Results for “validation dataset” — Page 37

NASA NTRSDate not supplied

Overview of NASA's Detailed Investigation into the MEDLI2 Flight Data

- MEDLI2 “Deep Dive” - Why a focused investigation? - Deeper understanding of the MEDLI2 dataset, including TPS in-depth temperatures, backshell pressure, and radiative heat flux - Validate new tools for future Mars missions including Mars Sample Return and Humans-to-Mars - MEDLI2 is considerably more complex than MEDLI - Fully leverage the significant investment in the MEDLI2 instrumentation suite - Core research areas: - PICA-NuSil (PICA-N) testing, model development, and validation - Detailed aeroheating investigations - Sensor fusion of collocated measurements - High-fidelity analyses and uncertainty quantification - Trajectory and aerodynamics investigations

Tom West↗

NASA NTRS2023

A Cloud Detection Neural Network for Above-Aircraft Clouds Using Airborne Cameras

We introduce a method convolutional neural networks to detect the presence of clouds in airborne camera images. We quantify the performance of this Cloud Detection Neural Network (CDNN) using human-labeled validation data where we report a 96% accuracy in detecting clouds in testing datasets for both Zenith- viewing and Forward-viewing models. We assess our performance by comparing the flight-averaged cloud fraction of zenith and forward CDNN retrievals, with that of the prototype hyperspectral total-diffuse Sunshine Pyranometer (SPN-S) instrument’s cloud optical depth data. Comparison of the CDNN with the SPN-S on time specific intervals resulted in 93% accuracy for the zenith- viewing CDNN and 84% for the forward- viewing CDNN. The comparison of the CDNNs with the SPN-S on flight-averaged cloud fraction resulted in an agreement of 0.15 for the Forward CDNN and 0.07 for the Zenith CDNN. We then quantify the ability of the CDNN to identify the presence of clouds above the aircraft using a forward- looking camera mounted inside the aircraft cockpit compared to the use of an All- Sky upward-looking camera that is mounted outside the fuselage on top of the aircraft. We present results from the CDNN based on airborne imagery from the NASA Aerosol Cloud Meteorology Interactions Over the Western Atlantic Experiment (ACTIVATE) and the Clouds, Aerosol and Monsoon Processes- Philippines Experiment (CAMP2Ex). For CAMP2Ex 53% of flight dates had above- aircraft cloud fraction above 50%, while for ACTIVATE 52% and 54% of flight dates observed above-aircraft cloud fraction above 50% for 2020 and 2021, respectively.

Joseph D Nied↗

NASA NTRSDate not supplied

Evaluation of Present and Future Spaceborne Lightning Observations During the ALOFT Campaign

The ALOFT1 campaign took place during July 2023. The NASA ER-2 high-altitude aircraft was based in Tampa, Florida, and flew approximately 60 hours sampling tropical and sub-tropical thunderstorms that were mostly contained within the common fields of view of GLM4-16 and GLM-18. In addition, multiple underflights of the ISS LIS5 instrument occurred. The FEGS2 and LIP6 instrument suite on the ER-2 provided a combination of multispectral optical, slow and fast electric field change, and three-dimensional electric field measurements of lightning and thunderstorms. Notably, in addition to the 777-nm band used by GLM and LIS, FEGS also observed at 337 nm, 500 nm, 868 nm, wideband visible-to-infrared, and shortwave infrared. A spectrometer that spanned most major lightning bands from the ultraviolet to infrared was included. Observations of gamma-ray production by thunderstorms were also collected during ALOFT. Thus, the lightning-observing suite on the ER-2 during ALOFT provides an unprecedented suborbital dataset for direct optical-to-optical and indirect radio-to-optical validation of existing spaceborne lightning sensors like GLM and LIS. In addition, the multispectral observations from FEGS enables evaluation of current and future spaceborne lightning-observing concepts. For example, the 337-nm channel is relevant to both existing missions like ASIM7 as well as future concepts like the CubeSpark mission currently being formulated by NASA. Complementary to LIS, the ISS also carries the STP-H88 payload, which features microwave radiometers covering 18-182 GHz, while the ER-2 carried radiometers covering 10-684 GHz, enabling evaluation of spaceborne passive microwave measurements that are complementary to the lightning observations. 1. Airborne Lightning Observatory for FEGS2 and TGFs3 2. Fly’s Eye GLM4 Simulator 3. Terrestrial Gamma-ray Flashes 4. Geostationary Lightning Mapper 5. International Space Station Lightning Imaging Sensor 6. Lightning Instrument Package 7. Atmosphere-Space Interactions Monitor 8. 8th Space Test Program – Houston mission

Timothy Lang↗

NASA NTRSDate not supplied

Experimental and Numerical Investigation of the NASA High Efficiency Centrifugal Compressor Vaned Stage Geometry and Aerodynamic Performance

Since its inception in the early 2010s, the NASA High Efficiency Centrifugal Compressor (HECC) has been enigmatic for the propulsion research community: experimental data and numerical simulations of the stage have generally not aligned in their quantifications of performance metrics. Typically, the fault for these disagreements is assigned to the numerical simulations as the simulations are models, and models are inherently incomplete representations of the experiment. This “incompleteness” may manifest in assumptions regarding roughness or heat transfer, simplifications of the flow path (i.e., neglecting bleed flows), or the oft-scapegoated turbulence model. In the case of HECC, recent work showed unexpected discrepancies between the intended impeller geometry defined in the design report (termed Design-Intent) and the manufactured impeller used in the experimental campaigns (termed As-Manufactured). That work used numerical simulations to establish that the geometric differences between the Design-Intent and As-Manufactured impellers were significant enough to result in drastically different performance predictions for the HECC vaneless diffuser configuration. The Design-Intent impeller simulations over predicted the performance relative to the experiment, whereas the As-Manufactured simulations better represented the experimental data, both in terms of one-dimensional performance metrics and spanwise flow profiles. This effort expands on that work by examining in detail the geometry and aerodynamic performance of the HECC vaned diffuser configuration. Further differences between the Design-Intent and As-Manufactured geometries have been discovered in the vaned diffuser and exit guide vanes, and these differences are documented herein. The summations of the geometric differences for all of the components were used to create two numerical models of HECC vaned diffuser configuration: the Design-Intent simulations which are generated from the original geometry definitions given in the design report and the As-Manufactured simulations which are the best available representation of the manufactured compressor hardware used in the experimental test campaigns. In congruence with the earlier vaneless diffuser work, the numerical predictions of the Design-Intent choked mass flow rate, total pressure ratio, and efficiency were notably greater than that of the As-Manufactured simulations. To increase confidence in the experimental dataset, measurements from a recent test campaign conducted in 2024 are used to validate the original experimental data acquired from 2012 to 2014 with good repeatability overall, especially considering the passage of time and differences in the data acquisition systems between the test campaigns. Both numerical simulations were then extensively evaluated against the experimental data. The As-Manufactured simulations provided better estimates of the stage performance than the Design-Intent cases in terms of most performance metrics. Nonetheless, more detailed results still show opportunities for improvement. Despite a more accurate representation of the physical hardware, characterization of the impeller work input remains a challenge even for rigorously developed numerical models.

vaned diffuser↗

NASA NTRSDate not supplied

Experimental and Numerical Investigation of the NASA High Efficiency Centrifugal Compressor Vaned Stage Geometry and Aerodynamic Performance

Since its inception in the early 2010s, the NASA High Efficiency Centrifugal Compressor (HECC) has been enigmatic for the propulsion research community: experimental data and numerical simulations of the stage have generally not aligned in their quantifications of performance metrics. Typically, the fault for these disagreements is assigned to the numerical simulations as the simulations are models, and models are inherently incomplete representations of the experiment. This “incompleteness” may manifest in assumptions regarding roughness or heat transfer, simplifications of the flow path (i.e., neglecting bleed flows), or the oft-scapegoated turbulence model. In the case of HECC, recent work showed unexpected discrepancies between the intended impeller geometry defined in the design report (termed Design-Intent) and the manufactured impeller used in the experimental campaigns (termed As-Manufactured). That work used numerical simulations to establish that the geometric differences between the Design-Intent and As-Manufactured impellers were significant enough to result in drastically different performance predictions for the HECC vaneless diffuser configuration. The Design-Intent impeller simulations over predicted the performance relative to the experiment, whereas the As-Manufactured simulations better represented the experimental data, both in terms of one-dimensional performance metrics and spanwise flow profiles. This effort expands on that work by examining in detail the geometry and aerodynamic performance of the HECC vaned diffuser configuration. Further differences between the Design-Intent and As-Manufactured geometries have been discovered in the vaned diffuser and exit guide vanes, and these differences are documented herein. The summations of the geometric differences for all of the components were used to create two numerical models of HECC vaned diffuser configuration: the Design-Intent simulations which are generated from the original geometry definitions given in the design report and the As-Manufactured simulations which are the best available representation of the manufactured compressor hardware used in the experimental test campaigns. In congruence with the earlier vaneless diffuser work, the numerical predictions of the Design-Intent choked mass flow rate, total pressure ratio, and efficiency were notably greater than that of the As-Manufactured simulations. To increase confidence in the experimental dataset, measurements from a recent test campaign conducted in 2024 are used to validate the original experimental data acquired from 2012 to 2014 with good repeatability overall, especially considering the passage of time and differences in the data acquisition systems between the test campaigns. Both numerical simulations were then extensively evaluated against the experimental data. The As-Manufactured simulations provided better estimates of the stage performance than the Design-Intent cases in terms of most performance metrics. Nonetheless, more detailed results still show opportunities for improvement. Despite a more accurate representation of the physical hardware, characterization of the impeller work input remains a challenge even for rigorously developed numerical models.

centrifugal compressor↗

DOE OSTI2024

Physics-coupled data-driven design of high-temperature alloys

We present a materials design loop, which streamlines physics-coupled machine learning (ML) surrogate models to discover new alloy chemistries with improved properties. The efficacy is demonstrated by discovering a high-temperature alumina-forming austenitic (AFA) stainless steel with enhanced creep, followed by experimental validation. The ML models have been trained using a well-curated, highly consistent experimental dataset augmented with synthetic microstructural features from a computational thermodynamic approach. We have populated a large number of hypothetical AFA alloys to explore the high-dimensional composition space and have predicted their creep properties by providing the same synthetic input features obtained from the trained ML models. Uncertainties from the ML training were taken as thresholds for truncating predicted results to identify alloys with improved or deteriorated creep. Individual elemental compositions have been determined via probability density distribution analysis from the group of alloys at the top and bottom of the predicted creep values for further virtual and experimental validations. In conclusion, we anticipate that this workflow can be applied to screen desired conditions, such as chemistry and processing parameters, in high-dimensional space through physics-guided data analytics.

Alloy design↗

DOE OSTI2026

Microstructural Topology as a Prescriptor for Quantum Coherence: Towards A Unified Framework for Decoherence in Superconducting Qubits

In superconducting quantum circuits, decoherence improvements are frequently obtained through process interventions that simultaneously modify surface chemistry, microstructural topology, and device geometry, leaving mechanistic attribution structurally underdetermined. Predictive materials engineering requires measurable structural statistics to be separated from geometry-dependent coupling coefficients into independently testable factors. We introduce the concept of classical and quantum microstructure. In that context, we formulate a channel-wise separable framework for decoherence in superconducting transmon qubits in which each loss channel is described by a reduced prescriptor. Here, a channel-specific microstructural state variable is determined independently of device geometry, and a geometry-dependent coupling functional is computable from field solutions without reference to surface chemistry. We derive this product form from a spatially resolved kernel representation and establish a perturbative separability criterion that defines the regime where independent variation of the variables is valid. The framework specifies five prescriptor classes for dominant loss pathways in transmon-class devices. Falsifiability is operationalized through a pre-committed 2x2 experimental protocol in which the variables must satisfy independent ratio checks within propagated uncertainty. A Minimum-Dataset Specification standardizes reporting for cross-laboratory inference. Part I establishes the conceptual and mathematical architecture; coordinated experimental validation is reserved for Part II.

Dravid, Vinayak P. [Northwestern U.]↗

DOE OSTI2021

An Overview of Argonne’s Advanced Mobility Technology Laboratory Vehicle Systems Instrumentation and Evaluation Methodology

This report will provide a general overview of the testing facilities, research equipment, and general testing methodologies Argonne utilizes to conduct vehicle technology evaluations of advanced technology research vehicles. Data is captured from vehicle evaluations that provide powertrain operation and corresponding energy consumption based on a combination of in-depth instrumentation and focused testing. This resulting dataset of hundreds of time-resolved vehicle signals provide a basis for direct analysis and model validation of vehicle specific technologies. Argonne has attempted to standardize the approach to vehicle instrumentation and testing at Argonne, but it should be noted that each vehicle, and the corresponding assessment, remains unique. It is suggested that the reader reference vehicle specific testing reports for an overview of the unique aspects for each test vehicle. Additionally, the datasets for research vehicles are made publicly available through the Advanced Mobility Technology Laboratory’s Downloadable Driving Database (D3) at www.anl.gov/d3.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1993

The impact of clouds on the shortwave radiation budget of the surface-atmosphere system - Interfacing measurements and models

Two datasets have been combined to demonstrate how the availability of more comprehensive datasets could serve to elucidate the shortwave radiative impact of clouds on both the atmospheric column and the surface. These datasets consist of two measurements of net downward shortwave radiation: one of near-surface measurements made at the Boulder Atmospheric Observatory tower, and the other of collocated top-of-the-atmosphere measurements from the Earth Radiation Budget Experiment. Output from the European Centre for Medium Range Weather Forecasts General Circulation Model also has been used as an aid in interpreting the data, while the data have in turn been employed to validate the model's shortwave radiation code as it pertains to cloud radiation properties. Combined, the datasets and model demonstrate a strategy for determining under what conditions the shortwave radiative impact of clouds leads to a heating or cooling of the atmospheric column. The datasets also show, in terms of a linear slope-offset algorithm for retrieving the net downward shortwave radiation at the surface from satellite measurements, that the clouds present during this study produced a modest negative bias in the retrieved surface flux relative to that inferred from a clear-sky algorithm.

Cess, Robert D.↗

NASA NTRS1993

The Impact of Clouds on the Shortwave Radiation Budget of the Surface-Atmosphere System: Interfacing Measurements and Models

Two datasets have been combined to demonstrate how the availability of more comprehensive datasets could serve to elucidate the shortwave radiative impact of clouds on both the atmospheric column and the surface. These datasets consist of two measurements of net downward shortwave radiation: one of near-surface measurements made at the Boulder Atmospheric Observatory tower, and the other of collocated top-of-the-atmosphere measurements from the Earth Radiation Budget Experiment. Output from the European Centre for Medium-Range Weather Forecasts General Circulation Model also has been used as an aid in interpreting the data, while the data have in turn been employed to validate the model's shortwave radiation code as it pertains to cloud radiation properties. Combined, the datasets and model demonstrate a strategy for determining under what conditions the shortwave radiative impact of clouds leads to a heating or cooling of the atmospheric column. The datasets also show, in terms of a linear slope-offset algorithm for retrieving the net downward shortwave radiation at the surface from satellite measurements, that the clouds present during this study produced a modest negative bias in the retrieved surface flux relative to that inferred from a clear-sky algorithm.

Cess, Robert D.↗

DOE OSTI2025

Development and transferability of neural-network models for plasma-surface interactions

Plasma-surface interactions are increasingly critical to modern technologies; yet, accurate molecular dynamics simulations remain limited by the capabilities of interatomic potentials. Deep Potentials (DPs) promise to revolutionize the field by providing a systematic method for producing accurate interatomic potentials. The primary challenge of DP development is selecting a dataset, which efficiently spans the set of atomic environments one expects to encounter in the subsequent molecular dynamics simulations. The computational cost of density functional theory calculations, which are the typical basis for DP development, makes it impossible to directly verify the quality of a given DP. To address this challenge, we explore the development of a deep-learned interatomic potential, “DeepREBO,” trained to reproduce the behavior of the REBO2 empirical potential, enabling direct validation of training methodology and transferability. Using an active learning framework, we begin with a minimal dataset and iteratively expand it to train a Deep Potential-Smooth Edition model that faithfully reproduces REBO2 results for 25 eV hydrogen bombardment of diamond (001), a particularly challenging case. We show that small, carefully curated datasets can outperform large, unguided ones, with effective models requiring fewer than 15 000 snapshots. Subsequent transferability tests demonstrate that while DeepREBO generalizes well to diamond (111) surfaces, performance degrades for amorphous carbon or higher-energy impacts, highlighting the need for use-case-specific training data. We also evaluate methods to improve short-range repulsion. This study outlines best practices for training robust deep potentials and underscores the importance of dataset design for predictive plasma simulations.

Ab-initio molecular dynamics↗

NASA NTRS2001

A Multiyear Dataset of SSM/I-Derived Global Ocean Surface Turbulent Fluxes

The surface turbulent fluxes of momentum, latent heat, and sensible heat over global oceans are essential to weather, climate and ocean problems. Evaporation is a key component of the hydrological cycle and the surface heat budget, while the wind stress is the major forcing for driving the oceanic circulation. The global air-sea fluxes of momentum, latent and sensible heat, radiation, and freshwater (precipitation-evaporation) are the forcing for driving oceanic circulation and, hence, are essential for understanding the general circulation of global oceans. The global air-sea fluxes are required for driving ocean models and validating coupled ocean-atmosphere global models. We have produced a 7.5-year (July 1987-December 1994) dataset of daily surface turbulent fluxes over the global oceans from the Special Sensor microwave/Imager (SSM/I) data. Daily turbulent fluxes were derived from daily data of SSM/I surface winds and specific humidity, National Centers for Environmental Prediction (NCEP) sea surface temperatures, and European Centre for Medium-Range Weather Forecasts (ECMWF) air-sea temperature differences, using a stability-dependent bulk scheme. The retrieved instantaneous surface air humidity (with a 25-km resolution) validated well with that of the collocated radiosonde observations over the global oceans. Furthermore, the retrieved daily wind stresses and latent heat fluxes were found to agree well with that of the in situ measurements (IMET buoy, RV Moana Wave, and RV Wecoma) in the western Pacific warm pool during the TOGA COARE intensive observing period (November 1992-February 1993). The global distributions of 1988-94 seasonal-mean turbulent fluxes will be presented. In addition, the global distributions of 1990-93 annual-means turbulent fluxes and input variables will be compared with those of UWM/COADS covering the same period. The latter is based on the COADS (comprehensive ocean-atmosphere data set) and is recognized to be one of the best climatological analyses of fluxes derived from ship observations.

Chou, Shu-Hsien↗

NASA NTRS1997

The Multi-Center Airborne Coherent Atmospheric Wind Sensor, MACAWS

In 1992 the atmospheric lidar remote sensing groups of the NASA Marshall Space Flight Center, NOAA Environmental Technology Laboratory, and Jet Propulsion Laboratory began a joint collaboration to develop an airborne high-energy Doppler laser radar (lidar) system for atmospheric research and satellite validation and simulation studies. The result is the Multi-center Airborne Coherent Atmospheric Wind Sensor, MACAWS, which has the capability to remotely sense the distribution of wind and absolute aerosol backscatter in the troposphere and lower stratosphere. A factor critical to the programmatic feasibility and technical success of this collaboration has been the utilization of existing components and expertise which were developed for previous atmospheric research by the respective institutions. The motivation for the MACAWS program Is three-fold: to obtain fundamental measurements of sub-synoptic scale processes and features which may be used as a basis to improve sub-grid scale parameterizations in large-scale models; to obtain similar datasets in order to improve the understanding and predictive capabilities on the mesoscale; and to validate (simulate) the performance of existing (planned) satellite-borne sensors. Examples of the latter include participation in the validation of the NASA Scatterometer and the assessment of prospective satellite Doppler lidar for global tropospheric wind measurement. Initial flight tests were made in September 1995; subsequent flights were made in June 1996 following improvements. This paper describes the MACAWS instrument, principles of operation, examples of measurements over the eastern Pacific Ocean and western United States, and future applications.

Rothermel, Jeffry↗

NASA NTRS2017

AMSR2 Soil Moisture Product Validation

The Advanced Microwave Scanning Radiometer 2 (AMSR2) is part of the Global Change Observation Mission-Water (GCOM-W) mission. AMSR2 fills the void left by the loss of the Advanced Microwave Scanning Radiometer Earth Observing System (AMSR-E) after almost 10 years. Both missions provide brightness temperature observations that are used to retrieve soil moisture. Merging AMSR-E and AMSR2 will help build a consistent long-term dataset. Before tackling the integration of AMSR-E and AMSR2 it is necessary to conduct a thorough validation and assessment of the AMSR2 soil moisture products. This study focuses on validation of the AMSR2 soil moisture products by comparison with in situ reference data from a set of core validation sites. Three products that rely on different algorithms were evaluated; the JAXA Soil Moisture Algorithm (JAXA), the Land Parameter Retrieval Model (LPRM), and the Single Channel Algorithm (SCA). Results indicate that overall the SCA has the best performance based upon the metrics considered.

microwave↗

NASA NTRSDate not supplied

Pretest Simulations of a Supersonic Mixing and Combustion Validation Experiment to Assess Sensitivities

The reliance on CFD simulations to develop, design, and optimize scramjet systems (or components) has become commonplace. This reliance inevitably hinges on the ability of the computational analyst to quantify the level of confidence in their computational results. Unfortunately, nearly all the measured data available for this assessment comes from antiquated experimental datasets, or from tests that focused on the extraction of scramjet system (or component) performance. The objective of a CFD validation experiment is to quantify the predictive accuracy of one or more of the CFD physics submodels, implying that other uncertainties related to replicating the facility flow environment (e.g., knowledge of boundary conditions) must be minimized to the extent possible. This inevitably places stringent requirements on the quality and quantity of measurements taken to accurately specify inflow, outflow, and surface conditions for the CFD simulations; in addition to the measurements taken for the validation of physics submodels. This places additional demands on the experimental process above and beyond those for test article performance assessment. A recent high speed code credibility workshop series sponsored by AFRL identified a gap in existing validation data for fundamental assessments of turbulent mixing and combustion CFD closure models at scramjet engine relevant conditions. To address this gap, engineers at AFRL have designed a coaxial jet flame configuration that will be tested at two facilities (Research Cell 19 at the Air Force Research Lab, and at Purdue University). The effort described here documents pretest simulations of this validation experiment with the goal of fleshing out the extent of the facility flowpath that must be included to adequately reproduce the facility test section flow environment. The findings indicate that the flow around the support structure for the fuel injection centerbody upstream of the facility nozzle generates disturbances that persist throughout the nozzle expansion process; corrupting the azimuthal symmetry that was desired in the fuel/air mixing region of the test section. Simulations without this support structure maintained a high degree of azimuthal symmetry up until the fuel injection plane. However, even in this scenario the azimuthal symmetry was not maintained once the centerbody boundary layer transitioned to a wake flow downstream of the fuel injection plane.

CFD↗

NASA NTRSDate not supplied

Pretest Simulations of a Supersonic Mixing and Combustion Validation Experiment to Assess Sensitivities

The reliance on CFD simulations to develop, design, and optimize scramjet systems (or components) has become commonplace. This reliance inevitably hinges on the ability of the computational analyst to quantify the level of confidence in their computational results. Unfortunately, nearly all the measured data available for this assessment comes from antiquated experimental datasets, or from tests that focused on the extraction of scramjet system (or component) performance. The objective of a CFD validation experiment is to quantify the predictive accuracy of one or more of the CFD physics submodels, implying that other uncertainties related to replicating the facility flow environment (e.g., knowledge of boundary conditions) must be minimized to the extent possible. This inevitably places stringent requirements on the quality and quantity of measurements taken to accurately specify inflow, outflow, and surface conditions for the CFD simulations; in addition to the measurements taken for the validation of physics submodels. This places additional demands on the experimental process above and beyond those for test article performance assessment. A recent high speed code credibility workshop series sponsored by AFRL identified a gap in existing validation data for fundamental assessments of turbulent mixing and combustion CFD closure models at scramjet engine relevant conditions. To address this gap, engineers at AFRL have designed a coaxial jet flame configuration that will be tested at two facilities (Research Cell 19 at the Air Force Research Lab, and at Purdue University). The effort described here documents pretest simulations of this validation experiment with the goal of fleshing out the extent of the facility flowpath that must be included to adequately reproduce the facility test section flow environment. The findings indicate that the flow around the support structure for the fuel injection centerbody upstream of the facility nozzle generates disturbances that persist throughout the nozzle expansion process; corrupting the azimuthal symmetry that was desired in the fuel/air mixing region of the test section. Simulations without this support structure maintained a high degree of azimuthal symmetry up until the fuel injection plane. However, even in this scenario the azimuthal symmetry was not maintained once the centerbody boundary layer transitioned to a wake flow downstream of the fuel injection plane.

CFD↗

DOE OSTI2025

Foundational Dataset for Developing Large-Sample Stream Temperature Models in the Conterminous United States

This dataset provides inputs, evaluation results, and trained weights from a large-sample Long Short-Term Memory (LSTM) model designed to predict daily stream temperatures across unregulated river reaches in the conterminous United States (CONUS). It includes dynamic meteorological and hydrologic forcings, static physiographic attributes, and model outputs from cross-validation experiments spanning 300 basins. It supports reproducible modeling, direct application for new basins, and provides data suitable for integration with reservoir and river simulations under current and future climates. It contains two .zip files described below · RQ-AI_runs.zip: Model outputs from 10-fold cross-validation experiments, including observed and predicted daily stream temperatures, along with test performance metrics for water years 2017–2019. Two versions are included: 1. Model trained and validated using subbasin-area weighted dynamic features. 2. Model trained and validated using whole-basin area weighted dynamic features. · RQ-AI_inputs.zip: Collection of all formatted dynamic and static predictor datasets (meteorological, hydrologic, and physiographic features) used in model training and analysis. Detailed instructions and data structure is held at the following GitLab repository: https://code.ornl.gov/tempwise/training.

Gomez-Velez, Jesus [Oak Ridge National Laboratory ↗

DOE OSTI2024

Geometry-complete diffusion for 3D molecule generation and optimization

Abstract Generative deep learning methods have recently been proposed for generating 3D molecules using equivariant graph neural networks (GNNs) within a denoising diffusion framework. However, such methods are unable to learn important geometric properties of 3D molecules, as they adopt molecule-agnostic and non-geometric GNNs as their 3D graph denoising networks, which notably hinders their ability to generate valid large 3D molecules. In this work, we address these gaps by introducing the Geometry-Complete Diffusion Model (GCDM) for 3D molecule generation, which outperforms existing 3D molecular diffusion models by significant margins across conditional and unconditional settings for the QM9 dataset and the larger GEOM-Drugs dataset, respectively. Importantly, we demonstrate that GCDM’s generative denoising process enables the model to generate a significant proportion of valid and energetically-stable large molecules at the scale of GEOM-Drugs, whereas previous methods fail to do so with the features they learn. Additionally, we show that extensions of GCDM can not only effectively design 3D molecules for specific protein pockets but can be repurposed to consistently optimize the geometry and chemical composition of existing 3D molecules for molecular stability and property specificity, demonstrating new versatility of molecular diffusion models. Code and data are freely available on GitHub .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗