Results for “Relative accuracy” — Page 17

DOE OSTI2024

Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian

We present an efficient, open-source formulation for coupled-cluster theory through perturbative triples with domain-based local pair natural orbitals [DLPNO-CCSD(T)]. Similar to the implementation of the DLPNO-CCSD(T) method found in the ORCA package, the most expensive integral generation and contraction steps associated with the CCSD(T) method are linear-scaling. In this work, we show that the t1-transformed Hamiltonian allows for a less complex algorithm when evaluating the local CCSD(T) energy without compromising efficiency or accuracy. Our algorithm yields sub-kJ mol−1 deviations for relative energies when compared with canonical CCSD(T), with typical errors being on the order of 0.1 kcal mol−1, using our TightPNO parameters. We extensively tested and optimized our algorithm and parameters for non-covalent interactions, which have been the most difficult interaction to model for orbital (PNO)-based methods historically. To highlight the capabilities of our code, we tested it on large water clusters, as well as insulin (787 atoms).

Chemistry↗

DOE OSTI2022

Validation of seismic velocity models in southern California with full-waveform simulations

SUMMARY Crustal seismic velocity models provide essential information for many applications including earthquake source properties, simulations of ground motion and related derivative products. We present a systematic workflow for assessing the accuracy of velocity models with full-waveform simulations. The framework is applied to four regional seismic velocity models for southern California: CVM-H15.11, CVM-S4.26, CVM-S4.26.M01 that includes a shallow geotechnical layer, and the model of Berg et al. For each model, we perform 3-D viscoelastic wave propagation simulations for 48 virtual seismic noise sources (down to 2 s) and 44 moderate-magnitude earthquakes (down to 2 s generally and 0.5 s for some cases) assuming a minimum shear wave velocity of 200 m s–1. The synthetic waveforms are compared with observations associated with both earthquake records and noise cross-correlation data sets. We measure, at multiple period bands for well-isolated seismic phases, traveltime delays and normalized zero-lag cross-correlation coefficients between the synthetic and observed data. The obtained measurements are summarized using the mean absolute derivation of time delay and the mean correlation coefficient. These two metrics provide reliable statistical representations of model quality with consistent results in all data sets. In addition to assessing the overall (average) performance of different models in the entire study area, we examine spatial variations of the models’ quality. All examined models show good phase and waveform agreements for surface waves at periods longer than 5 s, and discrepancies at shorter periods reflecting small-scale heterogeneities and near-surface structures. The model performing best overall is CVM-S4.26.M01. The largest misfits for both body and surface waves are in basin structures and around large fault zones. Inaccuracies generated in these areas may affect tomography and model simulation results at other regions. The seismic velocity models for southern California can be improved by adding better resolved structural representations of the shallow crust and volumes around the main faults.

58 GEOSCIENCES↗

DOE OSTI2024

Arrayed in vivo barcoding for multiplexed sequence verification of plasmid DNA and demultiplexing of pooled libraries

Sequence verification of plasmid DNA is critical for many cloning and molecular biology workflows. To leverage high-throughput sequencing, several methods have been developed that add a unique DNA barcode to individual samples prior to pooling and sequencing. However, these methods require an individual plasmid extraction and/or in vitro barcoding reaction for each sample processed, limiting throughput and adding cost. Here, we develop an arrayed in vivo plasmid barcoding platform that enables pooled plasmid extraction and library preparation for Oxford Nanopore sequencing. This method has a high accuracy and recovery rate, and greatly increases throughput and reduces cost relative to other plasmid barcoding methods or Sanger sequencing. We use in vivo barcoding to sequence verify >45 000 plasmids and show that the method can be used to transform error-containing dispersed plasmid pools into sequence-perfect arrays or well-balanced pools. In vivo barcoding does not require any specialized equipment beyond a low-overhead Oxford Nanopore sequencer, enabling most labs to flexibly process hundreds to thousands of plasmids in parallel.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Interactive Visual Study of Multiple Attributes Learning Model of X-Ray Scattering Images

Existing interactive visualization tools for deep learning are mostly applied to the training, debugging, and refinement of neural network models working on natural images. However, visual analytics tools are lacking for the specific application of x-ray image classification with multiple structural attributes. In this paper, we present an interactive system for domain scientists to visually study the multiple attributes learning models applied to x-ray scattering images. It allows domain scientists to interactively explore this important type of scientific images in embedded spaces that are defined on the model prediction output, the actual labels, and the discovered feature space of neural networks. Users are allowed to flexibly select instance images, their clusters, and compare them regarding the specified visual representation of attributes. The exploration is guided by the manifestation of model performance related to mutual relationships among attributes, which often affect the learning accuracy and effectiveness. The system thus supports domain scientists to improve the training dataset and model, find questionable attributes labels, and identify outlier images or spurious data clusters. Case studies and scientists feedback demonstrate its functionalities and usefulness.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

EASEE: Edge Advertisements into Snapshots using Evolving Expectations

Code developed in conjunction with a research paper. This code demonstrates how to identify static graph snapshots from a stream of communication events. A second, related code generates simulated communication events with known split moments for accuracy testing.SAND2020-12245 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Wendt, Jeremy↗

DOE OSTI2021

Low-Activity Waste Glass Standards Preparation and Characterization for Calibration of Analytical Instruments

A matrix of seven low-activity waste (LAW) glasses was fabricated and characterized to be used by the Hanford Waste Treatment and Immobilization Plant (WTP) as analytical instrument calibration and matrix interference standards when measuring LAW glass compositions. The matrix of glasses was designed to represent the range of LAW glass compositions that will be generated by the WTP. Samples from each of the seven glasses were measured with electron probe microanalysis (EPMA), ion chromatography (IC), and bulk inductively coupled plasma mass spectroscopy (ICP-MS) to determine the variability and accuracy across batches and within individually poured glass bar samples. High relative percent differences and standard deviations were calculated for components with low concentrations due to instrument detection limits. IC and ICP-MS percent differences and standard deviations were higher at low component concentrations. Otherwise, variability in measured compositions from IC and ICP-MS was generally lower than measurements from EPMA, with the exclusion of Cl, F, Si, and B. Overall, the two methods proved comparable and complementary. From EPMA, IC, and ICP-MS data, volatile elements were underrepresented compared to batched compositions, which suggested loss of these elements during melting. EPMA data was statistically analyzed to evaluate homogeneity within single bars and whole compositions for each of the seven glasses. Most of the variability within glass compositions occurred at the bar-to-bar level; however, no clear systematic trends were observed. Based on these analyses, when using these glasses as reference material, it is recommended that the overall mean and variance of each composition be used for performing instrument calibrations and analytical corrections.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Enhancing Fluid Flow Pressure and Saturation Prediction Accuracy and Reducing Uncertainty with Committee Machine – Illinois Basin Decatur Project (IBDP) as a Case Study

Presentation at the 17th International Conference on Greenhouse Gas Control Technologies GHGT-17 held in Calgary, Canada, October 20-24, 2024. Carbon capture and storage (CCS) is a way to play a critical role in the global transition to a low-emission economy. Current progress is hampered by a number of factors, among which the lack of risk-informed design tools and decision support frameworks is seen as a major roadblock. Significant interest exists in using artificial intelligence to accelerate CCS site feasibility studies, as well as to facilitate the permit application process. Existing works commonly train a single deep learning model. This work investigates the feasibility of using a conventional ensemble learning (committee machine) technique to further improve prediction accuracy. Ensemble-based algorithms generally improve over individual base learners in terms of robustness and accuracy. Deep ensembles, however, are time-consuming to create and train. A pragmatic question is whether small-sized ensembles may lead to prediction improvement. Here we evaluated the efficacy of an ensemble learning technique using the latent spectral model (LSM), an efficient deep neural operator algorithm, as base learners. Preliminary results, obtained using the Illinois Basin-Decatur Project (IBDP) carbon sequestration data/model, show that small-sized ensembles can improve prediction over the base learners, achieving prediction accuracy of ~1.6 psi root mean square error (RMSE) on pressure (relative the average reservoir pressure of 3150 psi), and less than 1.3% for saturation.

Sun, Alexander↗

DOE OSTI2023

Bridging the Gap between Cosmological Simulations with Graph Neural Networks and Domain Adaptation

Deep learning models have been shown to outperform methods that rely on summary statistics, like the power spectrum, in extracting information from complex cosmological data sets. However, due to differences in the subgrid physics implementation and numerical approximations across different simulation suites, models trained on data from one cosmological simulation show a drop in performance when tested on another. Similarly, models trained on any of the simulations would also likely experience a drop in performance when applied to observational data. Training on data from two different suites of the CAMELS hydrodynamic cosmological simulations, we examine the generalization capabilities of Domain Adaptive Graph Neural Networks (DA-GNNs). By utilizing GNNs, we capitalize on their capacity to capture structured scale-free cosmological information from galaxy distributions. Moreover, by including unsupervised domain adaptation via Maximum Mean Discrepancy (MMD), we enable our models to extract domain-invariant features. We demonstrate that DA-GNN achieves higher accuracy and robustness on cross dataset tasks (up to 28% better relative error and up to almost an order of magnitude better χ 2 ). Using data visualizations, we show the effects of domain adaptation on proper latent space data alignment. This shows that DA-GNNs are a promising method for extracting domain-independent cosmological information, a vital step toward robust deep learning for real cosmic survey data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Microbarograph - ESRL Hi-Res Microbarograph, Troutdale - Raw Data

High-precision barometers (Paroscientific 6000-16B-IS) are combined with Nishiyama-Bedard Quad Disk pressure probes, measuring pressure (mb) at the surface, nominally 2 m above ground level. Data are sampled at 20 Hz for potential studies of turbulence. The sensors' high accuracy makes them useful for determining horizontal pressure gradients and their relation to wind ramp events, as well as the temporal variability of pressure associated with mountain wakes and waves. **Note different ASCII file formats for Goldendale (z04) and Walla Walla (z09) sites.**

17 WIND ENERGY↗

DOE OSTI2023

Microbarograph - ESRL Hi-Res Microbarograph, Bonneville - Raw Data

High-precision barometers (Paroscientific 6000-16B-IS) are combined with Nishiyama-Bedard Quad Disk pressure probes, measuring pressure (mb) at the surface, nominally 2 m above ground level. Data are sampled at 20 Hz for potential studies of turbulence. The sensors' high accuracy makes them useful for determining horizontal pressure gradients and their relation to wind ramp events, as well as the temporal variability of pressure associated with mountain wakes and waves. **Note different ASCII file formats for Goldendale (z04) and Walla Walla (z09) sites.**

17 WIND ENERGY↗

DOE OSTI2023

Microbarograph - ESRL Hi-Res Microbarograph, Goldendale - Raw Data

High-precision barometers (Paroscientific 6000-16B-IS) are combined with Nishiyama-Bedard Quad Disk pressure probes, measuring pressure (mb) at the surface, nominally 2 m above ground level. Data are sampled at 20 Hz for potential studies of turbulence. The sensors' high accuracy makes them useful for determining horizontal pressure gradients and their relation to wind ramp events, as well as the temporal variability of pressure associated with mountain wakes and waves. **Note different ASCII file formats for Goldendale (z04) and Walla Walla (z09) sites.**

17 WIND ENERGY↗

DOE OSTI2023

Microbarograph - ESRL Hi-Res Microbarograph, Hood River - Raw Data

High-precision barometers (Paroscientific 6000-16B-IS) are combined with Nishiyama-Bedard Quad Disk pressure probes, measuring pressure (mb) at the surface, nominally 2 m above ground level. Data are sampled at 20 Hz for potential studies of turbulence. The sensors' high accuracy makes them useful for determining horizontal pressure gradients and their relation to wind ramp events, as well as the temporal variability of pressure associated with mountain wakes and waves. **Note different ASCII file formats for Goldendale (z04) and Walla Walla (z09) sites.**

17 WIND ENERGY↗

DOE OSTI2023

Microbarograph - ESRL Hi-Res Microbarograph, Wasco Airport - Raw Data

High-precision barometers (Paroscientific 6000-16B-IS) are combined with Nishiyama-Bedard Quad Disk pressure probes, measuring pressure (mb) at the surface, nominally 2 m above ground level. Data are sampled at 20 Hz for potential studies of turbulence. The sensors' high accuracy makes them useful for determining horizontal pressure gradients and their relation to wind ramp events, as well as the temporal variability of pressure associated with mountain wakes and waves. **Note different ASCII file formats for Goldendale (z04) and Walla Walla (z09) sites.**

17 WIND ENERGY↗

DOE OSTI2023

Microbarograph - ESRL Hi-Res Microbarograph, Boardman - Raw Data

High-precision barometers (Paroscientific 6000-16B-IS) are combined with Nishiyama-Bedard Quad Disk pressure probes, measuring pressure (mb) at the surface, nominally 2 m above ground level. Data are sampled at 20 Hz for potential studies of turbulence. The sensors' high accuracy makes them useful for determining horizontal pressure gradients and their relation to wind ramp events, as well as the temporal variability of pressure associated with mountain wakes and waves. **Note different ASCII file formats for Goldendale (z04) and Walla Walla (z09) sites.**

17 WIND ENERGY↗

DOE OSTI2023

Microbarograph - ESRL Hi-Res Microbarograph, Condon - Raw Data

High-precision barometers (Paroscientific 6000-16B-IS) are combined with Nishiyama-Bedard Quad Disk pressure probes, measuring pressure (mb) at the surface, nominally 2 m above ground level. Data are sampled at 20 Hz for potential studies of turbulence. The sensors' high accuracy makes them useful for determining horizontal pressure gradients and their relation to wind ramp events, as well as the temporal variability of pressure associated with mountain wakes and waves. **Note different ASCII file formats for Goldendale (z04) and Walla Walla (z09) sites.**

17 WIND ENERGY↗

DOE OSTI2023

Microbarograph - ESRL Hi-Res Microbarograph, John Day - Raw Data

High-precision barometers (Paroscientific 6000-16B-IS) are combined with Nishiyama-Bedard Quad Disk pressure probes, measuring pressure (mb) at the surface, nominally 2 m above ground level. Data are sampled at 20 Hz for potential studies of turbulence. The sensors' high accuracy makes them useful for determining horizontal pressure gradients and their relation to wind ramp events, as well as the temporal variability of pressure associated with mountain wakes and waves. **Note different ASCII file formats for Goldendale (z04) and Walla Walla (z09) sites.**

17 WIND ENERGY↗

DOE OSTI2023

Microbarograph - ESRL Hi-Res Microbarograph, Goldendale - Reviewed Data

High-precision barometers (Paroscientific 6000-16B-IS) are combined with Nishiyama-Bedard Quad Disk pressure probes, measuring pressure (mb) at the surface, nominally 2 m above ground level. Data are sampled at 20 Hz for potential studies of turbulence. The sensors' high accuracy makes them useful for determining horizontal pressure gradients and their relation to wind ramp events, as well as the temporal variability of pressure associated with mountain wakes and waves. **Note different ASCII file formats for Goldendale (z04) and Walla Walla (z09) sites.**

17 WIND ENERGY↗

DOE OSTI2023

Microbarograph - ESRL Hi-Res Microbarograph, Hood River - Reviewed Data

High-precision barometers (Paroscientific 6000-16B-IS) are combined with Nishiyama-Bedard Quad Disk pressure probes, measuring pressure (mb) at the surface, nominally 2 m above ground level. Data are sampled at 20 Hz for potential studies of turbulence. The sensors' high accuracy makes them useful for determining horizontal pressure gradients and their relation to wind ramp events, as well as the temporal variability of pressure associated with mountain wakes and waves. **Note different ASCII file formats for Goldendale (z04) and Walla Walla (z09) sites.**

17 WIND ENERGY↗