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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Core-collapse contamination in photometric samples of Type Ia Supernovae

This is an exciting time for cosmology with type Ia supernovae (SNe Ia). The recentlyconcluded Dark Energy Survey SN programme (DES-SN) has obtained the largest anddeepest high-redshift cosmological SN Ia sample, and the Vera Rubin Observatory isexpected to observe at least one order of magnitude more SNe Ia in the next decade.In both these experiments, only a limited fraction (.10 per cent) of the SNe can bespectroscopically classified. This leaves us with large ‘photometric’ SN samples, withthe potential for significant contamination by core-collapse SNe that may bias SN Iacosmological measurements. This thesis demonstrates how this contamination can bemodelled and accounted for in current and future cosmological analyses.First, I present state-of-the-art simulations of the SN universe. These are designedto accurately model the population of SNe Ia, peculiar SNe Ia and core-collapse SNe, aswell as their host galaxies. To improve the diversity and quality of the simulated corecollapseSNe, I build a new library of core-collapse SN templates using spectroscopicand photometric (optical and near-ultraviolet) data of 67 core-collapse SNe from theliterature. I account for our incomplete knowledge of core-collapse SN properties bygenerating a set of SN simulations (rather than a single one), each exploring differentmodelling choices and template libraries. I then characterise selection effects in theDES-SN survey and incorporate them in the simulations, thus obtaining a series ofDES-like simulated SN samples that can be compared to the observed DES-SN data.The agreement between the simulations and data is excellent across many observed SNproperties, including Hubble residuals. These simulations are the first to reproduce theobserved photometric SN and host galaxy properties in high-redshift surveys with no fine-tuning of the input parameters.I use my simulation framework to train and test the performance of SuperNNova,a photometric SN classifier based on recurrent neural networks. I explore differenttraining and validation strategies and show that, across all the DES-SN simulationstested, SuperNNova reduces core-collapse SN contamination to 0.8–3.5 per cent. Ithen show that biases due to contamination on the equation-of-state of dark energy,w, are < 0:008 when using our reference SuperNNova model. This compares to anexpected statistical uncertainty on w from the DES-SN sample of 0:039, thus showing that contamination is not a limiting systematic for the cosmological analysis of theDES-SN sample.The results presented in this thesis are the foundation of the DES SN Ia cosmologicalanalysis; they also provide important implications for the future of SN cosmology,as they demonstrate that contamination is not expected to significantly degrade thecosmological figure of merit of the Rubin SN Ia analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Impact of T - and ρ -dependent decay rates and new (n, γ ) cross-sections on the s process in low-mass asymptotic giant branch stars

Aims. We study the impact of nuclear input related to weak-decay rates and neutron-capture reactions on predictions for the slow neutron-capture process (s process) in asymptotic giant branch (AGB) stars. We provide the first database of surface abundances and stellar yields of the isotopes heavier than iron from the Monash models. Methods. We ran nucleosynthesis calculations with the Monash post-processing code for seven stellar structure evolution models of low-mass AGB stars with three different sets of nuclear inputs. The reference set has constant decay rates and represents the set used in the previous Monash publications. The second set contains the temperature and density dependence of β decays and electron captures based on the default rates of nuclear NETwork GENerator (NETGEN). In the third set, we further update 92 neutron-capture rates based on re-evaluated experimental cross sections from the ASTrophysical Rate and rAw data Library. We compare and discuss the predictions of the sets relative to each other in terms of isotopic surface abundances and total stellar yields. We also compare the results to isotopic ratios measured in presolar stardust silicon carbide (SiC) grains from AGB stars. Results. The new sets of models result in a ∼66% solar s-process contribution to the p-nucleus 152 Gd, confirming that this isotope is predominantly made by the s process. The nuclear input updates result in predictions for the 80 Kr/ 82 Kr ratio in the He intershell and surface 64 Ni/ 58 Ni, 94 Mo/ 96 Mo, and 137 Ba/ 136 Ba ratios that are more consistent with the corresponding ratios measured in stardust; however, the new predicted 138 Ba/ 136 Ba ratios are higher than the typical values of the SiC grains. The W isotopic anomalies are in agreement with data from the analyses of other meteoritic inclusions. We confirm that the production of 176 Lu and 205 Pb is affected by too large uncertainties in their decay rates from NETGEN.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

PETSc/TAO Users Manual (Rev. 3.19)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and opti mization that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than packages such as MATLAB or a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or lldb, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. There are several packages, built on PETSc, that may satisfy your needs without requiring directly using PETSc. We recommend reviewing these packages functionality before starting to code directly with PETSc. PETSc can be used to provide a “MPI parallel linear solver” in an otherwise sequential, or OpenMP parallel code. This approach cannot provide extremely large improvements in the application time by utilizing large numbers of MPI processes but can still improve the performance. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect true scalability to large numbers of MPI processes. See PCMPI for details on how to utilize the PETSc MPI linear solver server. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc has been supported for twenty-five years; see mailing list information on our website for information on contacting support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Dataset of Generative AI Workload Power Profiles

This dataset provides a collection of high-resolution (5/10 Hz or every 0.2/0.1 seconds) power consumption profiles for generative artificial intelligence (GenAI) workloads executed on NLR's High Performance Computing (HPC) platform Kestrel. The dataset also includes examples of representative whole-facility power profiles generated using a bottom-up, event-driven, data center energy model . This dataset is designed to support research in energy modeling, infrastructure planning, energy system integration, and sustainability analysis for AI-driven computing systems. The dataset captures time-resolved electrical power measurements across a diverse set of configurations, including variations in job type (inference vs. training), workload (LLM vs. image generation), datasets, and number of compute nodes. Power traces are provided in a standardized format and include both raw/instantaneous and aggregated files. Each profile is accompanied by metadata describing workload parameters, enabling reproducibility and cross-study comparison. The dataset is intended for use in applications such as data center infrastructure planning, energy modeling, demand response and grid impact studies, and development and validation of system-level simulation tools. By making these workload-specific power profiles publicly available, this dataset aims to address the current lack of open, empirical energy data for generative AI systems and to facilitate transparent, reproducible research on the energy and environmental impacts of large-scale AI deployment. If you use this dataset, please cite the associated publication: Vercellino et al., “Measurement of Generative AI Workload Power Profiles for Whole-Facility Data Center Infrastructure Planning,” arXiv:2604.07345 (2026).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Search for flavour-changing neutral current interactions of the top quark and the Higgs boson in events with a pair of $τ$-leptons in $pp$ collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for flavour-changing neutral current (FCNC) $tqH$ interactions involving a top quark, another up-type quark ($q = u, c$), and a Standard Model (SM) Higgs boson decaying into a $τ$-lepton pair ($H$ → $τ$ + $τ$ - ) is presented. The search is based on a dataset of pp collisions at $\sqrt{s}$ = 13 TeV that corresponds to an integrated luminosity of 139 fb -1 recorded with the ATLAS detector at the Large Hadron Collider. Two processes are considered: single top quark FCNC production in association with a Higgs boson ($pp$ → $tH$), and top quark pair production in which one of top quarks decays into $Wb$ and the other decays into $qH$ through the FCNC interactions. The search selects events with two hadronically decaying $τ$-lepton candidates ($τ$ had ) or at least one $τ$ had with an additional lepton ($e, µ$), as well as multiple jets. Event kinematics is used to separate signal from the background through a multivariate discriminant. A slight excess of data is observed with a significance of 2.3$σ$ above the expected SM background, and 95% CL upper limits on the $t → qH$ branching ratios are derived. The observed (expected) 95% CL upper limits set on the $t → cH$ and $t → uH$ branching ratios are 9.4 × 10 -4 (${4.8}^{+2.2}_{-1.4}$ × 10 -4 ) and 6.9 × 10 -4 (${3.5}^{+1.5}_{-1.0}$ × 10 -4 ), respectively. The corresponding combined observed (expected) upper limits on the dimension-6 operator Wilson coefficients in the effective $tqH$ couplings are $C$ $c$φ < 1.35 (0.97) and $C$ $u$φ < 1.16 (0.82).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Bioactivity Profiling of Chemical Mixtures for Hazard Characterization

Abstract The assessment and regulation of chemical toxicity to protect human health and the environment are done one chemical at a time and seldom at environmentally relevant concentrations. However, chemicals are found in the environment as mixtures, and their toxicity is largely unknown. Understanding the hazard posed by chemicals within the mixture is critical to enforce protective measures. Here, we demonstrate the application of bioactivity profiling of environmental water samples using the sentinel and ecotoxicology model species Daphnia to reveal the biomolecular response induced by exposure to real-world mixtures. We exposed a Daphnia strain to 30 sampled waters of the Chaobai River and measured the gene expression response profiles. Using a multiblock correlation analysis, we establish correlations between chemical mixtures identified in 30 water samples with gene expression patterns induced by these chemical mixtures. We identified 80 metabolic pathways putatively activated by mixtures of inorganic ions, heavy metals, polycyclic aromatic hydrocarbons, industrial chemicals, and a set of biocides, pesticides, and pharmacologically active substances. Our data-driven approach discovered both known bioactivity signatures with previously described modes of action and new pathways linked to undiscovered potential hazards. This study demonstrates the feasibility of reducing the complexity of real-world mixture toxicity to characterize the biomolecular effects of a defined number of chemical components based on gene expression monitoring of the sentinel species Daphnia.

Engineering↗
DOE OSTI2020

LyaCoLoRe : synthetic datasets for current and future Lyman-α forest BAO surveys

The statistical power of Lyman-α forest Baryon Acoustic Oscillation (BAO) measurements is set to increase significantly in the coming years as new instruments such as the Dark Energy Spectroscopic Instrument deliver progressively more constraining data. Generating mock datasets for such measurements will be important for validating analysis pipelines and evaluating the effects of systematics. With such studies in mind, here we present LyaCoLoRe: a package for producing synthetic Lyman-α forest survey datasets for BAO analyses. LyaCoLoRe transforms initial Gaussian random field skewers into skewers of transmitted flux fraction via a number of fast approximations. In this work we explain the methods of producing mock datasets used in LyaCoLoRe, and then measure correlation functions on a suite of realisations of such data. We demonstrate that we are able to recover the correct BAO signal, as well as large-scale bias parameters similar to literature values. Finally, we briefly describe methods to add further astrophysical effects to our skewers — high column density systems and metal absorbers — which act as potential complications for BAO analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Poisson hurdle model-based method for clustering microbiome features

Abstract Motivation High-throughput sequencing technologies have greatly facilitated microbiome research and have generated a large volume of microbiome data with the potential to answer key questions regarding microbiome assembly, structure and function. Cluster analysis aims to group features that behave similarly across treatments, and such grouping helps to highlight the functional relationships among features and may provide biological insights into microbiome networks. However, clustering microbiome data are challenging due to the sparsity and high dimensionality. Results We propose a model-based clustering method based on Poisson hurdle models for sparse microbiome count data. We describe an expectation–maximization algorithm and a modified version using simulated annealing to conduct the cluster analysis. Moreover, we provide algorithms for initialization and choosing the number of clusters. Simulation results demonstrate that our proposed methods provide better clustering results than alternative methods under a variety of settings. We also apply the proposed method to a sorghum rhizosphere microbiome dataset that results in interesting biological findings. Availability and implementation R package is freely available for download at https://cran.r-project.org/package=PHclust. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Characterizing the contribution of bioaerosols diversity from complex aerosol particle samples.

Current global change scenarios expect to significantly increase the contribution of pollen to the total organic aerosol budget. In addition, pollen can burst into smaller fragments that are highly efficient as cloud condensation nuclei. However, current climate models still do not incorporate the effects of these particles due to detection and quantification challenges in complex aerosol mixtures. Chemical biomarkers (i.e. fructose) have commonly been used to trace pollen but this approximation can generate false positive results given the large number of shared compounds between different bioaerosols. A previous pilot EMSL experiment performed on pure pollen samples suggested that using a set of metabolites as a fingerprint of bioaerosols could serve to substantially increase detection accuracy over single biomarker approaches. In this proposal we developed novel bioinformatic strategies to characterize and quantify complex pollen mixtures present in the atmosphere. For that, we used diverse machine learning algorithms to analyze metabolic fingerprints from complex mixtures of different pollen acquired with high-resolution mass spectrometry (Orbitrap Q-Exactive). Our preliminary results demonstrated the potential to accurately discern and identify at specific relative abundances different pollen species in complex mixtures. Our research will lead to a significant advancement in the atmospheric chemistry and provide much needed data to improve the accuracy of climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

On a Spectral Method for β -particle Bound Excitation Collisions in Kilonovae

The interaction of β-particles with the weakly ionized plasma background is an important mechanism for powering the kilonova (KN) transient signal from neutron star mergers. For this purpose, we present an implementation of the approximate fast-particle collision kernel, described by Inokuti following the seminal formulation of Bethe, in a spectral solver of the Vlasov–Maxwell–Boltzmann equation. In particular, we expand the fast-particle plane-wave atomic excitation kernel into coefficients of the Hermite basis, and derive the relevant discrete spectral system. In this fast-particle limit, the approach permits the direct use of atomic data, including optical oscillator strengths, normally applied to photon–matter interaction. The resulting spectral matrix is implemented in the MASS-APP spectral solver framework, in a way that avoids full matrix storage per spatial zone. We numerically verify aspects of the matrix construction, and present a proof-of-principle 3D simulation of a 2D axisymmetric KN ejecta snapshot. Our preliminary numerical results indicate that a reasonable choice of Hermite basis parameters for β-particles in the KN is a bulk velocity parameter u = 0, a thermal velocity parameter α = 0.5c, and a 9 × 9 × 9 mode velocity basis set (Hermite orders of 0–8 in each dimension). For interior-ejecta sample zones, we estimate that the ratio of thermalization from large-angle (≳2fdg5) bound excitation scattering to total thermalization is ~0.002–0.003.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Utility-Scale Solar, 2024 Edition: Empirical Trends in Deployment, Technology, Cost, Performance, PPA Pricing, and Value in the United States [Slides]

Berkeley Lab’s “Utility-Scale Solar, 2024 Edition” presents analysis of empirical plant-level data from the U.S. fleet of ground-mounted photovoltaic (PV), PV+battery, and concentrating solar-thermal power (CSP) plants with capacities exceeding 5 MWAC (PV plants of 5 MWAC or less, including residential rooftop systems, are covered separately in Berkeley Lab’s companion annual report, Tracking the Sun). Key findings from this year’s report include: -18.5 GWAC of new utility-scale PV capacity came online in 2023, bringing cumulative installed capacity to more than 80.2 GWAC across 47 states. Installed costs continued to fall in 2023. Relative to 2022, capacity-weighted averages decreased by 8% to -$\$1.43$/WAC (or $\$1.08$/WDC). Costs, based on a 7.1 GWAC sample of 76 plants completed in 2023, have fallen by 75% (averaging 10% annually) since 2010. Plant-level capacity factors vary widely, from 6% to 36% (on an AC basis), with a sample median of 24%. -Levelized cost of energy (LCOE) of new 2023 projects increased slightly to $\$46$/MWh prior to the application of tax credits but continued to fall to $\$31$/MWh when accounting for federal incentives. PPA prices have largely followed the decline in solar’s LCOE over time, but newly signed longer-term PPA prices have increased since 2021, to an average of $\$35$/MWh (levelized, in 2023 dollars). -Solar’s average energy and capacity value (i.e., ability to offset costs of other power generation sources) across the U.S. was $\$45$/MWh in 2023. Solar’s average market value was lowest in CAISO ($\$27$/MWh), the market with the greatest solar generation share, and highest in ERCOT ($\$67$/MWh). -Newer solar projects had greater market value in 2023 than their generation costs, yielding $\$1.1$ billion in benefits. Projects built in 2022 delivered on average $\$15$/MWh more market value than their costs in 2023. -Solar’s combined value from wholesale electricity markets, public health and climate damage reduction were greater than generation costs and incentives, yielding $\$13.7$ billion in net benefits in 2023. We estimate U.S. health benefits of $\$24$/MWh and reduced global climate damages of $\$101$/MWh. -Adding battery storage is one way to increase the value of solar. Deployment of 52 new PV+battery hybrid plants set a record with 5.3 GW installed in 2023. Our public data file tracks metadata and PPA prices from more than 100 PV+battery hybrid projects that are already online or that have secured offtake arrangements. -Looking ahead, a massive pipeline of at least 1,085 GW of solar capacity dominates the nation’s interconnection queues at the end of 2023. Nearly 571 GW, or 53%, of that total was paired with a battery – in CAISO it was a staggering 98%. Historically only 10% of the requested solar capacity is built. -For more information, and to explore related interactive data visualizations, go to utilityscalesolar.lbl.gov.

14 SOLAR ENERGY↗
DOE OSTI2023

Search for a new $Z$' gauge boson in 4$μ$ events with the ATLAS experiment

This paper presents a search for a new Z' vector gauge boson with the ATLAS experiment at the Large Hadron Collider using pp collision data collected at $\sqrt{s}$ = 13 TeV, corresponding to an integrated luminosity of 139 fb -1 . The new gauge boson Z' is predicted by Lμ - Lτ models to address observed phenomena that cannot be explained by the Standard Model. The search examines the four-muon (4μ) final state, using a deep learning neural network classifier to separate the Z' signal from the Standard Model background events. The di-muon invariant masses in the 4μ events are used to extract the Z' resonance signature. No significant excess of events is observed over the predicted background. Upper limits at a 95% confidence level on the Z' production cross-section times the decay branching fraction of pp → Z'μμ → 4μ are set from 0.31 to 4.3 fb for the Z' mass ranging from 5 to 81 GeV. The corresponding common coupling strengths, g Z' , of the Z' boson to the second and third generation leptons above 0.003 – 0.2 have been excluded.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Direct Estimation of Parameters in ODE Models Using WENDy: Weak-Form Estimation of Nonlinear Dynamics

Abstract We introduce the Weak-form Estimation of Nonlinear Dynamics (WENDy) method for estimating model parameters for non-linear systems of ODEs. Without relying on any numerical differential equation solvers, WENDy computes accurate estimates and is robust to large (biologically relevant) levels of measurement noise. For low dimensional systems with modest amounts of data, WENDy is competitive with conventional forward solver-based nonlinear least squares methods in terms of speed and accuracy. For both higher dimensional systems and stiff systems, WENDy is typically both faster (often by orders of magnitude) and more accurate than forward solver-based approaches. The core mathematical idea involves an efficient conversion of the strong form representation of a model to its weak form, and then solving a regression problem to perform parameter inference. The core statistical idea rests on the Errors-In-Variables framework, which necessitates the use of the iteratively reweighted least squares algorithm. Further improvements are obtained by using orthonormal test functions, created from a set of $$C^{\infty }$$ C ∞ bump functions of varying support sizes.We demonstrate the high robustness and computational efficiency by applying WENDy to estimate parameters in some common models from population biology, neuroscience, and biochemistry, including logistic growth, Lotka-Volterra, FitzHugh-Nagumo, Hindmarsh-Rose, and a Protein Transduction Benchmark model. Software and code for reproducing the examples is available at https://github.com/MathBioCU/WENDy .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Maximizing Efficiency and Quality: Leveraging Automated Testing for Laboratory Commissioning

The traditional commissioning process uses sampling to select equipment for functional acceptance testing when large quantities of equipment are present. Although this approach is generally effective in identifying wide-spread issues, it has several shortcomings: it fails to evaluate equipment not included in the sample, provides only a one-time validation of equipment operation, and the standard documentation is a simple checklist of pass/fail questions. During the construction and commissioning process of the new Research and Innovation Laboratory (RAIL) in Golden, CO, the National Renewable Energy Laboratory team engaged Group14 Engineering to implement a Connected Commissioning process using fault detection and diagnostic software for automated functional acceptance testing. This presentation highlights the advantages offered by automated functional testing in this critical laboratory setting: (1) sampling 100% of BAS-connected equipment during functional testing, (2) testing results backed by data beyond the traditional pass/fail checklist, and (3) an automated test process that can be regularly executed by the building management team for ongoing commissioning throughout the life of the building. The presentation will also cover technical challenges associated with Connected Commissioning and the important conversations with key stakeholders that need to occur well before functional acceptance testing in order to successfully implement the automated testing processes.

automated testing↗
DOE OSTI2025

Optimal reconstruction of baryon acoustic oscillations for DESI 2024

Baryon acoustic oscillations (BAO) provide a robust standard ruler to measure the expansion history of the Universe through galaxy clustering. Density-field reconstruction is now a widely adopted procedure for increasing the precision and accuracy of the BAO detection. With the goal of finding the optimal reconstruction settings to be used in the DESI 2024 galaxy BAO analysis, we assess the sensitivity of the post-reconstruction BAO constraints to different choices in our analysis configuration, performing tests on blinded data from the first year of DESI observations (DR1), as well as on mocks that mimic the expected clustering and selection properties of the DESI DR1 target samples. Overall, we find that BAO constraints remain robust against multiple aspects in the reconstruction process, including the choice of smoothing scale, treatment of redshift-space distortions, fiber assignment incompleteness, and parameterizations of the BAO model. We also present a series of tests that DESI followed in order to assess the maturity of the end-to-end galaxy BAO pipeline before the unblinding of the large-scale structure catalogs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Identification and Characterization of Persistent Cold Pool Events from Temperature and Wind Profilers in the Columbia River Basin

Cold pool events occur when deep layers of stable, cold air remain trapped in a valley or basin for multiple days, without mixing out from daytime heating. With large impacts on air quality, freezing events, and es-pecially on wind energy production, they are often poorly forecast by modern mesoscale numerical weather prediction (NWP) models. Understanding the characteristics of cold pools is, therefore, important to provide more accurate forecasts. This study analyzes cold pool characteristics with data collected during the Second Wind Forecast Improvement Project (WFIP2), which took place in the Columbia River basin and Gorge of Oregon and Washington from fall 2015 until spring 2017. A subset of the instrumentation included three microwave radiometer pro?lers, six radar wind pro?lers with radio acoustic sounding systems, and seven sodars, which together provided seven sites with collocated vertical pro?les of temperature, humidity, wind speed, and wind direction. Using these collocated observations, we developed a set of criteria to determine if a cold pool was present based on stability, wind speed, direction, and temporal continuity, and then developed an automated algorithm based on these criteria to identify all cold pool events over the 18 months of the ?eld project. Characteristics of these events are described, including statistics of the wind speed distributions and pro?les, stability conditions, cold pool depths, and descent rates of the cold pool top. The goal of this study is a better understanding of these characteristics and their processes to ultimately lead to improved physical parameterizations in NWP models, and consequently improve forecasts of cold pool events in the study region as well at other locations that experiences similar events.

McCaffrey, Katherine L.↗
DOE OSTI2023

Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction

Deep learning models have proven to be a powerful tool for the prediction of molecular properties for applications including drug design and the development of energy storage materials. However, in order to learn accurate and robust structure–property mappings, these models require large amounts of data which can be a challenge to collect given the time and resource-intensive nature of experimental material characterization efforts. Additionally, such models fail to generalize to new types of molecular structures that were not included in the model training data. The acceleration of material development through uncertainty-guided experimental design has the promise to significantly reduce the data requirements and enable faster generalization to new types of materials. To evaluate the potential of such approaches for electrolyte design applications, we perform comprehensive evaluation of existing uncertainty quantification methods on the prediction of two relevant molecular properties - aqueous solubility and redox potential. We develop novel evaluation methods to probe the utility of the uncertainty estimates for both in-domain and out-of-domain data sets. Finally, we leverage selected uncertainty estimation methods for active learning to evaluate their capacity to support experimental design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗