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DOE OSTI2026

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↗
DOE OSTI2026

HydraGNN_OPF_GFM_2026 - Ensemble of predictive graph foundation models for power grid applications

This dataset supports research on graph foundation models for optimal power flow (OPF) on electric grids using HydraGNN. It contains heterogeneous graph representations of PGLib-OPF cases spanning systems from 14 to 13,659 buses, together with packed HDF5 datasets for pretraining, feasibility classification, and N-1 contingency analysis. The release includes OPF solution data, downstream fine-tuning datasets, pretrained HeteroSAGE and HeteroHEAT model checkpoints, hyperparameter-optimization summaries across multiple heterogeneous GNN architectures, and aggregated fine-tuning results for sample-efficiency studies. The dataset is designed to enable scalable training, evaluation, and transfer-learning studies for OPF surrogate modeling, including node-level AC-OPF solution prediction, graph-level prediction, feasibility classification, operating-condition generalization, and contingency-response tasks.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Prescreening-Based Subset Selection for Improving Predictions of Earth System Models With Application to Regional Prediction of Red Tide

We present the ensemble method of prescreening-based subset selection to improve ensemble predictions of Earth system models (ESMs). In the prescreening step, the independent ensemble members are categorized based on their ability to reproduce physically-interpretable features of interest that are regional and problem-specific. The ensemble size is then updated by selecting the subsets that improve the performance of the ensemble prediction using decision relevant metrics. We apply the method to improve the prediction of red tide along the West Florida Shelf in the Gulf of Mexico, which affects coastal water quality and has substantial environmental and socioeconomic impacts on the State of Florida. Red tide is a common name for harmful algal blooms that occur worldwide, which result from large concentrations of aquatic microorganisms, such as dinoflagellate Karenia brevis, a toxic single celled protist. We present ensemble method for improving red tide prediction using the high resolution ESMs of the Coupled Model Intercomparison Project Phase 6 (CMIP6) and reanalysis data. The study results highlight the importance of prescreening-based subset selection with decision relevant metrics in identifying non-representative models, understanding their impact on ensemble prediction, and improving the ensemble prediction. These findings are pertinent to other regional environmental management applications and climate services. Additionally, our analysis follows the FAIR Guiding Principles for scientific data management and stewardship such that data and analysis tools are findable, accessible, interoperable, and reusable. As such, the interactive Colab notebooks developed for data analysis are annotated in the paper. This allows for efficient and transparent testing of the results’ sensitivity to different modeling assumptions. Moreover, this research serves as a starting point to build upon for red tide management, using the publicly available CMIP, Coordinated Regional Downscaling Experiment (CORDEX), and reanalysis data.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

An Alternative Ensemble Streamflow Prediction Approach Using Improved Subseasonal Precipitation Forecasts from the North America Multi-Model Ensemble Phase II

In this article, streamflow forecasting at a subseasonal time scale (10–30 days into the future) is important for various human activities. The ensemble streamflow prediction (ESP) is a widely applied technique for subseasonal streamflow forecasting. However, ESP’s reliance on the randomly resampled historical precipitation limits its predictive capability. Available dynamical subseasonal precipitation forecasts provide an alternative to the randomly resampled precipitation in ESP. Prior studies found the predictive performance of raw subseasonal precipitation forecast is limited in many regions such as the central south of the United States, which raises questions about its effectiveness in assisting streamflow forecasting. To further assess the hydrologic applicability of dynamical subseasonal precipitation forecasts, we test the subseasonal precipitation forecast from North America Multi-Model Ensemble Phase II (NMME-2) at four watersheds in the central south region of the United States. The subseasonal precipitation forecasts are postprocessed with bias correction and spatial disaggregation (BCSD) to correct bias and improve spatial resolution before replacing the randomly resampled precipitation in ESP for streamflow predictions. The performance of the resulting streamflow predictions is benchmarked with ESP. Evaluation is conducted using Kling–Gupta Efficiency (KGE), continuous ranked probability score (CRPS), probability of detection (POD), false alarm ratios (FARs), as well as reliability diagrams. Our results suggest that BCSD-corrected subseasonal precipitation forecasts lead to overall improved streamflow predictions due to added skills in winter and spring. Our results also suggest that BCSD-corrected subseasonal precipitation forecasts lead to improved predictions on the occurrence of high-percentile streamflow values above 75%. Overall, BCSD-corrected subseasonal precipitation has shown promising performance, highlighting its potential broader applications for river and flood forecasting.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2001

A Canonical Ensemble Correlation Prediction Model for Seasonal Precipitation Anomaly

This report describes an optimal ensemble forecasting model for seasonal precipitation and its error estimation. Each individual forecast is based on the canonical correlation analysis (CCA) in the spectral spaces whose bases are empirical orthogonal functions (EOF). The optimal weights in the ensemble forecasting crucially depend on the mean square error of each individual forecast. An estimate of the mean square error of a CCA prediction is made also using the spectral method. The error is decomposed onto EOFs of the predictand and decreases linearly according to the correlation between the predictor and predictand. This new CCA model includes the following features: (1) the use of area-factor, (2) the estimation of prediction error, and (3) the optimal ensemble of multiple forecasts. The new CCA model is applied to the seasonal forecasting of the United States precipitation field. The predictor is the sea surface temperature.

Shen, Samuel S. P.↗
DOE OSTI2021

Statistical upscaling of ecosystem CO 2 fluxes across the terrestrial tundra and boreal domain: Regional patterns and uncertainties

Abstract The regional variability in tundra and boreal carbon dioxide (CO 2 ) fluxes can be high, complicating efforts to quantify sink‐source patterns across the entire region. Statistical models are increasingly used to predict (i.e., upscale) CO 2 fluxes across large spatial domains, but the reliability of different modeling techniques, each with different specifications and assumptions, has not been assessed in detail. Here, we compile eddy covariance and chamber measurements of annual and growing season CO 2 fluxes of gross primary productivity (GPP), ecosystem respiration (ER), and net ecosystem exchange (NEE) during 1990–2015 from 148 terrestrial high‐latitude (i.e., tundra and boreal) sites to analyze the spatial patterns and drivers of CO 2 fluxes and test the accuracy and uncertainty of different statistical models. CO 2 fluxes were upscaled at relatively high spatial resolution (1 km 2 ) across the high‐latitude region using five commonly used statistical models and their ensemble, that is, the median of all five models, using climatic, vegetation, and soil predictors. We found the performance of machine learning and ensemble predictions to outperform traditional regression methods. We also found the predictive performance of NEE‐focused models to be low, relative to models predicting GPP and ER. Our data compilation and ensemble predictions showed that CO 2 sink strength was larger in the boreal biome (observed and predicted average annual NEE −46 and −29 g C m −2 yr −1 , respectively) compared to tundra (average annual NEE +10 and −2 g C m −2 yr −1 ). This pattern was associated with large spatial variability, reflecting local heterogeneity in soil organic carbon stocks, climate, and vegetation productivity. The terrestrial ecosystem CO 2 budget, estimated using the annual NEE ensemble prediction, suggests the high‐latitude region was on average an annual CO 2 sink during 1990–2015, although uncertainty remains high.

Virkkala, Anna‐Maria↗
DOE OSTI2025

From sequence to protein structure and conformational dynamics with artificial intelligence/machine learning

The 2024 Nobel Prize in Chemistry was awarded in part for de novo protein structure prediction using AlphaFold2, an artificial intelligence/machine learning (AI/ML) model trained on vast amounts of sequence and three-dimensional structure data. AlphaFold2 and related models, including RoseTTAFold and ESMFold, employ specialized neural network architectures driven by attention mechanisms to infer relationships between sequence and structure. At a fundamental level, these AI/ML models operate on the long-standing hypothesis that the structure of a protein is determined by its amino acid sequence. More recently, AlphaFold2 has been adapted for the prediction of multiple protein conformations by subsampling multiple sequence alignments. Herein, we provide an overview of the deterministic relationship between sequence and structure, which was hypothesized over half a century ago with profound implications for the biological sciences ever since. We postulate that protein conformational dynamics are also determined, at least in part, by amino acid sequence and that this relationship may be leveraged for construction of AI/ML models dedicated to predicting protein conformational ensembles. Accordingly, we describe a conceptual model architecture, which may be trained on sequence data in combination with conformationally sensitive structural information, coming primarily from nuclear magnetic resonance (NMR) spectroscopy. Notwithstanding certain limitations in this context, NMR offers abundant structural heterogeneity conducive to conformational ensemble prediction. As NMR and other data continue to accumulate, sequence-informed prediction of protein structural dynamics with AI/ML has the potential to emerge as a transformative capability across the biological sciences.

Artificial intelligence↗
DOE OSTI2022

The Seasonal-to-Multiyear Large Ensemble (SMYLE) prediction system using the Community Earth System Model version 2

Abstract. The potential for multiyear prediction of impactful Earth system change remains relatively underexplored compared to shorter (subseasonal to seasonal) and longer (decadal) timescales. In this study, we introduce a new initialized prediction system using the Community Earth System Model version 2 (CESM2) that is specifically designed to probe potential and actual prediction skill at lead times ranging from 1 month out to 2 years. The Seasonal-to-Multiyear Large Ensemble (SMYLE) consists of a collection of 2-year-long hindcast simulations, with four initializations per year from 1970 to 2019 and an ensemble size of 20. A full suite of output is available for exploring near-term predictability of all Earth system components represented in CESM2. We show that SMYLE skill for El Niño–Southern Oscillation is competitive with other prominent seasonal prediction systems, with correlations exceeding 0.5 beyond a lead time of 12 months. A broad overview of prediction skill reveals varying degrees of potential for useful multiyear predictions of seasonal anomalies in the atmosphere, ocean, land, and sea ice. The SMYLE dataset, experimental design, model, initial conditions, and associated analysis tools are all publicly available, providing a foundation for research on multiyear prediction of environmental change by the wider community.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Revealing the role of redox reaction selectivity and mass transfer in current–voltage predictions for ensembles of photocatalysts

Photocatalysts are conceptually simple reaction units where nanoscale semiconductors integrated with catalysts drive a pair of redox reactions on illumination. However, the proximity of reaction sites performing cathodic and anodic reactions poses dire challenges to realize large light-to-fuel conversion efficiencies. In this study, a powerful, yet straightforward, equivalent-circuit detail-balance modeling framework is developed and applied to evaluate the performance of photocatalytic systems featuring multiple light absorbers. Specifically, low bandgap iridium-doped strontium titanate is modeled as a Z-scheme photocatalyst to achieve desirable hydrogen evolution and iron-based redox shuttle oxidation reactions. Our model has unique capabilities to simulate competing redox reactions and address mass-transfer limitations. In a significant departure from state-of-the-art circuit models, our study develops tools to perform load-line analyses by incorporating a net electrochemical load curve that includes both desired and competing redox reactions. Consequently, reaction selectivity is predicted from equivalent circuit models for photocatalytic and photoelectrochemical systems. Our investigation into ensembles comprised of multiple, semi-transparent light absorbers reveals their potential to outperform a single, optically thick light absorber, particularly when operated under mass-transfer-limited conditions. However, this outcome hinges on minimizing mass-transfer rates of select redox species to prevent undesired reactions of hydrogen oxidation and/or redox shuttle reduction. Our findings demonstrate that reaction selectivity can be achieved by tuning asymmetry in redox species mass-transfer even with perfectly symmetric electrocatalytic charge-transfer coefficients. The influences of various kinetic, mass-transfer, and thermodynamic parameters are explored to offer crucial insights for synthesis of the next-generation of photocatalysts and selective coatings, and reactor designs.

25 ENERGY STORAGE↗
DOE OSTI2021

Ensemble Learning, Prediction and Li-Ion Cell Charging Cycle Divergence

In recent years, the pervasive use of lithium ion (Li-ion) batteries in applications such as cell phones, laptop computers, electric vehicles, and grid energy storage systems has prompted the development of specialized battery management systems (BMS). The primary goal of a BMS is to maintain a reliable and safe battery power source while maximizing the calendar life and performance of the cells. To maintain safe operation, a BMS should be programmed to minimize degradation and prevent damage to a Li-ion cell, which can lead to thermal runaway. Cell damage can occur over time if a BMS is not properly configured to avoid overcharging and discharging. To prevent cell damage, efficient and accurate cell charging cycle characteristics algorithms must be employed. In this paper, computationally efficient and accurate ensemble learning algorithms capable of detecting Li-ion cell charging irregularities are described. Additionally, it is shown using machine and deep learning that it is possible to accurately and efficiently detect when a cell has experienced thermal and electrical stress due to cell overcharging by measuring charging cycle divergence.

25 ENERGY STORAGE↗
NASA NTRS2018

The GMAO Hybrid Ensemble-Variational Atmospheric Data Assimilation System: Version 2.0

This document describes the implementation and usage of the Goddard Earth Observing System (GEOS) Hybrid Ensemble-Variational Atmospheric Data Assimilation System (Hybrid EVADAS). Its aim is to provide comprehensive guidance to users of GEOS ADAS interested in experimenting with its hybrid functionalities. The document is also aimed at providing a short summary of the state-of-science in this release of the hybrid system. As explained here, the ensemble data assimilation system (EnADAS) mechanism added to GEOS ADAS to enable hybrid data assimilation applications has been introduced to the pre-existing machinery of GEOS in the most non-intrusive possible way. Only very minor changes have been made to the original scripts controlling GEOS ADAS with the objective of facilitating its usage by both researchers and the GMAO's near-real-time Forward Processing applications. In a hybrid scenario two data assimilation systems run concurrently in a two-way feedback mode such that: the ensemble provides background ensemble perturbations required by the ADAS deterministic (typically high resolution) hybrid analysis; and the deterministic ADAS provides analysis information for recentering of the EnADAS analyses and information necessary to ensure that observation bias correction procedures are consistent between both the deterministic ADAS and the EnADAS. The nonintrusive approach to introducing hybrid capability to GEOS ADAS means, in particular, that previously existing features continue to be available. Thus, not only is this upgraded version of GEOS ADAS capable of supporting new applications such as Hybrid 3D-Var, 3D-EnVar, 4D-EnVar and Hybrid 4D-EnVar, it remains possible to use GEOS ADAS in its traditional 3D-Var mode which has been used in both MERRA and MERRA-2. Furthermore, as described in this document, GEOS ADAS also supports a configuration for exercising a purely ensemble-based assimilation strategy which can be fully decoupled from its variational component. We should point out that Release 1.0 of this document was made available to GMAO in mid-2013, when we introduced Hybrid 3D-Var capability to GEOS ADAS. This initial version of the documentation included a considerably different state-of-science introductory section but many of the same detailed description of the mechanisms of GEOS EnADAS. We are glad to report that a few of the desirable Future Works listed in Release 1.0 have now been added to the present version of GEOS EnADAS. These include the ability to exercise an Ensemble Prediction System that uses the ensemble analyses of GEOS EnADAS and (a very early, but functional version of) a tool to support Ensemble Forecast Sensitivity and Observation Impact applications.

Todling, Ricardo↗
NASA NTRS2015

Multi-Model Ensemble Wake Vortex Prediction

Several multi-model ensemble methods are investigated for predicting wake vortex transport and decay. This study is a joint effort between National Aeronautics and Space Administration and Deutsches Zentrum fuer Luft- und Raumfahrt to develop a multi-model ensemble capability using their wake models. An overview of different multi-model ensemble methods and their feasibility for wake applications is presented. The methods include Reliability Ensemble Averaging, Bayesian Model Averaging, and Monte Carlo Simulations. The methodologies are evaluated using data from wake vortex field experiments.

Koerner, Stephan↗
NASA NTRS2015

Multi-Model Ensemble Wake Vortex Prediction

Several multi-model ensemble methods are investigated for predicting wake vortex transport and decay. This study is a joint effort between National Aeronautics and Space Administration and Deutsches Zentrum fuer Luft- und Raumfahrt to develop a multi-model ensemble capability using their wake models. An overview of different multi-model ensemble methods and their feasibility for wake applications is presented. The methods include Reliability Ensemble Averaging, Bayesian Model Averaging, and Monte Carlo Simulations. The methodologies are evaluated using data from wake vortex field experiments.

Koerner, Stephan↗
DOE OSTI2022

Assessments of epistemic uncertainty using Gaussian stochastic weight averaging for fluid-flow regression

Here, we use Gaussian stochastic weight averaging (SWAG) to assess the epistemic uncertainty associated with neural-network-based function approximation relevant to fluid flows. SWAG approximates a posterior Gaussian distribution of each weight, given training data, and a constant learning rate. Having access to this distribution, it is able to create multiple models with various combinations of sampled weights, which can be used to obtain ensemble predictions. The average of such an ensemble can be regarded as the 'mean estimation', whereas its standard deviation can be used to construct 'confidence intervals', which enable us to perform uncertainty quantification (UQ) with regard to the training process of neural networks. We utilize representative neural-network-based function approximation tasks for the following cases: (i) a two-dimensional circular-cylinder wake; (ii) the DayMET dataset (maximum daily temperature in North America); (iii) a three-dimensional square-cylinder wake; and (iv) urban flow, to assess the generalizability of the present idea for a wide range of complex datasets. SWAG-based UQ can be applied regardless of the network architecture, and therefore, we demonstrate the applicability of the method for two types of neural networks: (i) global field reconstruction from sparse sensors by combining convolutional neural network (CNN) and multi-layer perceptron (MLP); and (ii) far-field state estimation from sectional data with two-dimensional CNN. We find that SWAG can obtain physically-interpretable confidence-interval estimates from the perspective of epistemic uncertainty. This capability supports its use for a wide range of problems in science and engineering.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Probabilistic Cloud Optimized Day-Ahead Forecasting System Based on WRF-Solar (Final Report)

The most persistent challenge in both intraday and day-ahead solar forecasting is to get numerical weather prediction models to produce the right type of clouds with the right frequency at the right time and place. Another challenge is to understand and communicate the forecast uncertainty. The objective of this project was to develop an optimized ensemble-based solar irradiance forecasting system that will (1) demonstrably improve the current state-of-the-art solar forecasts from the deterministic Weather Research and Forecasting-Solar (WRF-Solar) model and (2) provide probabilistic forecasts for grid operations. This probabilistic solar forecasting system, referred to as the WRF-Solar Ensemble Prediction System (WRF-Solar EPS), aims to significantly enhance both the intraday and the day-ahead solar forecasting capability for grid operations. This technical report summarizes the work performed in the past 3 years through a collaboration between the National Renewable Energy Laboratory and the National Center for Atmospheric Research as part of the U.S. Department of Energy's Solar Forecasting 2 program that aims to improve the accuracy of solar energy forecasts and enable increased deployment of solar energy on the electric grid.

14 SOLAR ENERGY↗
NASA NTRS2014

Prediction of the Arctic Oscillation in Boreal Winter by Dynamical Seasonal Forecasting Systems

This study assesses the skill of boreal winter Arctic Oscillation (AO) predictions with state-of-the-art dynamical ensemble prediction systems (EPSs): GloSea4, CFSv2, GEOS-5, CanCM3, CanCM4, and CM2.1. Long-term reforecasts with the EPSs are used to evaluate how well they represent the AO and to assess the skill of both deterministic and probabilistic forecasts of the AO. The reforecasts reproduce the observed changes in the large-scale patterns of the Northern Hemispheric surface temperature, upper level wind, and precipitation associated with the different phases of the AO. The results demonstrate that most EPSs improve upon persistence skill scores for lead times up to 2 months in boreal winter, suggesting some potential for skillful prediction of the AO and its associated climate anomalies at seasonal time scales. It is also found that the skill of AO forecasts during the recent period (1997-2010) is higher than that of the earlier period (1983-1996).

Arctic Oscillation↗
DOE OSTI2022

The Impact of Stochastic Perturbations in Physics Variables for Predicting Surface Solar Irradiance

We present a probabilistic framework tailored for solar energy applications referred to as the Weather Research and Forecasting-Solar ensemble prediction system (WRF-Solar EPS). WRF-Solar EPS has been developed by introducing stochastic perturbations into the most relevant physical variables for solar irradiance predictions. In this study, we comprehensively discuss the impact of the stochastic perturbations of WRF-Solar EPS on solar irradiance forecasting compared to a deterministic WRF-Solar prediction (WRF-Solar DET), a stochastic ensemble using the stochastic kinetic energy backscatter scheme (SKEBS), and a WRF-Solar multi-physics ensemble (WRF-Solar PHYS). The performances of the four forecasts are evaluated using irradiance retrievals from the National Solar Radiation Database (NSRDB) over the contiguous United States. We focus on the predictability of the day-ahead solar irradiance forecasts during the year of 2018. The results show that the ensemble forecasts improve the quality of the forecasts, compared to the deterministic prediction system, by accounting for the uncertainty derived by the ensemble members. However, the three ensemble systems are under-dispersive, producing unreliable and overconfident forecasts due to a lack of calibration. In particular, WRF-Solar EPS produces less optically thick clouds than the other forecasts, which explains the larger positive bias in WRF-Solar EPS (31.7 W/m 2 ) than in the other models (22.7–23.6 W/m 2 ). This study confirms that the WRF-Solar EPS reduced the forecast error by 7.5% in terms of the mean absolute error (MAE) compared to WRF-Solar DET, and provides in-depth comparisons of forecast abilities with the conventional scientific probabilistic approaches (i.e., SKEBS and a multi-physics ensemble). Guidelines for improving the performance of WRF-Solar EPS in the future are provided.

14 SOLAR ENERGY↗
DOE OSTI2022

Evaluating WRF-Solar EPS cloud mask forecast using the NSRDB

Improving the accuracy of day-ahead solar forecasts using numerical weather prediction models requires improving the forecasting of cloud occurrence and properties. Validating cloud forecasts is challenging because this requires evaluating different types of clouds over a wide variety of regions. This study analyzes the cloud occurrence (or cloud mask) over the contiguous United States (CONUS), predicted by the Weather Research and Forecasting-Solar Ensemble Prediction System (WRF-Solar EPS), to identify the strengths and limitations of the model in reproducing cloud fields. To enable the in-depth analysis of cloud mask forecasts covering CONUS, we use satellite observations from the National Solar Radiation Database (NSRDB). Two evaluation methods are implemented to consider all clouds and partially removed clouds from the 2-km NSRDB in evaluating the 9-km WRF-Solar EPS cloud mask. Cloud detection metrics as well as the frequency of cloud occurrence are used to quantify the monthly performance of WRF-Solar EPS. Mismatched cloud frequency (MCF) is used to assess the model's capability to predict different types of clouds, which are classified using three levels of cloud optical depth (COD) and cloud top height (CTH). The day-ahead forecasts covering the full year of 2018 demonstrate that WRF-Solar EPS produces MCFs ranging from 27%-46%, 13%-34%, and 8%-19% for thin, mid-thickness, and thick clouds, respectively. For three CTH levels, the model shows MCFs ranging from 19%-46%, 16%-33%, and 8%-27% for low-level, middle-level, and high-level clouds, respectively. This comprehensive characterization of model performance helps identify model weakness and will eventually lead to improvements in cloud and solar radiation forecasting.

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