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At least 1,603 records · Page 89

Deep generative molecular design reshapes drug discovery

Recent advances and accomplishments of artificial intelligence (AI) and deep generative models have established their usefulness in medicinal applications, especially in drug discovery and development. To correctly apply AI, the developer and user face questions such as which protocols to consider, which factors to scrutinize, and how the deep generative models can integrate the relevant disciplines. This review summarizes classical and newly developed AI approaches, providing an updated and accessible guide to the broad computational drug discovery and development community. We introduce deep generative models from different standpoints and describe the theoretical frameworks for representing chemical and biological structures and their applications. We discuss the data and technical challenges and highlight future directions of multimodal deep generative models for accelerating drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗

A thermal vacuum test optimization procedure

An analytical model was developed that can be used to establish certain parameters of a thermal vacuum environmental test program based on an optimization of program costs. This model is in the form of a computer program that interacts with a user insofar as the input of certain parameters. The program provides the user a list of pertinent information regarding an optimized test program and graphs of some of the parameters. The model is a first attempt in this area and includes numerous simplifications. The model appears useful as a general guide and provides a way for extrapolating past performance to future missions.

Kruger, R.↗

Infrared astronomical data base and catalog of infrared observations

A computer data base of infrared astronomical observations has been established at NASA/Goddard Space Flight Center. It contains a summary of all infrared (1-100 microns) observations of celestial sources outside the solar system, published in the major scientific journals since 1960, as well as the contents of infrared surveys and catalogs. A Catalog of Infrared Observations (CIO) has been developed from the data base in printed and magnetic tape versions. A bibliographic Guide to the Infrared Astronomical Literature, and an Altas of Infrared Source Names and Positions will be published in conjunction with the catalog. Future plans include development of an interactive data system at Goddard which will give a user direct access to the computerized data.

Schmitz, M.↗

Rapid Aero Modeling for Urban Air Mobility Aircraft in Wind-Tunnel Tests

Rapid Aero Modeling (RAM) applied to wind tunnel testing, RAM-T, is an approach to efficiently and automatically obtain aerodynamic models during testing. The approach saves time and resources by responding to the demand for experimental efficiency and model fidelity. Motivation for this demand is more acute when investigating a class of vehicles categorized as Urban Air Mobility (UAM) aircraft where many features from both aircraft and rotorcraft are present. RAM-T provides a feedback loop around the test facility to guide the test toward high-fidelity, statistically rigorous aircraft models. The general RAM approach is applicable to computational or physical experiments. It combines concepts from design of experiment theory and aircraft system identification theory that allow the user the freedom to choose, in advance of the test, a specific level of fidelity in terms of prediction error. RAM only collects data required to meet the user-specified fidelity and fidelity is only limited by the facility and test article capabilities. This paper presents results from tests conducted for development of an automated RAM-T technology. The results highlight some of the unique features of RAM applied to eVTOL configurations.

Aerodynamics↗

An Evaluation of Extended Reality Technologies for Use in Verification Testing at NASA 2024 HRP IWS Abstract

BACKGROUND At NASA, verification testing is the formal process of ensuring that a product conforms to requirements set by a project or program. Some verification methods, such as Demonstrations and Test, require either the end product or a mockup of the product with sufficient fidelity to stand-in for the product during the test. Traditionally, these mockups have been physical (e.g., foam-core and wood) but there is growing interest in exploring new methods for testing with these mockups. These methods include virtual reality (VR), mixed reality, and augmented reality which are collectively referred to as eXtended Reality (XR) technologies. VR has already been adopted and used by many in the aerospace industry as a tool for use in early design phases (e.g., developmental testing) and may have the most potential for use in verification tests. Benefits of using VR mockups offer cost effectiveness, ease of iteration, simulation of hazardous conditions (e.g., an egress through a hatch with smoke obscuring vision), and the ability to simulate microgravity conditions, which are challenging to do with physical mockups. However, the validity of test results obtained from VR mockup demonstrations or testing, compared to the current gold standard of physical mockups, remains uncertain. It is unlikely that there is one clean answer as there are many different types of verification outcomes and each XR technology must be evaluated on its own merits. This is not an issue during developmental testing as the design is still in flux and the total success of the design is not dependent upon the results of a developmental test. Verification tests, however, only happen once, assuming no change to the design, and the results are used to certify the product. Therefore, establishing the validity of XR mockup-based verification outcomes is essential before considering them for any use in verification tests. OBJECTIVE AND METHOD To address this concern, the Human Research Program has funded a project to explore and qualify how XR technologies might be used in verification demonstration and testing at NASA. Currently, we are conducting a review of the literature on the utilization of XR mockups for design activities, prototyping, and user testing. We are employing the Strengths, Weaknesses, Opportunities, and Threats (SWOT) analysis method to identify the pros, cons, and barriers to adoption of XR technologies for verification testing at NASA. Additionally, we are developing a framework to guide the deployment of XR mockups for verification tests. Building upon available evidence from the literature and subject-matter expert feedback, our goal for the framework is to provide guidelines for which forms of XR mockups are suitable for a given verification test, when only physical mockups should be employed and to highlight areas for which more evidence is needed. To further refine our framework and to contribute to the body of evidence, we are planning a lab-based experiment comparing a VR mockup to a physical twin for a set of select verification outcomes. ANTICIPATED RESULTS In this presentation, we will present the work we conducted to evaluate XR technologies for use in verification tests at NASA. We will summarize and report our findings from the SWOT analysis and our lab-based study, and we will present the current state of the XR Technologies for Verification Testing framework. We will conclude by summarizing remaining work and future directions for the project. Technologies for Verification Testing framework. We will conclude by summarizing remaining work and future directions for the project.

Extended Reality↗

Understanding the LANDSAT market in developing countries

The constraints on the growth of the market which stem from the development process itself and from a country's technical, political, and institutional attributes were examined. Four competing factors guide the development of policy regarding an operational land remote sensing system and are summarized. The factors are: there is a need to boost U.S. experts in areas where the U.S. holds a technological lead; the need to develop user applications in developing countries on their terms coincides with foreign policy; developing countries desire to take control of their own development; and the U.S. government wants to enlist the participation of major companies in the management, operation, and ownership of the operational system.

Willard, M. R.↗

Generalized Philosophy of Alerting with Applications for Parallel Approach Collision Prevention

The goal of the research was to develop formal guidelines for the design of hazard avoidance systems. An alerting system is automation designed to reduce the likelihood of undesirable outcomes that are due to rare failures in a human-controlled system. It accomplishes this by monitoring the system, and issuing warning messages to the human operators when thought necessary to head off a problem. On examination of existing and recently proposed logics for alerting it appears that few commonly accepted principles guide the design process. Different logics intended to address the same hazards may take disparate forms and emphasize different aspects of performance, because each reflects the intuitive priorities of a different designer. Because performance must be satisfactory to all users of an alerting system (implying a universal meaning of acceptable performance) and not just one designer, a proposed logic often undergoes significant piecemeal modification before gamma general acceptance. This report is an initial attempt to clarify the common performance goals by which an alerting system is ultimately judged. A better understanding of these goals will hopefully allow designers to reach the final logic in a quicker, more direct and repeatable manner. As a case study, this report compares three alerting logics for collision prevention during independent approaches to parallel runways, and outlines a fourth alternative incorporating elements of the first three, but satisfying stated requirements. Three existing logics for parallel approach alerting are described. Each follows from different intuitive principles. The logics are presented as examples of three "philosophies" of alerting system design.

Winder, Lee F.↗

Signal Processing Variables for Optimization of Flaw Detection in Composites Using Ultrasonic Guided Wave Scanning

This study analyzes the effect of signal processing variables on the ability of the ultrasonic guided wave scan method at NASA Glenn Research Center to distinguish various flaw conditions in ceramic matrix composites samples. In the ultrasonic guided wave scan method, several time- and frequency-domain parameters are calculated from the ultrasonic guided wave signal at each scan location to form images. The parameters include power spectral density, centroid mean time, total energy (zeroth moment), centroid frequency, and ultrasonic decay rate. A number of signal processing variables are available to the user when calculating these parameters. These signal processing variables include 1) the time portion of the time-domain waveform processed, 2) integration type for the properties requiring integrations, 3) bounded versus unbounded integrations, 4) power spectral density window type, 5) and the number of time segments chosen if using the short-time fourier transform to calculate ultrasonic decay rate. Flaw conditions examined included delamination, cracking, and density variation.

Roth, Don J.↗

Populus VariantDB v3.2 facilitates CRISPR and functional genomics research

The success of CRISPR genome editing studies depends critically on the precision of guide RNA (gRNA) design. Sequence polymorphisms in outcrossing tree species pose design hazards that can render CRISPR genome editing ineffective. Despite recent advances in tree genome sequencing with haplotype resolution, sequence polymorphism information remains largely inaccessible to various functional genomics research efforts. The Populus VariantDB v3.2 addresses these challenges by providing a user-friendly search engine to query sequence polymorphisms of heterozygous genomes. The database accepts short sequences, such as gRNAs and primers, as input for searching against multiple poplar genomes, including hybrids, with customizable parameters. We provide examples to showcase the utilities of VariantDB in improving the precision of gRNA or primer design. The platform-agnostic nature of the probe search design makes Populus VariantDB v3.2 a versatile tool for the rapidly evolving CRISPR field and other sequence-sensitive functional genomics applications. The database schema is expandable and can accommodate additional tree genomes to broaden its user base.

59 BASIC BIOLOGICAL SCIENCES↗

Nanopolysaccharide Builder: A User-Friendly Tool for Atomistic Models of Polysaccharide-Based Nanostructures

Here, we introduce Nanopolysaccharide Builder (NPB), a user-friendly software tool designed to construct polysaccharide nanostructures─mainly those based on cellulose, chitin, and chitosan─using experimental data or user-defined parameters. NPB enables the generation of cellulose and chitin allomorphs with customizable biochemical topologies and also facilitates the construction of large bundles that replicate nanostructures found in biological support systems, including plant cell walls and arthropod cuticles. The software outputs atomic Cartesian coordinates in Protein Data Bank (PDB) format and also provides atom connectivity files in PSF and PARM formats, ensuring seamless integration with major molecular dynamics (MD) engines such as NAMD, CHARMM, GROMACS, AMBER, OpenMM, and LAMMPS. Built on an interactive visualization framework, NPB features a graphical user interface (GUI) and supports both macOS and Linux operating systems. By enabling detailed atomic-scale studies of polysaccharide evolution in extracellular matrices and cell walls of algae, bacteria, fungi, and plants, NPB is poised to advance AI-guided research in sustainable chemical development and biomass utilization.

Wan, Zhangmin [Univ. of British Columbia, Vancouve↗

Laws in Order: An Inventory of State Renewable Energy Siting Policies

This report identifies which government entity or entities in each state or territory have the jurisdictional authority to make siting and permitting decisions about large scale wind and solar projects. The report also covers established timelines for siting and permitting processes, requirements for public involvement in those processes, and the availability of permitting guides and model ordinances designed to assist local jurisdictions. It details state renewable energy siting policies and permitting authorities across the United States, profiling all 50 states plus Puerto Rico. The report release also includes an interactive map that allows users to easily explore each state’s authorities and policy features. The map, hosted by DOE, includes high-level information on each state’s siting and permitting processes and link directly to the profiles in the report.

14 SOLAR ENERGY↗

ThermoPI—an Online Tool to Calculate Heat Transfer Through Foam Insulation

Thermal insulation materials with ultra-low effective thermal conductivity are crucial for a multitude of applications. Over the years, a significant amount of experimental work has been dedicated to creating new insulation materials with low thermal conductivity. Similarly, substantial efforts have been made to enhance the theoretical understanding of thermal transport mechanisms in thermal insulation materials and to push the boundaries of lower thermal conductivity. However, ample room remains for enhancing the thermal resistivity of closed-cell foam insulations. To aid in the development of ultra-low effective thermal conductivity foam insulations, Oak Ridge National Laboratory has introduced a unique online tool, ThermoPI. This tool calculates not only the effective thermal conductivity but also the thermal conductivity components for porous materials, including gases, solids, and radiative, based on the materials’ structural information (e.g., porosity, pore size, gas species, pressure, solid species, pore geometry, and temperature).This tool collected and improved the existing theoretical models for thermal insulation materials’ gas, solid, and radiative thermal conductivity. These improved models have been validated with experimental data. Effective medium theory and sound velocity softening effects are considered for solid thermal conductivity. The built-in solid materials include polystyrene, polyurethane, polyethylene, and silica. Users are allowed to input new solid materials that are not built inside the tool. For gas thermal conductivity, the subcontinuum Knudsen effect is considered. In addition to several built-in gases, users can input new gases. For solid and radiative thermal conductivity calculations, several models are available to select, and the tool can determine the best model to choose based on the materials that users input. Users are also allowed to change selections manually. In addition, the tool can also calculate the effect of interfacial resistance on the overall thermal conductivity of layered materials. This work will elaborate on the tool and discuss how it can guide the development of new insulation products.

Shrestha, Som [ORNL] (ORCID:0000000183993797)↗

The NASA Merra-2 Reanalysis Products: Data and Tools Used for Aerosol and Air Quality Studies

The NASA Modern-Era Retrospective analysis for Research and Applications Version 2 (MERRA-2) is atmospheric reanalysis data spanning 1980 to present. It has been produced by the NASA Global Modeling and Assimilation Office (GMAO) and is distributed by the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC). MERRA-2 data includes 100 collections of Earth system variables, mainly from the atmospheric model, such as aerosol fields and meteorological fields, radiation fields, and aerosol fields, guided by the assimilation of as many as six million observations every six hours. MERRA-2 has been one of the most popular datasets from NASA and is widely used in interdisciplinary research and applications, with increasing numbers of new users. For example, at least 7000 users accessed MERRA-2 data at GES DISC in the year 2021, ~1000 more users than in the year 2020. In this presentation, we will introduce the MERRA-2 datasets associated with aerosol and air quality studies and use a wildfire case study to demonstrate the data tools developed at GES DISC to analyze and visualize MERRA-2 data, such as Giovanni and the level 3 and level 4 subsetter, and Jupyter Python notebook. We will also update the status of cloud migration of the MERRA-2 data to Amazon Web Services (AWS).

Xiaohua Pan↗

Guide to the Distributed Energy Resource Risk Management Framework

The emergence of distributed energy resources (DERs) has transformed the electric power sector and will likely have even more profound impacts on the future evolution of the United States energy sector as it modernizes and becomes more reliant upon complex informatics programming and systems to ensure that our power grid remains safe from malicious interference. To mitigate risks associated with the increased and diversified use of DERs, the Distributed Energy Resource Cybersecurity Framework (DER-CF) was developed in 2019. The National Renewable Energy Laboratory extended the scope of the DER-CF to include the RMF. To address the challenges faced by federal energy managers and energy system stakeholders in applying the RMF to DER systems, the Distributed Energy Resource Risk Manager (DER-RM) is a six-step process to proactively manage cybersecurity risk in a methodical manner. The DER-RM is independent of the DER-CF's existing assessment, allowing users to focus specifically on the RMF steps. The tools are targeted to different processes - DER-CF enables organizations to perform self-assessments to improve their cybersecurity posture, while DER-RM assists organizations in achieving compliance with specific requirements. This document provides an overview of the DER-RM. The RMF process outlined in this report serves as a guide to diagnose information and operational system threats, gather required materials to comply with industry standards, and document plans for achieving Authority to Operate. Using the DER-RM, federal agencies and other organizations can easily and intuitively follow the RMF process, manage the risks to their grid-edge infrastructure through the integration of their on-site DERs, and comply with appropriate requirements.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Responsive Assistant For Navigating And Guiding Engineering With Rigor (ranger)

The bot uses the GitHub API to fetch discussions from a MOOSE repository and store the data in a vector database. When a new discussion is initiated, the algorithm compares the discussion title with the content of all previous discussions (title + discussions) in the database and provides the most relevant posts to the user. The database is updated regularly to include all new posts, potentially on a monthly basis.

Li, Mengnan [Idaho National Laboratory (INL), Idah↗

Optimization of neutron chopper and optics for CENTAUR, the SANS/WANS diffractometer at the spallation neutron source second target station

Herein this report presents the physics design and optimization of the neutron chopper and optics systems for the CENTAUR instrument, a multifunctional small-angle and wide-angle neutron scattering diffractometer for the Spallation Neutron Source Second Target Station. This instrument will offer a wide range of capabilities, including small-angle neutron scattering with wide Q coverage (e.g., 0.001–20 Å –1 ), providing a tool to investigate structures from atomic to mesoscopic scales simultaneously. To efficiently transport desired neutrons from the compact high-brightness cold source, several innovative designs are utilized: a time-zero chopper with a straight guide system for short-wavelength neutrons, octagonal guides for higher flux, and a correlation chopper to reduce inelastic scattering. The optimization process considers factors such as useable time-integrated flux, instrument resolution, brilliance transfer, divergence, and acceptance diagram uniformity. The overall design prioritizes flexibility to accommodate diverse user requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Preliminary Steps in Developing Rapid Aero Modeling Technology

The Rapid Aero Modeling (RAM) approach is a method to efficiently and automatically obtain aerodynamic models during testing, significantly saving time and resources. Motivation for this technology results from demand for experimental efficiency and model fidelity that has increased with growing aircraft complexity and aerodynamic nonlinearities. These issues are typical in the responses presented by a class of vehicles categorized as Urban Air Mobility aircraft where many features from both airplane and rotorcraft are present. For UAM configurations, with typically many more factors than conventional aircraft, traditional test methods can lead to increased costs and missed interactions. RAM guides the test to obtain high-fidelity, statistically rigorous aircraft models, and the approach is applicable to computational, ground, or flight-test experiments. It combines concepts from Design of Experiment theory and Aircraft System Identification theory that allow the user the freedom to choose, in advance of the test, a specific level of fidelity typically, in terms of prediction error. RAM only collects data required to meet the user-specified fidelity and fidelity is only limited by the facility and test article capabilities. An initial wind tunnel test to support development of RAM was conducted to assess potential metrics, algorithms, and procedures. This paper presents results from initial tests for the development of RAM technology and highlights some of the unique features of RAM applied toa conventional configuration during a ground-based, static, wind-tunnel test.

Patrick C Murphy↗

Big Data Analytics for Long-Term Meteorological Observations at Hanford Site

A growing number of physical objects with embedded sensors with typically high volume and frequently updated data sets has accentuated the need to develop methodologies to extract useful information from big data for supporting decision making. This study applies a suite of data analytics and core principles of data science to characterize near real-time meteorological data with a focus on extreme weather events. To highlight the applicability of this work and make it more accessible from a risk management perspective, a foundation for a software platform with an intuitive Graphical User Interface (GUI) was developed to access and analyze data from a decommissioned nuclear production complex operated by the U.S. Department of Energy (DOE, Richland, USA). Exploratory data analysis (EDA), involving classical non-parametric statistics, and machine learning (ML) techniques, were used to develop statistical summaries and learn characteristic features of key weather patterns and signatures. The new approach and GUI provide key insights into using big data and ML to assist site operation related to safety management strategies for extreme weather events. Specifically, this work offers a practical guide to analyzing long-term meteorological data and highlights the integration of ML and classical statistics to applied risk and decision science.

54 ENVIRONMENTAL SCIENCES↗