testing. There were some unanticipated difficulties in the software development, but the use of LABView as the software "language" for the development of SAMs contributed to the overall success of the project.

Hall, Drew P.↗

DOE OSTI2021

Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an end-to-end machine learning model that automatically generates descriptors that capture a complex representation of a material’s structure and chemistry. This approach builds on computational topology techniques (namely, persistent homology) and word embeddings from natural language processing. It automatically encapsulates geometric and chemical information directly from the material system. We demonstrate our approach on multiple nanoporous metal–organic framework datasets by predicting methane and carbon dioxide adsorption across different conditions. Our results show considerable improvement in both accuracy and transferability across targets compared to models constructed from the commonly-used, manually-curated features, consistently achieving an average 25–30% decrease in root-mean-squared-deviation and an average increase of 40–50% in R 2 scores. A key advantage of our approach is interpretability: Our model identifies the pores that correlate best to adsorption at different pressures, which contributes to understanding atomic-level structure–property relationships for materials design.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Tribal Revegetation Project Final Project Report: 92-Acre Area, Area 5 Radioactive Waste Management Complex, Nevada National Security Site, Nevada

Nuwu (Southern Paiute), Newe (Western Shoshone), and Nuumu (Owens Valley Paiute) are linguistically related, Numic-speaking peoples who are part of the broader Uto-Aztecan language group. Numic peoples view the land as a holistic, living, sentient being with feelings and purpose. The land is personified with human characteristics and it needs to be experienced to be understood through “learning by doing.” Numic peoples do not support ground disturbing activities within their ancestral lands, including activities tied to the storage of low-level radioactive waste or classified materials on the NNSS, which they view as culturally inappropriate. These deep-rooted ancestral connections are the impetus for reinforcing Numic responsibility for healing disturbed areas by integrating respect and patience with consistent Tribal interaction. Tribal Ecological Knowledge (TEK) is the science of describing Tribal approaches for understanding natural resources. Numic TEK is embedded in traditional teachings learned incrementally over time though experience and it evolves through lessons learned and responses to environmental changes over millennia. Therefore, TEK can broaden and enhance Western scientific knowledge associated with revegetation, especially in highly disturbed areas. The project blended TEK with Western scientific ecological methods to create a vegetative cover within test plots on the 92-Acre Area located at the Radioactive Waste Management Complex (RWMC) located in Area 5 on the Nevada National Security Site (NNSS). The vegetated test plots were systematically created for the Department of Energy (DOE) in tandem with the existing Federal Facilities Agreement and Consent Order (FFACO) with the Nevada Department of Environmental Protection (NDEP). Three previous contractor-lead attempts at revegetation, one targeting full cover revegetation and two targeting test plot revegetation, did not achieve the anticipated results at this location. When presented to the 16 American Indian Tribal nations and affiliated groups with cultural and historical ties to the NNSS, the group appointed a Tribal Revegetation Committee (TRC) that included six expert Tribal knowledge holders to collaborate with an ethnoecologist/cultural anthropologist and two biologists. Project design, planning, seed and outplant selection, spiritual land preparation, and methodology were guided by the TRC and an ethnoecologist/cultural anthropologist from Portland State University (PSU) and biologists from Desert Research Institute (DRI). Using TEK, the TRC recommended a specific seed mixture that contained nine native plant species and three species of outplants. The revegetation effort included preparing and planting thirty 10 m × 10 m (32.8 ft × 32.8 ft) seeded plots, twelve of which also included outplants; and eight 10 m × 100 m (32.8 ft × 328 ft) plots that only received outplants, all atop a waste cell cover. The TRC and the project team creatively adapted TEK with Western scientific methods so that the planned revegetation efforts could occur within the safety and security parameters of the RWMC. Test plots were subjected to one of five soil treatments with varying combinations of straw or mulch applications, soil amendment, and/or outplant planting and one of two watering treatments (watered or unwatered). Planting was divided into two events: one in the fall season and another during the subsequent spring season based on TEK and a corresponding recommendation from the TRC. Monitoring and spiritual management was conducted by the TRC to evaluate plant progress on a monthly basis (in conjunction with the biologist and anthropologist) during each respective growing season for a period of three years after planting. This approach allowed Tribal members the opportunity to conduct traditional blessings and other culturally appropriate activities to restore balance to the land in accordance with Tribal protocols. Following TEK-guided methods, successful plant establishment from seed stock and outplants was observed in many plots. Overall, plots planted in the spring, as recommended by the TRC, showed higher rates of outplant survival and native seedling emergence than those planted in the fall. This finding is significant because it is contrary to the original guidance and previous approaches provided for planting in this region. The TRC believes the frequent co-occurrence of native seedlings near surviving outplants indicates an important symbiotic relationship understood by Tribal communities and overlooked by others. Watered outplants displayed much higher survivability than unwatered plants, even after watering was reduced after the plants were established. Soil amendments and mulch created higher densities of native plants from seed. Many native seedlings showed significant delays in germination, which is considered a normal adaptation to desert climates. Some native plants did not germinate until the third growing year, whereas others germinated during the first growing year, which demonstrates the complexity of the desert environment. Evidence of native insects, reptiles, mammals, and birds, as well as native plants that were not part of the planted species, were noted and considered culturally significant. Despite the presence of non-native plants, native outplants continued to thrive and the incidence of native plant germination from seed increased over time. These successful revegetation results where previous efforts were unsuccessful reinforce the importance of integrating regionally appropriate, TEK-guided methodology with Western science to achieve positive results and the necessity of integrating Tribal involvement in all stages of the revegetation effort. Expanded approaches coupled with Tribal knowledge and tools from Western science addressed a complex problem tied to revegetating atop a low-level radioactive waste cell. The level of Tribal participation serves as a progressive model for building collaborative relationships and addressing ecological challenges on the NNSS.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Finch: Toxicity Dose Response Curve Prediction of Chemical Compounds and Mixtures

A paradigm shift in chemical risk assessment is emphasizing mixture testing over single compound analysis, eliminating animal testing, and adopting advanced modeling approaches to understand mixture activity profiles. However, existing computational models largely focus on single chemicals, with few effective solutions for modeling complex mixtures that account for synergistic or antagonistic effects and multiple Modes of Action (MoA). Conventional methods like concentration addition (CA) and independent action (IA) are insufficient for this task as they are designed for simplistic interactions and struggle to account for the dynamic and multifaceted nature of chemical mixtures, such as overlapping MoA and non-linear interactions. Finch offers a novel approach utilizing deep learning (DL) embeddings and multi-task quantitative structure-activity relationship (QSAR) models to improve chemical exposure prediction. By leveraging molecular descriptors, physiochemical properties, and large language model (LLM) embeddings from SMILES inputs, Finch preserves critical information in a latent space thereby enhancing predictive accuracy. The multi-task learning aspect of Finch is highly advantageous, as it simultaneously optimizes multiple loss functions, leveraging all available data across tasks to develop generalized representations that effectively capture complex ingredient interactions within mixtures.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2025

Navigating Team Dynamics: Automated Detection of Micro-Behaviors Between Team Members Through Longitudinal Interaction Data

The success in future long term space exploration missions will depend on the cooperation, coordination, and mutual understanding among the crew members. Micro-behaviors are momentary, subtle linguistic and paralinguistic indicators of thinking and feeling toward another member of the team (Cortina et al., 2001; Smith & Griffiths, 2022) that can significantly impact team dynamics and influence the overall team performance (Paromita & Chaspari, 2024). Due to their interactive nature, micro-behaviors have a sender (i.e., the team member expressing the micro-behavior) and a target (the team member impacted by the micro-behavior). Detection of these behaviors can assist in avoiding possible conflict among crew members and promoting the overall team success. Our prior research focused on an initial proof of concept of machine learning (ML) models and natural language processing (NLP) techniques that were used for automatically detect micro-behaviors among crew members of the US National Aeronautics and Space Administration’s (NASA) Human Exploration Research Analog (HERA) Campaigns 4 and 5 missions (Paromita et al., 2023). Results underscored the importance of incorporating contextual information in the ML models in the form of sentiment analysis, type of task, and dyadic interaction among team members. Here, we expand the scope of our prior work in two ways. First, we assess ML/NLP methods on new behavioral annotations coded using an adapted version of Smith & Griffins (2022) theoretical framework in terms of Violation (i.e., presence of valenced behavior, uplifting/positive or discouraging/negative), Intensity (i.e., force of behavior in terms of how uplifting or discouraging is the behavior), and Intent (i.e., motive of the behavior in terms of whether it was deliberate or unintentional). Second, we expand the design of the ML model to preserve information about the role of each team member within the occurrence of the micro-behavior (in contrast to the previous model that only considered the sender and the target without determining the team member role). This allows to consider all team members' contributions in the conversation and model long-term dependencies in the dialogue. Our experiments for this study are conducted on data from 5 teams of the NASA HERA C4 (NASA grant NNX16AQ48G (PI: Bell)). Conversations were extracted from the 1.5 hour Team Interaction Battery (TIB) task that occurred 5 times in-mission per crew. This resulted in a total of 13,058 conversational turns (i.e., 17.8% uplifting, 3.3% discouraging, 75.76% neutral, 3.14% nulls). Our findings with the revised behavioral coding and ML/NLP models indicate a 43.66% macro F1-score (i.e., 38.29% precision (P), 50.8% recall (R)) for a dialog state-tracking model that includes information from the sender only, and a 40.9% F1-score (i.e., 38.7% P, 43.36% R) for the same model that includes information from both the sender and the target of the micro-behavior. These are significantly higher compared to simple random forest models that classify behaviors strictly based on speech content and do not consider iterative team dynamics, achieving a 36.07% F1-score (i.e., 39.04% R, 33.53% P). Our findings demonstrate potential ways to leverage large conversational datasets to better capture complex team dynamics. We will discuss future directions including proposed models that can incorporate additional mission days and tasks beyond the TIB for objectively quantifying team behavior at high temporal resolution in space exploration missions.

Projna Paromita↗

NASA NTRS2007

Bridging the Gap between Earth Science and Students: An Integrated Approach using NASA Earth Science Climate Data

Under the auspices of the Department of Education's No Child Left Behind (NCLB) Act, beginning in 2007 students will be tested in the science area. There are many techniques that educators can employ to teach students science. The use of authentic materials or in this case authentic data can be an engaging alternative to more traditional methods. An Earth science classroom is a great place for the integration of authentic data and science concepts. The National Aeronautics and Space Administration (NASA) has a wealth of high quality Earth science data available to the general public. For instance, the Atmospheric Science Data Center (ASDC) at NASA s Langley Research Center houses over 800 Earth science data sets related to Earth's radiation budget, clouds, aerosols and tropospheric chemistry. These data sets were produced to increase academic understanding of the natural and anthropogenic factors that influence global climate; however, a major hurdle in using authentic data is the size of the data and data documentation. To facilitate the use of these data sets for educational purposes, the Mentoring and inquirY using NASA Data on Atmospheric and Earth science for Teachers and Amateurs (MY NASA DATA) project has been established to systematically support educational activities at all levels of formal and informal education. The MY NASA DATA project accomplishes this by reducing these large data holdings to microsets that are easily accessible and explored by K-12 educators and students though the project's Web page. MY NASA DATA seeks to ease the difficulty in understanding the jargon-heavy language of Earth science. This manuscript will show how MY NASA DATA provides resources for NCLB implementation in the science area through an overview of the Web site, the different microsets available, the lesson plans and computer tools, and an overview of educational support mechanisms.

Alston, Erica J.↗

NASA NTRS2003

Working and Learning with Knowledge in the Lobes of a Humanoid's Mind

Humanoid class robots must have sufficient dexterity to assist people and work in an environment designed for human comfort and productivity. This dexterity, in particular the ability to use tools, requires a cognitive understanding of self and the world that exceeds contemporary robotics. Our hypothesis is that the sense-think-act paradigm that has proven so successful for autonomous robots is missing one or more key elements that will be needed for humanoids to meet their full potential as autonomous human assistants. This key ingredient is knowledge. The presented work includes experiments conducted on the Robonaut system, a NASA and the Defense Advanced research Projects Agency (DARPA) joint project, and includes collaborative efforts with a DARPA Mobile Autonomous Robot Software technical program team of researchers at NASA, MIT, USC, NRL, UMass and Vanderbilt. The paper reports on results in the areas of human-robot interaction (human tracking, gesture recognition, natural language, supervised control), perception (stereo vision, object identification, object pose estimation), autonomous grasping (tactile sensing, grasp reflex, grasp stability) and learning (human instruction, task level sequences, and sensorimotor association).

Ambrose, Robert↗

DOE OSTI2020

Low Count and Background Radionuclides Analysis - 20488

The US Department of Energy (DOE) is often faced with the need to evaluate radionuclides at low concentrations. When site sample data are likely to be close to threshold activity concentrations of interest, then the means by which the radiochemical analysis is performed and reported is critical. This situation can occur when differentiating from zero (presence/absence) for radionuclides that do not occur naturally, close comparison with environmental background for naturally occurring radionuclides, close comparison with a risk- or dose-based threshold concentrations of interest, or even comparisons across studies. There are several analytical issues that are of concern, but the two that appear to cause incorrect decisions to be made most often involve establishing detection limits and subtracting ambient background conditions in the laboratory. These issues are not critical when radionuclide activity concentrations are large relative to thresholds of concern, but they seem to be poorly understood when it matters. When the comparisons are important and are likely to be close to a threshold of interest, then the general contract with the analytical laboratories needs to be changed so that the right or appropriate data are obtained. The concern is that important decisions are made incorrectly more often as greater scrutiny is placed on DoE's radionuclide cleanup or monitoring decisions by the public and other stakeholders. Examples are presented of problems that have been observed for different projects, both within and outside the realm of DOE and NRC remediation and radioactive waste disposal problems, and solutions are offered that should lead to better data from which important decisions need to be made. The first example is from Los Alamos National Laboratory (LANL) and involves radionuclide concentrations in soil and rock beneath LANL's Material Disposal Area (MDA) G. An initial review of the data led to a conclusion that americium and plutonium are a long way present beneath MDA G. A more thorough review of the data that accounted properly for ambient background and the detection limits that had been established led to the opposite conclusion. Another example is from the Nevada National Security Site where tritium results from one of the wells were unexpectedly high. Proper understanding and analysis of ambient background led to the conclusion that the increased concentrations were not so obvious, and that a different contract with the analytical laboratory was needed to provide more appropriate data to support a better determination. Other examples are used from regulatory review of projects in Nevada, where background levels and secular equilibrium for naturally occurring radionuclides are not established correctly because of analytical issues. The same basic issues have also been found to create difficulties analyzing historical data from the West Valley Demonstration Project. There is evidence in the data that the apparent lack of secular equilibrium where it is expected to exist is related to ambient background subtraction or other analytical issues. A final example is presented for analysis of Tc-99 in samples of depleted uranium. In this case, two different studies that were performed only three months apart provide quite different results. The US Environmental Protection Agency (EPA) established the data quality objectives (DQO) process in the mid-1980's to establish decision performance criteria for data collection. EPA guidance (EPA G-4, for example) clearly distinguishes between DQOs and measurement performance objectives (MQOs) that should be addressed for laboratory analysis of samples. The language of DQOs and MQOs has become confused over time it seems, and the subsequent effects seem to include a lack of attention to decision performance and a routine approach to measurement quality. In order to better address radionuclide sample analysis when the concentrations are close to thresholds of concern, which might be zero for some radionuclides, background for others, and risk-based thresholds for yet others, it is important that routine laboratory analysis methods are adjusted, and that the project team and the laboratory work closely together to ensure that the data meets the MQO requirements of laboratory analysis and reporting of results, and that the MQOs effectively support project-specific DQOs. This basic approach will be applied in Los Alamos in the coming year to the collection of moisture data from underneath MDA T that will be analyzed for americium and neptunium isotopes. Proper understanding of the radiochemistry methods and reporting, and of appropriate statistical methods is critical to the success of such projects, ensuring that the right decisions are made. (authors)

07 ISOTOPE AND RADIATION SOURCES↗

NASA NTRS1990

Knowledge/geometry-based Mobile Autonomous Robot Simulator (KMARS)

Ongoing applied research is focused on developing guidance system for robot vehicles. Problems facing the basic research needed to support this development (e.g., scene understanding, real-time vision processing, etc.) are major impediments to progress. Due to the complexity and the unpredictable nature of a vehicle's area of operation, more advanced vehicle control systems must be able to learn about obstacles within the range of its sensor(s). A better understanding of the basic exploration process is needed to provide critical support to developers of both sensor systems and intelligent control systems which can be used in a wide spectrum of autonomous vehicles. Elcee Computek, Inc. has been working under contract to the Flight Dynamics Laboratory, Wright Research and Development Center, Wright-Patterson AFB, Ohio to develop a Knowledge/Geometry-based Mobile Autonomous Robot Simulator (KMARS). KMARS has two parts: a geometry base and a knowledge base. The knowledge base part of the system employs the expert-system shell CLIPS ('C' Language Integrated Production System) and necessary rules that control both the vehicle's use of an obstacle detecting sensor and the overall exploration process. The initial phase project has focused on the simulation of a point robot vehicle operating in a 2D environment.

Cheng, Linfu↗

DOE OSTI2023

Are System Baselines within OT Environments Feasible?

Critical infrastructure stakeholders need to baseline their systems to understand expected protocol communications.Baseline behaviors may vary based on operational context.Expected operations during a maintenance window, for example, may be different from normal operations.Furthermore, constructing system baselines for Industrial Control Systems (ICS) is difficult and time-consuming.ICS processes generate artifacts expressed across heterogeneous data sources such as network and device logs. There needs to be a corpus of data in order to develop and compare methods that evaluate the feasibility, performance, and generality of approaches to construct baselines for ICS events. Standalone repositories of network packet captures are insufficient to develop methods to classify or recognize operational events expressed across multiple data sources. Moreover, static data corpora do not enable researchers to compare the impact of changing the underlying system for which a baseline is being constructed and this limits the ability to evaluate the performance of system baselines given system changes (e.g. patches, configuration, maintenance events). In order to address these limitations within the community, this talk intends to promote discussion about the state of the practice of constructing baselines. In this manner, we can continue to understand requirements within industry that are not being met by current approaches to baseline construction. This talk builds on two previous talks on the topic of system baselines for OT environments. First, Weaver co-presented at the RSA Conference ICS Sandbox with Dan Gunter. The talk confirmed the need within industry to construct baselines across multiple types of data sources relative to the semantics of specific business processes. Second, Weaver presented at IEEE Security and Privacy Workshop on Language-Theoretic Security.

02 PETROLEUM↗

DOE OSTI2023

Adaptive Discovery and Mixed-Variable Optimization of Next Generation Synthesizable Microelectronic Materials

Design of new microelectronic materials is characterized by several challenges such as high-dimensionality of the atomic structure-composition variable space, formidable cost of directly using high-fidelity simulations for design optimization, dispersity in literature-reported similar materials and synthesis methods, complex physical mechanisms, and mixed qualitative and quantitative design variables that lead to a disjointed design space. Even though machine learning (ML) techniques have been employed to expedite materials innovation, existing methods treat ML and design optimization as two separate processes, failing to resolve the fundamental challenges associated with high dimensionality and mixed-variable complexity. We have developed a ML enhanced mixed-variable material design optimization framework to efficiently extract useful information from existing data in literature and physics-based simulations to guide the autonomous search for optimal materials. Our proposed framework is composed of four computational modules: (1) a natural language processing (NLP) based virtual screening module, (2) classification based concept exploration module, (3) a density functional theory (DFT)-based high-fidelity evaluation model, and (4) a novel latent-variable Gaussian process (LVGP) ML model for mixed-variable problems with uncertainty quantification, which seamlessly integrates with Bayesian Optimization (BO) and achieves superb efficiency through embedded physics-based dimension reduction. Our approach is demonstrated and validated using the testbed of functional materials exhibiting metal-insulation transitions (MITs), with the targeted reversible resistivity changes (∼10^5) near room temperature. At the end of the 30-month project, we have developed a series of new ML techniques using NLP, conditional variational autoencoders, active learning, latent-variable Gaussian processes, integrated with Bayesian optimization. Our project has resulted in new predicted MITs compounds and improved understanding of MITs microscopic mechanisms, which in turn will revolutionize microelectronics science to provide energy-saving solutions. Our research has improved both creativity and efficiency in transforming rare-event discoveries of new functional materials to persistent innovations. In addition to open-sourcing the online MIT database and the classification model, the LVGP open source code has been downloaded more than 15,000 times within two years. More than 40 MIT compounds have been identified and many have been pursued experimentally via collaborators. The research results are published in close to 20 collaborative papers in high-impact journals, such as Chem. Mater., Appl. Phys. Rev., Sci. Rep., among others of design space.

36 MATERIALS SCIENCE↗

NASA NTRS2021

Report on Workshop on Artificial Intelligence in Strategic Planning and Science Prioritization

This report details the observations from a two-day virtual workshop, held May 12-13, 2020, focused on whether, and how, artificial intelligence (AI) could assist humans in strategic planning, specifically in science and technology prioritization. The participants identified several “key challenges” that AI might tackle in this area. To further understand the value of these key challenges the workshop then developed related test cases that would demonstrate specifically how AI/machine learning (ML) could provide assistance to humans. Approximately 40 subject matter experts (SMEs), with backgrounds in AI, strategic planning for science, and scientific data, were gathered for the conference. This report collates the details of the output of the workshop. The “best” test cases include (in no particular order):Use of AI to assist in selecting Decadal Survey priorities. * Use of AI to identify new, or previously unidentified, science topics for prioritization. * Using AI to better label and increase discoverability of scientific literature and proposals. * Use of AI to enhance current observation capabilities for scientific missions. * Using AI to mitigate biases in selection of proposal reviewers and membership of advisory committees. Examination of these test cases indicates that Natural Language Processing (NLP) is a common capability found in most of the ”best” (top-rated) test cases and is a valuable, multi-purpose tool which enables ML in this area.

strategic planning↗

NASA NTRS2009

Policy-Based Management Natural Language Parser

The Policy-Based Management Natural Language Parser (PBEM) is a rules-based approach to enterprise management that can be used to automate certain management tasks. This parser simplifies the management of a given endeavor by establishing policies to deal with situations that are likely to occur. Policies are operating rules that can be referred to as a means of maintaining order, security, consistency, or other ways of successfully furthering a goal or mission. PBEM provides a way of managing configuration of network elements, applications, and processes via a set of high-level rules or business policies rather than managing individual elements, thus switching the control to a higher level. This software allows unique management rules (or commands) to be specified and applied to a cross-section of the Global Information Grid (GIG). This software embodies a parser that is capable of recognizing and understanding conversational English. Because all possible dialect variants cannot be anticipated, a unique capability was developed that parses passed on conversation intent rather than the exact way the words are used. This software can increase productivity by enabling a user to converse with the system in conversational English to define network policies. PBEM can be used in both manned and unmanned science-gathering programs. Because policy statements can be domain-independent, this software can be applied equally to a wide variety of applications.

James, Mark↗

NASA NTRSDate not supplied

Communication Network Awareness Machine System Phase I Development: The Intelligent Party-Line Schema

As NextGen continues toward the full implementation of a Net-Centric Architecture (N-CA)it will inherently provide a continuous increase to the Three-Vs components (Volume, Velocity, and Variety) of big data . This will create an insurmountable environment for direct-action aviation personnel (DAAP)as the DAAP’s natural abilities to manage and process data into actionable information will be overmatched by the Three-Vs. Therefore, conducting operations within a N-CA requires that new tools and applications be researched and developed to aid the DAAP’s ability to understand and manage data, mitigate non-normals, create contingency plans and actions. This paper will describe a research area at NASA Langley Research Center known as the Intelligent Party-Line (IPL).

Intelligent Party-Line↗