Assessment of classification results of welding defects on ultrasonic testing signals in a cross-dataset setting
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Miorelli, Roberto [Université Paris-Saclay]↗
SEARCH · Search NASA
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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BINSIMDB: Benchmark Dataset Construction for Fine-Grained Binary Code Similarity Analysis
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Zuo, Fei↗
Clustering redshift distribution calibration of weak lensing surveys using the DESI-DR1 spectroscopic dataset
We estimate the source redshift distribution of current weak lensing surveys by applying the clustering-based redshift calibration technique, using the galaxy redshift sample provided by the Dark Energy Spectroscopic Instrument Data Release 1 (DESI-DR1). We cross-correlate the Bright Galaxy Survey (BGS), Luminous Red Galaxies (LRGs) and Emission Line Galaxies (ELGs) from DESI, within the redshift range $0.1 < z < 1.6$, with overlapping tomographic source samples from the Dark Energy Survey (DES), Kilo-Degree Survey (KiDS), and Hyper Suprime-Cam (HSC) survey. Using realistic mock catalogues, we test the stability of the clustering-redshift signal to fitting scale, reference-sample choice, and the evolution of source galaxy bias, and we explicitly model and marginalise over magnification contributions, which become non-negligible at $z \gtrsim 1$ due to the depth of the DESI ELG sample. We then compare the resulting bias-weighted redshift distributions to those calibrated using self-organising map (SOM) techniques, finding agreement within uncertainties for all surveys and tomographic bins. Our results demonstrate that clustering redshifts enabled by DESI's unprecedented spectroscopic sample provides a robust, complementary, and independent constraint capable of reducing one of the dominant systematic uncertainties in weak lensing cosmology.
Ruggeri, R. [Queensland U.]↗
A LASER POWDER BED FUSION ADDITIVE MANUFACTURING CHARACTERIZATION APPROACH AND DATASET HIGHLIGHTING IMPLICATIONS FOR CROSS-PLATFORM PERFORMANCE CONSISTENCY
Additive Manufacturing (AM) has remained a rapidly growing technology over the past decade, which affords many benefits. However, there is one main hinderance to widespread adoption: Products produced on one Laser Powder Bed Fusion (LPBF) AM system can vary in mechanical performance from those produced on another system. This is due to the fact that while LPBF AM system is producing a product’s shape, it is also producing the product’s material. Due to the complex and dynamic nature of LPBF, items fabricated on one system can be different in terms of dimensions, microstructure and quality compared to items fabricated on a different make or model system. This lack of cross-platform performance consistency makes widespread adoption challenging. This work was created to help understand the variation between different Laser Powder Bed Fusion (LPBF) Additive Manufacturing (AM) systems across different manufacturers, models, and users, and to provide insight into how to ensure product consistency regardless of system selection.
36 MATERIALS SCIENCE↗
The BRIAR Dataset: A Comprehensive Whole-Body Biometric Recognition Benchmark at Extreme Distances and Altitudes (Collections 1-6)
The Biometric Recognition and Identification at Altitude and Range (BRIAR) program aims to extend biometric capabilities into severe operational environments characterized by long ranges, atmospheric turbulence, and elevated viewpoints. This paper introduces the program’s two final government collections expanding activities, environments, viewpoints, distances, and modalities, and adding appearance and environmental stressors. We refine curation/evaluation and include sequestered subsets to support controlled assessments. These updates strengthen BRIAR as a comprehensive resource for whole-body, face, and gait recognition at altitude and range, while maintaining privacy-first practices.
Yoon, Rocky [ORNL] (ORCID:0009000491499165)↗
A Direct Comparison of Resistivity Models from Helicopter Transient Electromagnetic and Magnetotelluric Datasets Collected over a Blind Geothermal System in East Hawthorne, Nevada, USA
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Folsom, Matthew↗
HydraGNN_Predictive_GFM_2026 - Ensemble of predictive graph foundation models for atomistic materials modeling
This release contains data and parameters of HydraGNN-based graph foundation models trained as a result of the work published in the pre-print "Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data" by M. Lupo Pasini et al. (https://arxiv.org/abs/2604.15380). We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campaigns in FP64 and promote the top-performing message-passing models to sustained 2,048-node training, yielding a PaiNN-based lead model. The version of HydraGNN used to generate the outputs provided in this release is HydraGNN v5.0 (https://github.com/ORNL/HydraGNN/releases/tag/v5.0) The list of datasets used for the training of the graph foundation model is the following: 1) Alexandria [1] 2) ANI1x [2] 3) MPTrj [3] 4) Open Catalyst 2020 (OC20) [4] 5) Open Catalyst 2022 (OC22) [5] 6) Open Catalyst 2025 (OC25) [6] 7) Open Direct ir Capture 2023 (ODAC23) [7] 8) Open Materials 2024 (OMat24) [8] 9) Open Molecules 2025 (OMol25) [9] 10) OMol25-neutral (subset of OMol25 that contains only molecules with zero total charge) 11) OMol25-non-neutral (subset of OMol25 that contains only molecules with non-zero total charge) 12) Open Polymers 2026 (OPoly2026) [10] 13) Nabla2DFT [11] 14) QCML [12] 15) QM7X [reference 13] 16) transition1x [14] Dataset references: [1] J. Schmidt et al., “A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals,” Scientific Data, vol. 9, p. 64, 2022. [2] J. S. Smith et al., “The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules,” Scientific Data, vol. 7, p. 134, 2020. [Online]. Available: https: //www.nature.com/articles/s41597-020-0473-z [3] A. Jain et al., “Commentary: The Materials Project: A materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no. 1, p. 011002, 07 2013. [Online]. Available: https://doi.org/10.1063/1.4812323 [4] L. Chanussot et al., “Open catalyst 2020 (oc20) dataset and community challenges,” ACS Catalysis, vol. 11, no. 10, pp. 6059–6072, 2021. [Online]. Available: https://doi.org/10.1021/acscatal.0c04525 [5] K. Tran et al., “Open catalyst 2022 (oc22) dataset and challenges for oxidation electrocatalysts,” ACS Catalysis, vol. 13, no. 5, pp. 3066–3084, 2023. [Online]. Available: https://doi.org/10.1021/acscatal.2c05426 [6] S. J. Sahoo et al., “The open catalyst 2025 (oc25) dataset and models for solid-liquid interfaces,” arXiv preprint arXiv:2509.17862, 2025. [Online]. Available: https://arxiv.org/abs/2509.17862 [7] A. Sriram et al., “The open DAC 2023 dataset and challenges for sorbent discovery in direct air capture,” ACS Central Science, vol. 10, no. 5, pp. 923–941, 2024. [8] L. Barroso-Luque et al., “Open materials 2024 (omat24) inorganic materials dataset and models,” 2024. [Online]. Available: https://arxiv.org/abs/2410.12771 [9] D. S. Levine et al., “The open molecules 2025 (OMol25) dataset, evaluations, and models,” 2025. [Online]. Available: https://arxiv.org/abs/2505.08762 [10] D. S. Levine et al., The open polymers 2026 (OPoly26) dataset and evaluations,” arXiv preprint arXiv:2512.23117, 2025. [Online]. Available: https://arxiv.org/abs/2512.23117 [11] K. Khrabrov et al., “Nabla2dft: A universal quantum chemistry dataset of drug-like molecules and a benchmark for neural network potentials,” in NeurIPS 2024 Datasets and Benchmarks Track, 2024. [Online]. Available: https://openreview.net/forum?id=ElUrNM9U8c [12] S. Ganscha et al., “The QCML dataset, quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations,” Scientific Data, vol. 12, p. 406, 2025. [13] J. Hoja et al., “QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules,” Scientific Data, vol. 8, p. 43, 2021. [Online]. Available: https://www.nature.com/articles/s41597-021-00812-2 [14] M. Schreiner et al., “Transition1x - a dataset for building generalizable reactive machine learning potentials,” Scientific Data, vol. 9, p. 779, 2022. The folder "datasets_ADIOS2_format" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "datasets_ADIOS2_format" directory contains 2 sub-directories, one for the version "v1" of the datasets and one for the version "v2" of the datasets. The version "v1" of the datasets provides values of the total energy as they are extracted from the original data as it was released by the respective institutions. The version "v2" of the datasets provides values of the energy that have been realigned. The realignment was performed by training a linear regression model that predicts the total energy as a function of the chemical composition of the atomistic structure, and then subtract such prediction from the original value of the total energy. Both folders "v1" and "v2" contain 16 sub-directories, each corresponding to an ADIOS2-formatted dataset The folder "DeepHyper-results" contains the configurational files and model's parameters for all the 186 HPO trials that were successfully completed by the scalable hyperparameter optimization (HPO) runs on Frontier. The content of the folder "DeepHyper-results" I structured as follows: 1) task-list.txt: list of mpnn name, jobid, and deephyper task id 2) gfm_${MPNN}_${JOBID}_0.${TASKID}: run directory with checkpoint files 3) gfm_${MPNN}: deephyper summary directory (*.csv) for each specific MPNN type 4) deephyper-experiment-${JOBID}: output and error logs for each job The file "deephyper-sorted.csv" contains the details of each HydraGNN model built and tested by HPO, obtained by merging the (*.csv) filed from each HPO run executed. Out of all the HPO trials, we selected 10 to continue the training of the respective HydraGNN models. Due to limited computational budget available in the LRN070 allocation we could not complete the training till convergence for all these 10 selected models. The folder "models" contains multiple sub-folders, one per each HydraGNN model trained. Each model sub-folder contains the parameters of each HydraGNN model, with multiple checkpoint-restarts. The list of sub-folders are as follows: 1) multidataset_hpo-BEST1-fp64 2) multidataset_hpo-BEST2-fp64 3) multidataset_hpo-BEST3-fp64 4) multidataset_hpo-BEST4-fp64 5) multidataset_hpo-BEST5-fp64 6) multidataset_hpo-BEST6-fp64 7) multidataset_hpo-BEST7-fp64 8) multidataset_hpo-BEST8-fp64 9) multidataset_hpo-BEST9-fp64 10) multidataset_hpo-BEST10-fp64 Within each one of these folders, additional auxiliary log files are provided with descriptions about how the training proceeded. The lead PaiNN-model is contained inside "multidataset_hpo-BEST6-fp64". The file "mlp_branch_weights" contains the parameters of the multi-layer perceptron (MLP) used to reconcile the predictions of the 16 output decoding heads of the HydragNN architectures. The MLP takes in input the chemical composition of the atomistic structure and predicts averaging weights to linearly mix the predictions of each output decoding head toward consolidating them into a single one. The folder "1.1billion-structure-inference" contains 1.1 billion atomistic structures randomly generated. Each structures is associated with energy and forces predicted with the lead-PaiNN model combined with the MLP model for reconciliation of the multi-branch predictions generated by the 16 output decoding heads. The folder "1.1billion-structure-inference" contains 9,300 (*.tar.gz) subdirectories, one per Frontier compute node used to execute the inference at exascale. Once uncompressed, each (*.tar.gz) subdirectory contains an ADIOS2 (*.bp) file container, where each atomistic structure is stored as a PyTorch-Geometric Data object. The file "export_dataset_environment_variables.sh" contains the environment variables that need to be set before running the HydraGNN code to reproduce the results provided in this dataset release. The code that can be used to load the ADIOS2 files, load HydraGNN models, and run inference is available at: https://github.com/ORNL/HydraGNN/releases/tag/v5.0
36 MATERIALS SCIENCE↗
Hydropower Infrastructure - LAkes, Reservoirs, and RIvers (HILARRI), v4
HILARRI is a database of links between major datasets of operational hydropower dams and powerplants, and inland water bodies. These connections are critical for conducting large-scale analysis of hydropower infrastructure and their associated natural and engineered water systems. Features include: – Dams from the National Inventory of Dams (2025) and the Global Reservoir and Dam Database (GRanD v1.3) – Hydropower plants from the Existing Hydropower Assets dataset (EHA 2025) – Power plants that are listed in the 2025 U.S. Hydropower Development Pipeline Data or were listed in previous versions of the dataset These hydropower infrastructure features are linked to several major datasets that provide hydrologic and hydraulic information relevant for analysis of hydropower systems that includes the integral water resources. That information comes from: – Products from the National Hydrography Dataset (NHD) – NHDPlusV2 Medium Resolution river network flowlines, – NHD waterbodies (limited to lakes and reservoirs), – NHD Watershed Boundary Dataset (HUC12-level for the Conterminous United States (CONUS)) – NHD High Resolution waterbodies – HydroLAKES water bodies (lakes and reservoirs) – LAGOS-US lakes and reservoirs – EPA National Lakes Assessment (2007, 2012, 2017, and 2022) – The Reservoir Sedimentation Database (RESSED) – EPA SuRGE sampling locations Unique identifiers are used to facilitate joining to the original full datasets. For example, characteristics of NHD flowlines such as estimated average flow rate can be joined from the NHDPlusV2 dataset to a dam or power plant listed in HILARRI based on the ID field, “COMID”, that is common to both datasets. HILARRI only includes basic information about identifiers, location, and data quality or usage notes. It does not contain the attributes or time series data associated with these sites. The HILARRI dataset incorporates information from several datasets to facilitate more effective and accurate analysis of hydropower infrastructure and their associated waterbodies. For example, dams were checked against the most recent American Rivers Dam Removal Database to identify and flag facilities that may no longer exist. Additionally, dams that are listed multiple times in the NID are identified and flagged to avoid double-counting when analyzing and summarizing information. Other quality flags include certainty of operational hydropower (i.e., if one or more datasets indicates hydropower at a particular location), whether an associated water body is accurate or composed of multiple polygons, or whether there is a known issue with reported characteristics in one of the underlying datasets. These additional data flags are designed to increase confidence in data usage for individual to large-scale analyses.
Hansen, Carly [ORNL] (ORCID:0000000193280838)↗
HydroFish: freshwater fish co-occurrence with hydropower plants and non-powered dams in conterminous United States sub-basins
The HydroFish dataset lists all existing hydropower plants (EHAs) and non-powered dams (NPDs; ≥ 0.001 MW potential nominal capacity), delineates the hydrologic sub-basins in which they are situated, and then lists all freshwater fish species reported to occur in those sub-basins. This dataset was compiled using the HydroBio dataset (https://hydrosource.ornl.gov/data/datasets/hydrobio/) and contains 24 total variables that describe hydrologic sub-basins, each unique EHA (plant ID and name, geographic coordinates, permit type, capacity, etc.) and NPD (ID value, known names, geographic coordinates, and estimated potential nominal capacity), and freshwater fish species in the sub-basin (common and scientific name, origin, and migratory and threat status). The HydroBio dataset was built using Oak Ridge National Laboratory’s Existing Hydropower Assets Dataset (2024 version) and Non-powered Dam Technical Potential Dataset (2024 version), and NatureServe’s fish species distribution dataset (2023 version). The dataset also contains summary variables that report the unique number of EHAs, NPDs, and freshwater fish species per sub-basin. The HydroFish dataset contains two unique data files: 1) a .csv metadata file describing the dataset variables, and 2) a .csv data file containing the actual dataset. Note that there may be many rows per unique existing hydropower plant or non-powered dam given that distinct species are listed per existing plant or NPD per sub-basin. The dataset is downloadable as a zip file containing the metadata and dataset files.
Bozeman, Bryan [Oak Ridge National Laboratory (ORN↗
Phasor-Measurement-Unit-Based Data Analytics Using Digital Twin and PhasorAnalytics Software
A major objective of this project was to apply GE’s commercial machine learning and data analytics toolsets to large-scale, real-world, anonymized Phasor Measurement Unit (PMU) datasets in order to extract signatures, correlated and/or causal factors, and precursor patterns associated with significant power system phenomena. The project had a particular emphasis on extraction of insights relevant to asset health monitoring, real-time load modeling and cybersecurity monitoring. Additionally, the team was directed to undertake a comprehensive data quality analysis for the provided datasets and encouraged to estimate the ‘machine-learning readiness’ of the datasets by documenting any major obstacles to the application of commercial machine learning algorithms. To accomplish the aforementioned objectives, the project team’s work centered around the identification of key event signatures and application of the identified event signatures for event detection and event classification. The industry-validated, semi-supervised machine learning strategy employed for event signature identification involved several major tasks, including data-preprocessing, generation of an overabundance of features, normal data identification, normality modeling, and event signature identification through a methodical, quantitative ranking of features in order of relevance to each studied event type. Throughout the project, data quality issues and mitigation techniques were investigated. In this report, insights are provided regarding the readiness of the provided synchrophasor datasets for application of machine learning and data analytics. The methodologies employed for this technical strategy are summarized in this report. With regards to data preprocessing and feature generation, the provided Training and Test Datasets were ingested into GE’s big data environment. Subsequently, the team applied bad data cleansing and data imputation scripts, event detection scripts, and application programming interfaces (APIs) to the datasets for convenient data access. The project team completed development and validation of dozens of physics-based, statistics-based and transformation-based feature functions used for the extraction of over 60 synchrophasor features. Using a new parallel feature generation technology developed on this project, over 60 features have been rapidly generated for the full two years’ worth of Training and Test Dataset data associated with both the Eastern and Western interconnects. Even accommodating for temporal down-sampling inherent to the feature extraction procedure, this parallel feature generation activity resulted in a massive feature set with a storage requirement approximately equal to that of the raw training dataset itself. With regards to normal data identification and normality modeling, a normality model was built using the feature data extracted from the Training Dataset and iteratively refined subsequent to incremental adjustments and expansions of the Training Dataset feature data. With respect to event characterization and signature identification, an event signature identification pipeline was developed and used in conjunction with the normality model to identify over 15 event signatures for key event categories within the Training Dataset. The identified event signatures were used to characterize hundreds of key events in terms of relative severity, duration, and location of the event. An investigation was undertaken to identify correlated and causal factors involved in transformer events. A separate investigation into temporal trends in ring-down analysis results was undertaken to determine possible associations between system dynamics and various other factors such as loading, season or year. To validate the identified event signatures, additional work was undertaken to develop signature-based anomaly detection and classification tools suitable for convenient application to the synchrophasor datasets. The anomaly detection and classification tools, suitable for online application, were then applied to the entirety of the Eastern Interconnect Training and Test Datasets. Performance of the event detection and classification tools was evaluated upon receipt of the Test Dataset event logs (i.e., the labels for events contained in the Test Dataset), and promising results were obtained despite several challenges (documented herein) associated with application of supervised or semi-supervised machine learning methods to large-scale, anonymized datasets. Finally, the detection and classification tools were used to detect, classify, and characterize thousands of new events not included in the original event logs provided by the DOE within both the Training and Test Datasets.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Sustainable Data Evolution Technology (SDET) for Power Grid Optimization (Final Report)
This project develops an innovative sustainable data evolution technology (SDET) to create open-access power grid datasets and facilitate updates to these datasets by the power grid community. The lack of open-access, realistic large-scale datasets significantly limits the ability of researchers, developers and ultimately end users to develop, benchmark and compare new methods and tools for optimizing the operation and planning of the grid, which leads to slow adoption by end users. Available open datasets include the IEEE sponsored 14-300 bus transmission test cases and distribution test feeders, the Edinburgh Power Systems Test Case Archive (39-2224 buses), and the Polish cases (2383-3375 buses) available with MATPOWER. These datasets serve certain purposes, but for power grid optimization, they are insufficient in one or more of these aspects: 1) they are too small; 2) they are incomplete in both models and scenarios for optimization purposes; and 3) they are static and are not keeping up with grid needs. The SDET technology delivers large-scale realistic datasets and data-creation tools capable of generating new datasets. We work closely with the Category-2 data repository project awarded by the same GRID DATA program. The generated datasets and data creation tools are compatible with and available through the data repository. The objective is to make this a sustained effort within and beyond the ARPA-E GRID DATA program so that the datasets can evolve over time and meet the current and future needs for power grid optimization and potentially other applications in power grid operation and planning. The novel and disruptive features of SDET differentiate itself from prior work in the following aspects: 1) SDET derives features and metrics for both transmission and distribution (T&D) systems by analyzing many public and private datasets provided by our industry partners National Rural Electric Cooperative Association (NRECA) and PJM Interconnection (PJM). 2) SDET develops data-creation tools and use these tools to generate large-scale open-access realistic datasets that comply with the metrics for both T&D systems. 3) SDET validates the created datasets using industry tools provided by our vendor partner GE Energy Solution. The data creation tools, as well as the created datasets, are integrated into the data repository (DR. POWER) funded by ARPA-E GRID DATA program in Category 2. Users can use the datasets and access these data creation tools to create and update datasets, thus datasets can evolve per user requirements and power grid development. The SDET is a novel and disruptive technology compared to current ad hoc and static dataset generation. It is expected the SDET technology will fundamentally enhance the development, assessment, and adoption of new methods and tools for power grid optimization and other applications, which in turn would significantly improve the reliability, resiliency, and efficiency of the power grid – a major ARPA-E mission objective.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Data for "Genetics of flooding tolerance in an F2 Miscanthus sacchariflorus ssp. lutarioriparius × M. sinensis population"
This dataset contains all data and supplementary materials from "Genetics of flooding tolerance in an F2 Miscanthus sacchariflorus ssp. lutarioriparius × M. sinensis population". 1. The dataset S1 table contains the raw phenotypic data collected during the experiment. 2. The dataset S2 table contains the LSmean values for the 24 traits studied. 3. The dataset S3 table contains the TASSEL GBSv2 map, marker information, and genotype data used for mapping. 4. The dataset S4 table contains information on candidate genes found in each of the QTL intervals. 5. The dataset S5 table contains the GO annotations and KEGG enrichment analyses for those candidate genes. 6. The dataset S6 table contains information on the sequences used to classify AP2 ERF transcription factors. 7. The dataset S7 table contains information on AP2 ERF orthologs between Miscanthus and rice based on synteny. 8. Supplementary file 1 contains the ANOVA results using the raw phenotypic data collected from protocol "A". 9. Supplementary file 2 contains the ANOVA results using the raw phenotypic data collected from protocol "B". 10. Supplementary file 3 contains notes on the comparison of SNP calling methods. 11. Supplementary file 4 is a script for analyzing candidate genes found in QTL intervals.
Miscanthus, flood, partial submergence, complete s↗
CONUS-wide Projected Flood Frequency and Uncertainty Estimates, Version 1.0
This dataset presents a large-ensemble of CONUS-wide projected flood frequency and uncertainty estimates across ~2.7 million NHDPlusV2 river reaches over the CONUS. The framework producing this dataset leverages a multi-model, uncertainty-aware modeling framework that allows evaluating shifts in flood frequences at the stream reach level across the CONUS. CONUS-wide ensemble streamflow projections generated from hydrologic simulations driven by downscaled and bias-corrected Coupled Model Intercomparison Project Phase 6 (CMIP6) outputs are used to derive these flood frequency and uncertainty estimates over the period 1980 - 2099. A spatially consistent regional L-moment algorithm is applied across clusters defined by the US Hydrologic Unit Code Subregions (HUC4s and HUC8s) and NHDPlusV2 stream orders to estimate flood frequencies. The dataset also includes at-site based flood estimates that allow for the comparison between local and regional approach-based estimates, assess projected changes, and characterize their uncertainties. For more reliable estimation of rare flood frequencies such as 500 and 1000-year return periods, super-ensemble based estimates are also included in the dataset. This dataset is derived to support the "Impact-Informed Dam Safety Risk Assessment for Securing Hydropower Assests" project for the US Department of Energy (DOE) Hydropower and Hydrokinetic Office (H2O). For further details, refer to Kao et al. (2022), Ghimire et al. (2023), Ghimire et al. (2025), and Hosking and Wallis (1997).
Ghimire, Ganesh [ORNL] (ORCID:0000000242843941)↗
Observations for Model Intercomparison Project (Obs4MIPs): status for CMIP6
The Observations for Model Intercomparison Project (Obs4MIPs) was initiated in 2010 to facilitate the use of observations in climate model evaluation and research, with a particular target being the Coupled Model Intercomparison Project (CMIP), a major initiative of the World Climate Research Programme (WCRP). To this end, Obs4MIPs (1) targets observed variables that can be compared to CMIP model variables; (2) utilizes dataset formatting specifications and metadata requirements closely aligned with CMIP model output; (3) provides brief technical documentation for each dataset, designed for nonexperts and tailored towards relevance for model evaluation, including information on uncertainty, dataset merits, and limitations; and (4) disseminates the data through the Earth System Grid Federation (ESGF) platforms, making the observations searchable and accessible via the same portals as the model output. Taken together, these characteristics of the organization and structure of obs4MIPs should entice a more diverse community of researchers to engage in the comparison of model output with observations and to contribute to a more comprehensive evaluation of the climate models. At present, the number of obs4MIPs datasets has grown to about 80; many are undergoing updates, with another 20 or so in preparation, and more than 100 are proposed and under consideration. A partial list of current global satellite-based datasets includes humidity and temperature profiles; a wide range of cloud and aerosol observations; ocean surface wind, temperature, height, and sea ice fraction; surface and top-of-atmosphere longwave and shortwave radiation; and ozone (O 3 ), methane (CH 4 ), and carbon dioxide (CO 2 ) products. A partial list of proposed products expected to be useful in analyzing CMIP6 results includes the following: alternative products for the above quantities, additional products for ocean surface flux and chlorophyll products, a number of vegetation products (e.g., FAPAR, LAI, burned area fraction), ice sheet mass and height, carbon monoxide (CO), and nitrogen dioxide (NO 2 ). While most existing obs4MIPs datasets consist of monthly-mean gridded data over the global domain, products with higher time resolution (e.g., daily) and/or regional products are now receiving more attention. Along with an increasing number of datasets, obs4MIPs has implemented a number of capability upgrades including (1) an updated obs4MIPs data specifications document that provides additional search facets and generally improves congruence with CMIP6 specifications for model datasets, (2) a set of six easily understood indicators that help guide users as to a dataset's maturity and suitability for application, and (3) an option to supply supplemental information about a dataset beyond what can be found in the standard metadata. With the maturation of the obs4MIPs framework, the dataset inclusion process, and the dataset formatting guidelines and resources, the scope of the observations being considered is expected to grow to include gridded in situ datasets as well as datasets with a regional focus, and the ultimate intent is to judiciously expand this scope to any observation dataset that has applicability for evaluation of the types of Earth system models used in CMIP.
54 ENVIRONMENTAL SCIENCES↗
Stratospheric aerosol forcing for CMIP7 – Part 1: optical properties for pre-industrial, historical, and scenario simulations
Stratospheric aerosols, most of which originate from explosive volcanic sulfur emissions into the stratosphere, are a key natural driver of climate variability. They are thus a forcing provided by the Coupled Model Intercomparison Project (CMIP) Climate Forcings Task Team to climate modelling groups participating in phase 7 of CMIP. For the historical period, we provide two datasets covering 1750–2023: (i) a volcanic upper tropospheric-stratospheric sulfur emission dataset, documented in a companion paper; and (ii) a stratospheric sulfate aerosol optical property dataset, documented in this paper. For the satellite era (from 1979 onwards), stratospheric aerosol optical properties are derived from the Global Space-based Stratospheric Aerosol Climatology (GloSSAC) dataset. For the pre-satellite era (1750–1978), optical properties are derived from our volcanic SO 2 emission dataset using a new version of the reduced-complexity volcanic aerosol model Easy Volcanic Aerosol (Height) (EVA_H v2). A background, non-volcanic stratospheric aerosol climatology is derived from the 1998–2001 period with a trend over 1850–1978 accounting for increasing anthropogenic aerosols. A monthly stratospheric aerosol climatology is derived from the 1850–2021 average for both pre-industrial and scenario (future) simulations, with a 9-year ramp over 2022–2030 for scenario simulations to ensure a smooth transition from the historical period. CMIP7 simulations should use version 2.2.1 of our pre-industrial and historical datasets, and version 2.2.2 of our scenario dataset. Our methodology to produce historical aerosol optical properties significantly differs from CMIP6 for the pre-satellite era, and the resulting forcings in turn largely differ. In particular, the CMIP6 dataset was mostly based on the sparse and uncertain pyrheliometer record, which resulted in strongly underrepresented emissions from small-to-moderate magnitude eruptions. The resulting bias is addressed in CMIP7, which is entirely emission-derived in the pre-satellite era and uses more recent ice-core-based volcanic sulfur emission inventories than CMIP6. Our approach results in an overall larger volcanic aerosol forcing for CMIP7, with the 1850–2014 mean mid-visible global mean stratospheric aerosol optical depth (SAOD) in CMIP7 (0.0138) being 29 % higher than in CMIP6 (0.0107). The pre-industrial mean of the same variable is 26 % higher in CMIP7 (0.0135, derived from the historical 1850–2021) than CMIP6 (0.0107, derived from the historical 1850–2014 mean). Using a reduced-complexity climate model, we simulate a global mean surface temperature that is 0.07 °C colder for 1850–1900 when using the CMIP7 dataset instead of CMIP6, whereas 2000–2014 is 0.03 °C warmer in CMIP7. Our dataset also exhibits lower forcing for 1960–1980, resulting in temperatures 0.06 °C warmer when averaged over 1960–1990, a period for which CMIP6 climate models exhibit a cold bias. Given the large uncertainties characterizing the dataset, in particular for the pre-satellite era, we advise against treating the CMIP7 or CMIP6 dataset as uniquely superior for any specific year and highlight the need for further evaluation. We conclude the study by discussing sources of uncertainty for the dataset, future research avenues to improve it, as well as requirements to operationalize the production of the dataset, i.e. extend it and update it on an annual basis instead of every 5–7 years following CMIP cycles.
Aubry, Thomas J. [Univ. of Exeter, Devon (United K↗
Anomalies in the topology of the temperature fluctuations in the cosmic microwave background: An analysis of the NPIPE and FFP10 data releases
We present a topological analysis of the temperature fluctuation maps from the Planck 2020 Data Release 4 NPIPE dataset and the Planck 2018 Data Release 3 FFP10 dataset. We performed a multiscale analysis in terms of the homology characteristics of the maps, invoking relative homology to account for the analysis in the presence of masks. We performed our analysis for a range of smoothing scales spanning sub- and super-horizon scales corresponding to a full width at half maximum (FWHM) of 5',10',20',40',80',160',320', and 640', and employed simulations based on the standard model for comparison, which assumes the initial fluctuation field to be an isotropic and homogeneous Gaussian random field. Examining the behavior of topological components, represented by the 0D homology group, we find the observations to be approximately 2σ or less deviant from the simulations for all resolutions and scales for the NPIPE dataset. For the FFP10 dataset, we detect a 2.96σ deviation between the observations and simulations at N = 128, FWHM = 80'. For the topological loops, represented by the first homology group, the simulations and observations are consistent within 2σ for most resolutions and scales for both the datasets. However, for the NPIPE dataset, we observe a high deviation between the observation and simulations in the number of loops at FWHM = 320', but at a low dimensionless threshold ν = –2.5. Under a Gaussian assumption, this would amount to a deviation of ~4σ. However, the distribution in this bin is manifestly non-Gaussian and does not obey Poisson statistics either. In the absence of a true theoretical understanding, we simply note that the significance is higher than what may be resolved by 600 simulations, yielding an empirical p-value of at most 0.0016. Specifically in this case, our tests indicate that the numbers arise from a statistically stable regime, despite being based on small numbers. For the FFP10 dataset, the differences are not as strong as for the NPIPE dataset, indicating a 2.77σ deviation at this resolution and threshold. The Euler characteristic, which is the alternating sum of the ranks of relative homology groups, reflects the deviations in the components and loops. To assess the significance of combined levels for a given scale, we employed the empirical and theoretical versions of the χ 2 test as well as the nonparametric Tukey depth test. Although all statistics exhibit a stable distribution, we favor the empirical version of the χ 2 test in the final interpretation, as it indicates the most conservative differences. For the NPIPE dataset, we find that the components and loops differ at more than 95%, but agree within the 99% confidence level with respect to the base model at N = 32, FWHM = 320'. The Euler characteristic at this resolution displays a per mil deviation. In contrast, the FFP10 dataset shows that the observations are consistent with the base model within the 95% confidence level, at this and smaller scales. This is consistent with the observations of the Planck analysis pipeline via Minkowski functionals. For the largest smoothing scale, N = 16, FWHM = 640', both datasets exhibit an anomalous behavior of the loops, where FFP10 data exhibit a deviation that is larger by an order of magnitude than that of the NPIPE dataset. In contrast, the values for the topological components and the Euler characteristic agree between observations and model to within a confidence level of 99%. However, for the largest scales, the statistics are based on low numbers and may have to be regarded with caution. Even though both datasets exhibit mild to significant discrepancies, they also exhibit contrasting behaviors at various instances. Therefore, we do not find it feasible to convincingly accept or reject the null hypothesis. Disregarding the large-scale anomalies that persist at similar scales in WMAP and Planck, observations of the cosmic microwave background are largely consistent with the standard cosmological model within 2σ.
79 ASTRONOMY AND ASTROPHYSICS↗
ORNL_AISD_DL-HLgap
This dataset provides supplementary molecular dataset of Deep Learning Workflow for the Inverse Design of Molecules with Specific Optoelectronic Properties. The dataset comprises three main directories such as GDB-9_dataset, Low_HL_Gap_dataset, and High_HL_Gap_dataset which individually has csv files, smiles_txt files, pdb files and xyz files containing information of molecular structures, properties and coordinates generated from deep learning workflow using generative model, surrogate model and DFTB calculation results. GDB-9_dataset contains the molecular data extracted from the original GDB-9 dataset with additional data of DFTB HL gap, surrogate HL gap and molecular property analysis. (the number of atoms, aromaticity and double bond equivalent) Low_HL_Gap_dataset and High_HL_Gap_dataset contains series of dataset for different generations with further split to train and test dataset that were obtained from the iterative workflow described in the manuscript. Additional directory Chemiscope_visualization in Low_HL_Gap_dataset directory contains compressed json files to visualize molecules using chemiscope.org page or application to help readers examine generated molecules.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Selecting XFEL single-particle snapshots by geometric machine learning
A promising new route for structural biology is single-particle imaging with an X-ray Free-Electron Laser (XFEL). This method has the advantage that the samples do not require crystallization and can be examined at room temperature. However, high-resolution structures can only be obtained from a sufficiently large number of diffraction patterns of individual molecules, so-called single particles. Here, we present a method that allows for efficient identification of single particles in very large XFEL datasets, operates at low signal levels, and is tolerant to background. This method uses supervised Geometric Machine Learning (GML) to extract low-dimensional feature vectors from a training dataset, fuse test datasets into the feature space of training datasets, and separate the data into binary distributions of “single particles” and “non-single particles.” As a proof of principle, we tested simulated and experimental datasets of the Coliphage PR772 virus. We created a training dataset and classified three types of test datasets: First, a noise-free simulated test dataset, which gave near perfect separation. Second, simulated test datasets that were modified to reflect different levels of photon counts and background noise. These modified datasets were used to quantify the predictive limits of our approach. Third, an experimental dataset collected at the Stanford Linear Accelerator Center. The single-particle identification for this experimental dataset was compared with previously published results and it was found that GML covers a wide photon-count range, outperforming other single-particle identification methods. Moreover, a major advantage of GML is its ability to retrieve single particles in the presence of structural variability.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗