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Multitask methods for predicting molecular properties from heterogeneous data

Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we consider training sets constructed from coupled-cluster (CC) and density functional theory (DFT) data. We report that multitask surrogates can predict at CC-level accuracy with a reduction in data generation cost by over an order of magnitude. Of note, our approach allows the training set to include DFT data generated by a heterogeneous mix of exchange–correlation functionals without imposing any artificial hierarchy on functional accuracy. More generally, the multitask framework can accommodate a wider range of training set structures—including the full disparity between the different levels of fidelity—than existing kernel approaches based on Δ-learning although we show that the accuracy of the two approaches can be similar. Consequently, multitask regression can be a tool for reducing data generation costs even further by opportunistically exploiting existing data sources.

Chemistry

Establishment of computerized numerical databases on thermophysical and other properties of molten as well as solid materials and data evaluation and validation for generating recommended reliable reference data

The Center for Information and Numerical Data Analysis and Synthesis, (CINDAS), measures and maintains databases on thermophysical, thermoradiative, mechanical, optical, electronic, ablation, and physical properties of materials. Emphasis is on aerospace structural materials especially composites and on infrared detector/sensor materials. Within CINDAS, the Department of Defense sponsors at Purdue several centers: the High Temperature Material Information Analysis Center (HTMIAC), the Ceramics Information Analysis Center (CIAC) and the Metals Information Analysis Center (MIAC). The responsibilities of CINDAS are extremely broad encompassing basic and applied research, measurement of the properties of thin wires and thin foils as well as bulk materials, acquisition and search of world-wide literature, critical evaluation of data, generation of estimated values to fill data voids, investigation of constitutive, structural, processing, environmental, and rapid heating and loading effects, and dissemination of data. Liquids, gases, molten materials and solids are all considered. The responsibility of maintaining widely used databases includes data evaluation, analysis, correlation, and synthesis. Material property data recorded on the literature are often conflicting, diverging, and subject to large uncertainties. It is admittedly difficult to accurately measure materials properties. Systematic and random errors both enter. Some errors result from lack of characterization of the material itself (impurity effects). In some cases assumed boundary conditions corresponding to a theoretical model are not obtained in the experiments. Stray heat flows and losses must be accounted for. Some experimental methods are inappropriate and in other cases appropriate methods are carried out with poor technique. Conflicts in data may be resolved by curve fitting of the data to theoretical or empirical models or correlation in terms of various affecting parameters. Reasons (e.g. phase transitions) must be found for unusual dependence or any anomaly. Such critical evaluation involves knowledge of theory, experience in measurement, familiarity with metallurgy (microstructural behavior) and not inconsiderable judgment. An examination of typical data compiled and analyzed by CINDAS shows that the thermal conductivity of a material reported in the literature may vary by a factor of two of more; the range of reported values increases as temperature increases reflecting the difficulty of high temperature measurements. Often only estimates of melt behavior are available, despite the importance of melt properties in modeling, welding, or other solidification processes. There may be only a few measurements available for properties such as kinematic viscosity, even for widely used materials such as stainless steel. In the face of such a paucity of existing data and in a national environment where too few new data are being generated it is nonetheless the responsibility of CINDAS to select and disseminate recommended values of a wide variety of thermophysical properties.

Ho, C. Y.

1000 Soils Pilot Dataset, version 8, May 2025

This record hosts data generated by the 1000 Soils Pilot. Data will be updated as more become available. Please see the most recent data upload for current data. A beta visualization tool is available for some data types at https://shinyproxy.emsl.pnnl.gov/app/1000soils. Please submit any suggestions or comments through the 'contact' tab. We are actively working to improve visualizations and value all feedback. Data completed include: Geochemistry, texture, respiration, and enzyme activities FTICR-MS organic matter chemistry Microbial biomass C and N TOC/TDN of water-extractable OM X-ray computed tomography (derived metrics available here, raw data available upon request) Metagenomes; a variety of data formats are available upon request Soil hydraulic properties Data in progress: LC-MS/MS in development, timeline TBD, inquire for status 1000S_processed_BGC_summary.csv contains all available biogeochemical data; microbial biomass C and N; and TOC/TDN of water-extractable OM; and 1000S_Tomography.xslx contains a summary of data generated via X-ray computed tomography. icr_v2_corems2.csv contains FTICR-MS data processed by CoreMS version 2. These data are merged by formula across instrument runs to enable cross-sample comparisons. Technical replicates are merged by retaining peaks present in 2 out of 3 replicates. 1000Soils_Metadata_Site_Mastersheet_v1.csv contains site information. Soil Hydraulics_corrected_02042025.xlsx contains soil hydraulics information. Readme File_v4.xlsx is the readme file. Please contact the MONet project (monet.emsl@pnnl.gov) or Emily Graham (emily.graham@pnnl.gov) with questions. The following file and all raw data are available upon request: icr_by_mass_for_single_sample_analysis_only.csv contains FTICR-MS data processed by CoreMS and is intended for usage in the calculation of biochemical transformations within samples only. These data are not acceptable for cross-sample comparison of masses because they are from multiple instrument runs. For more information, please see: https://www.emsl.pnnl.gov/monet and https://sc-data.emsl.pnnl.gov/monet Acknowledgment: Soil data were provided by the Molecular Observation Network (MONet) at the Environmental Molecular Sciences Laboratory (https://ror.org/04rc0xn13), a DOE Office of Science user facility sponsored by the Biological and Environmental Research program under Contract No. DE-AC05-76RL01830. The work (proposal: 10.46936/10.25585/60008970) conducted by the U.S. Department of Energy, Joint Genome Institute (https://ror.org/04xm1d337), a DOE Office of Science user facility, is supported by the Office of Science of the U.S. Department of Energy operated under Contract No. DE-AC02-05CH11231. The Molecular Observation Network (MONet) database is an open, FAIR, and publicly available compilation of the molecular and microstructural properties of soil. Data in the MONet open science database can be found at https://sc-data.emsl.pnnl.gov/.

biogeochemistry

Data‐Efficient Generation of Synthetic Microstructures of Polymer‐Bonded Energetic Material With Fine‐Tuned Stable Diffusion

Among current deep learning approaches for synthetic image generation, diffusion-based models stand out in terms of algorithmic stability and ability to retain high-fidelity image features with detailed resolution. Here, in this work, we employ Dreambooth, a method for fine-tuning Stable Diffusion, on X-ray CT images of microstructure of the polymer-bonded form (PBX) of a commonly used high explosive, Pentaerythritol tetranitrate (PETN), which yields generative models for creating synthetic PBX images. The models developed here represent five classes (or ‘lots’) of microstructures and demonstrate successful generation of images of each class with high fidelity, as verified by computed classification accuracy of ∼ 94% or higher. Data augmentation afforded by such image synthesis can be used to more reliably decipher underlying statistics, build processing-structure correlations, recognize off-normal structural anomalies, and identify age-related changes. Ideas related to converting image data into appropriate density mapping and performing mesoscale simulation or surrogate modeling of detonation are also discussed.

Dreambooth

NASTRAN data deck generation on the PC

Using two commercial programs an application was developed to aid in generating a run-ready NASTRAN data deck on the PC. Macros are used to access relevant reference material and card files while editing the deck. The application can be easily customized to suit individual or group needs.

Guyan, R. J.

Telemetry

The purpose of a telemetry system is to reliably and transparently convey measurement information from a remotely located data generating source to users located in space or on Earth. Typically, data generators are scientific sensors, science housekeeping sensors, engineering sensors and other subsystems on-board a spacecraft.

telemetry system measurement information data gene

Requirements and Challenges for CFD Validation within the High-Lift Common Research Model Ecosystem

The High-Lift Common Research Model (CRM-HL) ecosystem is envisioned to become an industry standard set of test cases for high-lift aerodynamics prediction, with data generated providing a strong foundation for CFD validation. Since its original development, preliminary wind tunnel tests have been conducted to further understand and configure the geometry, and several more are in the planning phases. It is anticipated that the data generated in these tests will be used extensively by the CFD community for research, development, and validation of new techniques that yield more accurate results. To derive the maximum benefit from planned wind tunnel testing, data acquisition will be focused in several key areas to address specific shortcomings in CFD predictive capabilities. Significant challenges currently exist in areas including, but not limited to, characterizing high-lift flow phenomena, quantifying effects due to configuration changes, understanding wind tunnel and model installation effects, and establishing data uncertainty. This paper will discuss the current state-of-the-art in high-lift CFD prediction, key limitations of current CFD methods and tools, establishing a validation dialog between test and CFD practitioners, and the flow phenomena of highest interest, in an effort to begin to address these challenges. To this end, it is expected that the data generated from CRM-HL tests will form a strong foundation for future predictive capability.

Adam M Clark

IMPACTing Medical System Design with a Risk Analysis Tool [“IMPACT” sur la Conception du Système Médical avec un Outil d'Analyse des Risques]

Background: Following the success of Artemis I, NASA is preparing for human extended duration missions. Ongoing efforts are focused on mitigating mission-related risks, including those affecting crew health and performance. Communication latency, logistics of resupply and time frame of medical evacuation are barriers to provision of healthcare for these missions, especially with respect to constraints in mass, volume, and crew training. An in-depth assessment of medical risks, capabilities and resources for a specific mission design is necessary to determine an optimal balance that maximizes likelihood of mission success. Overview: IMPACT (Informed Mission Planning via Analysis of Complex Tradespaces) is a dynamic tool designed to estimate medical risk and outcomes for a specific mission design. In its current iteration, a list of medical conditions selected based on likelihood of occurrence and/or consequence was linked to a set of clinical capabilities and resources necessary for diagnosis and management. A probabilistic risk analysis tool was then used to identify and estimate the likelihood and consequence of risks through the following outcome metrics: loss of crew life (inflight mortality due to medical conditions), need for medical evacuation (return to definitive care), and crew disability (task time affected based on how medical conditions influence the ability to perform specific exploration mission crew tasks). Finally, the model’s optimization algorithm provides recommendations for medical capabilities that maximize risk mitigation relative to mass and volume constraints. In the Spring of 2023, IMPACT was utilized to estimate outcome metrics for a design reference mission that would be representative of an extended duration Artemis mission. Notional data generated were then used to determine a recommended set of medical capabilities and resources relative to user-defined mass and volume constraints. A multidisciplinary team has also been updating IMPACT to strengthen the model’s fidelity. Figure 1 shows how updates to outcome metric inputs for the conditions resulted in different capability and resource allocation recommendations. Discussion: This presentation will discuss the IMPACT tool and share the latest data generated for a representative extended duration Artemis mission. Efforts to improve the fidelity of data generated by the model’s algorithm will also be discussed.

K A Shair

IMPACTing Medical System Design with a Risk Analysis Tool

Background: Following the success of Artemis I, NASA is preparing for human extended duration missions. Ongoing efforts are focused on mitigating mission-related risks, including those affecting crew health and performance. Communication latency, logistics of resupply and time frame of medical evacuation are barriers to provision of healthcare for these missions, especially with respect to constraints in mass, volume, and crew training. An in-depth assessment of medical risks, capabilities and resources for a specific mission design is necessary to determine an optimal balance that maximizes likelihood of mission success. Overview: IMPACT (Informed Mission Planning via Analysis of Complex Tradespaces) is a dynamic tool designed to estimate medical risk and outcomes for a specific mission design. In its current iteration, a list of medical conditions selected based on likelihood of occurrence and/or consequence was linked to a set of clinical capabilities and resources necessary for diagnosis and management. A probabilistic risk analysis tool was then used to identify and estimate the likelihood and consequence of risks through the following outcome metrics: loss of crew life (inflight mortality due to medical conditions), need for medical evacuation (return to definitive care), and crew disability (task time affected based on how medical conditions influence the ability to perform specific exploration mission crew tasks). Finally, the model’s optimization algorithm provides recommendations for medical capabilities that maximize risk mitigation relative to mass and volume constraints. In the Spring of 2023, IMPACT was utilized to estimate outcome metrics for a design reference mission that would be representative of an extended duration Artemis mission. Notional data generated were then used to determine a recommended set of medical capabilities and resources relative to user-defined mass and volume constraints. A multidisciplinary team has also been updating IMPACT to strengthen the model’s fidelity. Figure 1 shows how updates to outcome metric inputs for the conditions resulted in different capability and resource allocation recommendations. Discussion: This presentation will discuss the IMPACT tool and share the latest data generated for a representative extended duration Artemis mission. Efforts to improve the fidelity of data generated by the model’s algorithm will also be discussed.

K A Shair

Use of the Marshall Space Flight Center solar simulator in collector performance evaluation

Actual measured values from simulator checkout tests are detailed. Problems encountered during initial startup are discussed and solutions described. Techniques utilized to evaluate collector performance from simulator test data are given. Performance data generated in the simulator are compared to equivalent data generated during natural outdoor testing. Finally, a summary of collector performance parameters generated to date as a result of simulator testing are given.

Humphries, W. R.

A mathematical model of the UH-60 helicopter

This report documents the revisions made to a ten-degree-of-freedom, full-flight envelope, generic helicopter mathematical model to represent the UH-60 helicopter accurately. The major modifications to the model include fuselage aerodynamic force and moment equations specific to the UH-60, a canted tail rotor, a horizontal stabilator with variable incidence, and a pitch bias actuator (PBA). In addition, this report presents a full set of parameters and numerical values which describe the helicopter configuration and physical characteristics. Model validation was accomplished by comparison of trim and stability derivative data generated from the UH-60 math model with data generated from a similar total force and moment math model.

Hilbert, K. B.

A technique for integrating engine cycle and aircraft configuration optimization

A method for conceptual aircraft design that incorporates the optimization of major engine design variables for a variety of cycle types was developed. The methodology should improve the lengthy screening process currently involved in selecting an appropriate engine cycle for a given application or mission. The new capability will allow environmental concerns such as airport noise and emissions to be addressed early in the design process. The ability to rapidly perform optimization and parametric variations using both engine cycle and aircraft design variables, and to see the impact on the aircraft, should provide insight and guidance for more detailed studies. A brief description of the aircraft performance and mission analysis program and the engine cycle analysis program that were used is given. A new method of predicting propulsion system weight and dimensions using thermodynamic cycle data, preliminary design, and semi-empirical techniques is introduced. Propulsion system performance and weights data generated by the program are compared with industry data and data generated using well established codes. The ability of the optimization techniques to locate an optimum is demonstrated and some of the problems that had to be solved to accomplish this are illustrated. Results from the application of the program to the analysis of three supersonic transport concepts installed with mixed flow turbofans are presented. The results from the application to a Mach 2.4, 5000 n.mi. transport indicate that the optimum bypass ratio is near 0.45 with less than 1 percent variation in minimum gross weight for bypass ratios ranging from 0.3 to 0.6. In the final application of the program, a low sonic boom fix a takeoff gross weight concept that would fly at Mach 2.0 overwater and at Mach 1.6 overland is compared with a baseline concept of the same takeoff gross weight that would fly Mach 2.4 overwater and subsonically overland. The results indicate that for the design mission, the low boom concept has a 5 percent total range penalty relative to the baseline. Additional cycles were optimized for various design overland distances and the effect of flying off-design overland distances is illustrated.

Geiselhart, Karl A.

2024 Annual Technology Baseline (ATB) Cost and Performance Data for Electricity Generation Technologies

These data provide the 2024 update of the Electricity Annual Technology Baseline (ATB). Starting in 2015 NREL has presented the ATB, consisting of detailed cost and performance data, both current and projected, for electricity generation and storage technologies. The ATB products now include data (Excel workbook, Tableau workbooks, and structured summary csv files), as well as documentation and user engagement via a website, presentation, and webinar. Starting in 2021, the data are cloud optimized and provided in the OEDI data lake. The data for 2015 - 2020 are can be found on the NREL Data Search Page. The website documentation can be found on the ATB Website.

Array

Development of a takeoff performance monitoring system

The development and testing of a real-time takeoff performance monitoring system is discussed. The algorithm is madeup of two segments: a pretakeoff segment and a real-time segment. One-time inputs of ambient conditions and airplane configuration information are used in the pretakeoff segment to generate schedule performance data for that takeoff. The real-time segment uses the scheduled performance data generated in the pretakeoff segment, runway length data, and measured parameters to monitor the performance of the airplane throughout the takeoff roll. Airplane and engine performance deficiencies are detected and annunciated. An important feature of this algorithm is the one-time estimation of the runway rolling friction coefficient. The algorithm was tested using a six degree of freedom airplane model in a computer simulation. Results from a series of sensitivity analysis are also included.

Srivatsan, R.

Development of a takeoff performance monitoring system

Discussed are the development and testing of a real-time takeoff performance monitoring algorithm. The algorithm is made up of two segments: a pretakeoff segment and a real-time segment. One-time imputs of ambient conditions and airplane configuration information are used in the pretakeoff segment to generate scheduled performance data for that takeoff. The real-time segment uses the scheduled performance data generated in the pretakeoff segment, runway length data, and measured parameters to monitor the performance of the airplane throughout the takeoff roll. Airplane and engine performance deficiencies are detected and annunciated. An important feature of this algorithm is the one-time estimation of the runway rolling friction coefficient. The algorithm was tested using a six-degree-of-freedom airplane model in a computer simulation. Results from a series of sensitivity analyses are also included.

Srivatsan, Raghavachari

Development of a takeoff performance monitoring system

The development and testing of a real-time takeoff performance monitoring system is discussed. The algorithm is made up of two segments: a pretakeoff segment and a real-time segment. One-time inputs of ambient conditions and airplane configuration information are used in the pretakeoff segment to generate schedule performance data for that takeoff. The real-time segment uses the scheduled performance data generated in the pretakeoff segment, runway length data, and measured parameters to monitor the performance of the airplane throughout the takeoff roll. Airplane and engine performance deficiencies are detected and annunciated. An important feature of this algorithm is the one-time estimation of the runway rolling friction coefficient. The algorithm was tested using a six degree of freedom airplane model in a computer simulation. Results from a series of sensitivity analysis are also included.

Srivatsan, R.

Generation of attenuation corrected images from lidar data

The interpretation of data generated by aerosol backscatter lidars is often facilitated by presentation of RHI and PPI images. These pictures are especially useful in studies of atmospheric boundary layer structure where convective elements, stratifications and aerosol laden plumes can be easily delineated. Procedures used at the University of Wisconsin to generate lidar images on a color enhanced raster scan display are described.

Eloranta, E. W.

Genesis Solar Wind Sample Curation Documentation

Introduction: A scientist with experience as a sample science analyst, provider of flight hardware for multiple missions, and senior engineer in an ISO 2000-rated manufacturing plant has described the timeline of key participants in any PI-led sample return mission, the breadth of the organizations involved [1,2], and, of interest to this meeting, choosing the types of data to preserve and issues of future data accessibility. This work broadens that perspective by giving similar lessons from Genesis sample curation point-of-view. Curation participation regarding data gathering was part of the mission review process from the beginning. Genesis’ story illustrates outcome of several choices about types of data to record and preserve. Precision analysis of solar wind atoms captured in pure, ultraclean substrates is the driving science goal; therefore, detailed documentation was captured from all mission and curation phases and from investigator laboratories because these processes affect the final analytical results [3]. Pre-flight: Design and fabrication of the spacecraft. Like many modern small sample return missions, Genesis was a tightly managed team integrated across science, engineering and curation. Communication across the team was excellent, and, for the most part, the hands-on engineering technicians understood the impacts of “small choices” they routinely make, and the eyes-on oversight of manufacturing processes by scientists was mindful of details. The payload was designed by the Jet Propulsion Laboratory and the spacecraft by Lockheed Martin. Solar wind collectors and instruments were fabricated by multiple vendors and laboratories. The main portion of the payload was assembled at JSC. Fabrication procedures and contamination-control data (with witness coupons) were stored primarily at JSC. The original composition, dimensions and configuration of components, results of thermal testing, etc. are still needed for interpretation of analytical data. At times, these must be estimated from secondary information acquired pre-flight. Moreover, some files (e.g., original 3-D models and early Powerpoint) cannot be opened using software. Archived curation data includes 2-D drawings, material usage lists, QA documentation and analyses of consumables used during fabrication. Important chemical information still resides in archived hardware, paints and lubricants, material coupons, cleaning coupons, environmental witness plates and reference materials from manufacturing facilities. Purity and cleanliness of collector substrates. Semi-conductor vendors provided surface cleanliness data and some purity data. Purity for specific elements of interest was verified by science team members in their laboratories [4]. Curation archived procurement and shipping records, analysis reports, and non-proprietary fabrication data. A physical archive of flight collector reference materials is maintained for future use so additional data can be collected as analytical techniques improve. These are of increased value due to the hard landing upon re-entry. Cleaning and cleanliness assessments of flight hardware. Cleaning of the science canister payload was performed at JSC in a dedicated ISO 4 cleanroom using ultrapure water (UPW). The cleanliness of this UPW was monitored throughout processing. The archive for the clean lab also includes airborne particle counts, airborne molecular and inorganic contamination measurements as well as cleanroom construction material coupons and witness coupons. Hardware cleanliness was assessed by particle counts in rinse water batches. This information is recorded in batch cleaning forms and logbooks, and are, perhaps, of decreased value due to the hard landing. Post-flight: Curation-generated data. The curation handling history of each Genesis sample is documented in a typical astromaterials sample database which captures sample location, physical description and characterization data. Samples have a “shelf life”. Crucial to the preservation of samples is ongoing documentation of the sample environment, initially under curatorial control but is now a separate facility function with requires coordination. PI-generated data. Data on sample characterization and cleaning techniques continues to be generated by sample users [5]. These are often captured in LPSC abstracts, but these “engineering” results often are not publishable as stand-alone papers. We are actively looking for ways to make this information more accessible to users. Ion implants into samples have aided science return and can be shared among investigators. These (and similar) materials should be added to the curatorial collection with appropriate process and characterization data generated externally. Summary: Complete data archives for returned astromaterial samples must be broad in types and formats, and inclusive of environmental monitoring.

Genesis