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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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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The seventh blind test of crystal structure prediction: structure ranking methods

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol −1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.

Chemistry↗
DOE OSTI2021

TriGORank: A Gene Ontology Enriched Learning-to-Rank Framework for Trigenic Fitness Prediction

Machine learning (ML) has been gaining interest in the metabolic engineering community as a means to automate prediction tasks. In this work, we introduce and study the task of using ML to recommend high-fitness triplet mutants as candidates for wet-lab experiments. We first utilize individual fitness and digenic fitness scores as features and train machine learning models that produce a ranked list, from high to low fitness scores, for triplet gene mutants of S. cerevisiae. Then, we incorporate prior metabolic knowledge from an existing gene ontology, by designing a novel graph representation and deducing features that can capture gene similarity and gene interactions. Lastly, experimental results show that our proposed gene ontology enriched model, termed TriGORank, improves both performance and explainability.

Labhishetty, Sahiti↗
DOE OSTI2020

Model-Free State Estimation Using Low-Rank Canonical Polyadic Decomposition

As electric grids experience high penetration levels of renewable generation, fundamental changes are required to address real-time situational awareness. Here, we utilize unique traits of tensors to devise a model-free situational awareness and energy forecasting framework for distribution networks. This work formulates the state of the network at multiple time instants as a three-way tensor; hence, recovering full state information of the network is tantamount to estimating all the values of the tensor. Given measurements received from µphasor measurement units and/or smart meters, the recovery of unobserved quantities is carried out using the low-rank canonical polyadic decomposition of the state tensor—that is, the state estimation task is posed as a tensor imputation problem utilizing observed patterns in measured (sampled) quantities. Two structured sampling schemes are considered, namely, asynchronous slab and fiber sampling. For both schemes, we present sufficient conditions on the number of sampled slabs and fibers that guarantee identifiability of the factors of the state tensor. Numerical results demonstrate the ability of the proposed framework to achieve high estimation accuracy in multiple sampling scenarios.

42 ENGINEERING↗
DOE OSTI2022

Real-time Event Detection Using Rank Signatures of Real-world PMU Data

Timely detection of power system events is a crucial task, which can facilitate the implementation of remedial actions to improve reliability, resiliency, and security of the system. Meanwhile, the widespread deployment of phasor measurement units (PMUs) makes it possible to develop data-driven event detection techniques. However, relying purely on data without incorporating domain knowledge for the event detection task in power systems poses substantial security and stability risks due to issues associated with data misinterpretation and model accuracy. In this regard, we propose a real-time event detection method using real-world PMU data by incorporating domain knowledge to adequately capture the event signatures. Specifically, we track the change in rank signatures of PMU data to accurately localize the events. To optimize the detection process, we incorporate an offline Bayesian optimization algorithm to tune the parameters by efficiently searching for the best values. The experiments using the real-world PMU dataset from a U.S. interconnection show that the proposed event detection approach can efficiently detect the events from PMU data streams with high accuracy.

Ghasemkhani, Amir↗
DOE OSTI2022

Inference for Nonparanormal Partial Correlation via Regularized Rank-Based Nodewise Regression

Abstract Partial correlation is a common tool in studying conditional dependence for Gaussian distributed data. However, partial correlation being zero may not be equivalent to conditional independence under non-Gaussian distributions. In this paper, we propose a statistical inference procedure for partial correlations under the high-dimensional nonparanormal (NPN) model where the observed data are normally distributed after certain monotone transformations. The NPN partial correlation is the partial correlation of the normal transformed data under the NPN model, which is a more general measure of conditional dependence. We estimate the NPN partial correlations by regularized nodewise regression based on the empirical ranks of the original data. A multiple testing procedure is proposed to identify the nonzero NPN partial correlations. The proposed method can be carried out by a simple coordinate descent algorithm for lasso optimization. It is easy-to-implement and computationally more efficient compared to the existing methods for estimating NPN graphical models. Theoretical results are developed to show the asymptotic normality of the proposed estimator and to justify the proposed multiple testing procedure. Numerical simulations and a case study on brain imaging data demonstrate the utility of the proposed procedure and evaluate its performance compared to the existing methods. Data used in preparation of this article were obtained from the Alzheimer's Disease Neuroimaging Initiative (ADNI) database.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

CAFE AU LAIT: Compute-Aware Federated Augmented Low-Rank AI Training

Federated finetuning is crucial for unlocking the knowledge embedded in pretrained Large Language Models (LLMs) when data are geographically distributed across clients. Unlike finetuning with data from a single institution, federated finetuning allows collaboration across multiple institutions, enabling the utilization of diverse and decentralized datasets while preserving data privacy. Given the high computing costs of LLM training and the emphasis on energy efficiency in Federated Learning (FL), Low-Rank Adaptation (LoRA) has emerged as a widely adopted algorithm due to its significantly reduced number of trainable parameters. However, this assumes that all data silos have the necessary computing resources to compute local updates of LLMs. Nevertheless, in practice, the computing resources across clients are highly heterogeneous: while some may have access to hundreds of GPUs, others might have limited or no GPU access. Recently, federated finetuning using synthetic data has been proposed, allowing clients to participate in a collaborative training run without training LLMs locally. However, our experimental results reveal a performance gap between models trained using synthetic data and those trained using local updates. Motivated by the observed heterogeneity in computing resources and the performance gap, we propose a novel two-stage algorithm that leverages the storage and computing capabilities of a strong server. In the first stage, under the coordination of the strong server, clients with limited computing resources collaborate to generate synthetic data, which is transferred to and stored on the strong server. In the second stage, the strong server uses this synthetic data on behalf of the resource-constrained clients to perform federated LoRA finetuning alongside clients with sufficient computing resources. This approach ensures that all clients can participate in the finetuning process. Experimental results demonstrate that incorporating local updates from even a small fraction of clients improves performance compared to using synthetic data for all clients. Furthermore, we incorporate the Gaussian mechanism in both stages to guarantee client-level differential privacy.

Wang, Jiayi [ORNL]↗
DOE OSTI2020

Collective Risk Ranking of Highway Segments on the Basis of Severity-Weighted Crash Rates

This study is intended to focus on the major factors affecting traffic crash rates and severity levels, in addition to identifying crash-prone locations (i.e., black spots) based on the two indicators. The available crash data for different road segments used for the analysis were obtained from the Washington state database provided by the Highway Safety Information System (HSIS) for the years 2006 to 2011. A Random Forest (RF) classifier was used to predict the outcome level of crash severity, while crash rates were predicted by applying RF regressor. Certain features were selected for each model besides the abstraction of new features to check if there are unobserved correlations affecting the independent variables, such as accounting for the number and weight of crashes within 1 km2 area by implementing the Getis-Ord Gi∗ index. Moreover, to calculate the collective risk (CR) score, crash rates were adjusted to incorporate crash severity weights (cost per severity type) and regression-to-the-mean (RTM) bias via Empirical Bayes (EB) method. Finally, segments were ranked according to their CR score.

Li, Dawei↗
DOE OSTI2025

Data Agnostic Feature-Target Analysis & Ranking Machine Learning Pipeline (DAFTAR-ML) v0.1.0

DAFTAR-ML is a specialized machine-learning pipeline that identifies relevant features based on their relationship to a target variable. Many ML pipelines focus solely on prediction, and feature ranking is often absent or lacks robust statistical methods. DAFTAR-ML performs its tasks with this outcome in mind. Model training is robust, using nested cross-validation and hyperparameter tuning. Instead of relying on native feature-importance scores, it employs SHAP (SHapley Additive exPlanations) to quantify feature importance. The pipeline also produces comprehensive results, including publication-quality visualizations.

Melie, Tina [Lawrence Berkeley National Laboratory↗
DOE OSTI2023

Satellite-Based Ranking of the World’s Hottest and Coldest Cities Reveals Inequitable Distribution of Temperature Extremes

The identification of the world’s hottest and coldest cities fascinates both the public and the scientific community. However, the ranking of city temperatures, especially from the perspective of human discomfort, has been difficult. Here we estimated the monthly mean maximum and minimum 1-km resolution urban temperatures of 13,135 cities worldwide (2003–19) from the thermal discomfort perspective by combining in situ measurements, satellite-based land surface temperatures, fine-resolution intracity data, and reanalysis data. Manama, Bahrain, was identified as the hottest city (48.18° ± 1.31°C) and Yakutsk, Russia (–42.96° ± 0.72°C), as the coldest city. The global city temperatures followed a power-law pattern, characterized by cities with <0.3 million inhabitants covering 80% of the top 20% global cities with extreme temperatures. Our study reveals an inequitable pattern of global city temperature extremes and highlights the urgency of developing appropriate strategies to reduce climate change risks in small- and medium-sized cities with low development levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Recent progress on understanding the temperature-dependent irradiation resistance ranking among NiFe, NiCoCr, and NiCoFeCr alloys: A review

Systematic temperature-effects investigations on damage evolution in ion-irradiated Ni-based concentrated solid-solution alloys (CSAs) are pivotal to provide reliance on their use in nuclear applications. Here, in search of the origin behind the temperature-dependent irradiation resistance ranking among equiatomic NiFe, NiCoCr and NiCoFeCr alloys, we have compared, previously experimental and theoretical published data involving ion irradiation experiments performed on these alloys with new ion channeling results from ion-irradiated NiCoFeCr at 500 K. Moreover, the current results are compared with independent theoretical calculations and relevant TEM results from literature, which allow us to suggest that the lower migration energy of vacancies in NiCoCr, as compared with those in NiFe and NiCoFeCr, is the reason behind why NiCoCr is no longer outperforming NiFe under ion irradiation above 300 K.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

A copula-based rank histogram ensemble filter

Serial ensemble filters implement triangular probability transport maps to reduce high-dimensional inference problems to sequences of state-by-state univariate inference problems. The univariate inference problems are solved by sampling posterior probability densities obtained by combining constructed prior densities with observational likelihoods according to Bayes' rule. Many serial filters in the literature focus on representing the marginal posterior densities of each state. However, rigorously capturing the conditional dependencies between the different univariate inferences is crucial to correctly sampling multidimensional posteriors. This work proposes a new serial ensemble filter, called the copula rank histogram filter (CoRHF), that seeks to capture the conditional dependency structure between variables via empirical copula estimates; these estimates are used to rigorously implement the triangular (state-by-state univariate) Bayesian inference. The success of the CoRHF is demonstrated on two-dimensional examples and the Lorenz'63 problem. A practical extension to the high-dimensional setting is developed by localizing the empirical copula estimation, and is demonstrated on the Lorenz'96 problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Classification of all $\mathcal{N}\geq 3$ moduli space orbifold geometries at rank 2

We classify orbifold geometries which can be interpreted as moduli spaces of four-dimensional \mathcal{N}\geq 3 𝒩 ≥ 3 superconformal field theories up to rank 2 (complex dimension 6). The large majority of the geometries we find correspond to moduli spaces of known theories or discretely gauged version of them. Remarkably, we find 6 geometries which are not realized by any known theory, of which 3 have an \mathcal{N}=2 𝒩 = 2 Coulomb branch slice with a non-freely generated coordinate ring, suggesting the existence of new, exotic \mathcal{N}=3 𝒩 = 3 theories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Economic Extraction and Recovery of REEs and Production of Clean Value-Added Products from Low-Rank Coal Fly Ash

The University of North Dakota (UND) Energy & Environmental Research Center (EERC) teamed with Pacific Northwest National Laboratory (PNNL) , the North Dakota Industrial Commission Lignite Research Program, and commercial partners Basin Electric Power Cooperative, Great River Energy, and Southern Company to execute a Cooperative Agreement funded by the U.S. Department of Energy’s (DOE’s) National Energy Technology Laboratory (NETL) focused on identifying unique pathways and pretreatments to extract rare-earth elements (REEs) from low-rank coal (LRC) ash in a more economical and environmentally benign manner than current methods. The EERC drew upon the unique and deep knowledge of the team regarding LRC geochemistry, ash transformation mechanisms during combustion, and fly ash chemistry in the approach to understand the portioning of REEs in LRC ash. A comprehensive characterization effort was undertaken to fully establish the form, associations, and partitioning of the REEs and other elements/minerals of interest in fly ash, as well as the ash chemistry, mineralogy, and morphology. Using this information, the team tested methods of REE extraction to take advantage of the unique and advantageous properties of LRC ash. Multiple complementary approaches were evaluated that combined both novel and proven methods to develop an extractive process for REEs and other high-value metals from LRC ash that provide technological and economic progress on the current state of the art. Methodologies were also evaluated for the potential to synergistically remove toxic metals while extracting other high-value metals from the ash, generating a clean, safe ash material as a value-added product. This would eliminate waste and offer significant additional revenue potential. Based on laboratory-scale testing, an initial high-level technical and economic analysis to estimate operating expenses and product revenues to guide future phases of technology development was implemented. By focusing on minimizing process steps and consumptive use of extraction solutions, a tunable, economically viable process for REE extraction from LRC ash was developed. The tunable process has the ability to be adjusted to adapt to the differing ash chemical and physical properties that are characteristic of LRC ash. This is key to deployment as a commercial process. In demonstrating the process, the EERC was able to illustrate mixed REE concentration greater than the goal of 2 wt%. High-level economic analysis of the process with LRC ash of moderate REE levels demonstrated the potential of the process, but recovery of just the REEs was insufficient to cover operational costs. With the additional extraction of other high-value metals found in LRC ash, the process economics approach would break even, and it is anticipated that with process optimization, the developed process could potentially be economically sound. The same economic analysis performed utilizing LRC ash with high levels of REEs showed the recovery of the REEs alone would make the process economically viable even without further optimization.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Tensor Text-Mining Methods for Malware Identification and Detection, Malware Dynamics Characterization, and Hosts Ranking

Malware is one of the most persistent and costly cyber threats endangering reputation, confidentiality, integrity, and availability for organizations and national security. Consequently, many of the incident detection and prevention systems, and incident responders have begun to utilize machine learning as a helper in the fight against malware and other cyber threats. However, cyber defenders rely on interpretability and generalizability, yet the popular machine learning methods are black-box and often use traditional supervised solutions that do not generalize to novel malware. Therefore, there is a need to improve the existing solutions. At the same time, the majority of the prior research ignored essential evaluation criteria when reporting the results of their methods, which disables the safe reproducibility of the methods in a production environment. Tensor decomposition, on the other hand, enables interpretable unsupervised analysis of the large-scale data for the discovery of hidden patterns. Our findings, performed on real-world and large-scale experiments, show that tensor factorization-based methods yield performance results that surpasses or competes with existing supervised solutions with the added benefit of interpretability and generalizability. With the ability to analyze complex and large-scale data using tensors, we report results that reflect real-world production environments. We propose to develop new game- changing tools for malware identification and characterization that can trace malware evolution, rank the infected or malicious hosts, and streamline the work of incident response teams, malware analysts, and incident detection and prevention systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Phenomenon Identification and Ranking Table Analysis for Thermal Energy Storage Technologies Integration with Advanced Nuclear Reactors

This report provides an overview of the Phenomena Identification and Ranking Table (PIRT) analysis of thermal energy storage (TES) systems for possible integration with various types of advanced nuclear power plants (NPPs). Advanced NPPs will potentially need to operate in environments where power generation flexibility is more highly valued than the stability or baseload generation capability for conventional demand curves. TES systems would enable NPPs to respond nimbly to market variability and could also position advanced NPPs to participate differently in restructured markets, thus further enhancing their economic competitiveness. TES systems could also benefit the electric grid by eliminating the need for peaking plants, as well as by improving the economic performance of baseload NPPs. While TES technologies afford a unique opportunity to address many of these challenges, the applicability of these systems is also complicated by the fact that various advanced NPPs are designed differently, each with its own temperature range, size, operating fluids, and operating conditions. Hence, TES systems face significant barriers to investment, as more information on their compatibility and performance metrics is needed to quantify the advantages provided by each, as well as the challenges these technologies might face if coupled with a particular type of advanced NPP. This report explores the possibility of integrating a wide variety of TES technologies with various categories of advanced NPPs, based on their operating characteristics. To help users and developers decide which TES technology is best suited to a particular category of advanced NPPs, this research developed a PIRT of 10 TES systems that could potentially be coupled with advanced NPPs, which themselves are divided into nine categories based on their operating conditions. Each advanced NPP category is evaluated for compatibility with the 10 TES systems by assembling and discussing a database of information concerning 10 engineering questions (defined herein in as figures of merit [FOMs]), such as: technology readiness level (TRL), temperature compatibility, energy density, size, cycle frequency, ramp time, realignment frequency, geographic needs, environmental impact, and interventions. By assembling a database of information concerning the TES technologies’ compatibility with various advanced NPP systems, this study can help developers acquaint themselves with a particular TES technology before choosing to build a new integrated installation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Cost and Performance Baseline for Fossil Energy Plants, Volume 3 – Low Rank Coal and Natural Gas to Electricity

Presentation by the National Energy Technology Laboratory (NETL) on performance and cost results of utilizing low rank coals and natural gas to produce electricity, including the effects of carbon capture. The coal plants are located in elevated terrain, and the natural gas plants are sited in the same conditions to allow comparability of elevation impacts. The study reports on overall performance of both fuel types, without and with carbon capture, and gives comparisons of the levelized cost of electricity for each unit. This presentation was given at the 2022 Pittsburgh Coal Conference.

James, III, Robert E.↗
DOE OSTI2024

A Low-Rank QTT-based Finite Element Method for Elasticity Problems

We present an efficient and robust numerical algorithm for solving the linear elasticity problem that combines the Quantized Tensor Train format and a domain partitioning strategy. This approach makes it possible to solve the linear elasticity problem on a computational domain that is more general than a square. By integrating Z-ordering and subdomain concatenation, our method substantially decreases memory usage and achieves a notable reduction in rank compared to established Finite Element implementations like the FEniCS platform. This efficiency is maintained while still guaranteeing exponential convergence with respect to the number of degrees of freedom. This performance gain, however, requires a fundamental rethinking of how core finite element operations are implemented. This includes changes to mesh discretization, node and degree of freedom ordering, stiffness matrix and internal nodal force assembly, and the execution of algebraic matrix-vector operations. In this work, we discuss all these aspects in detail and assess the method’s performance in the numerical approximation of three representative test cases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Developing a Prototype Methodology to Rank CO2-EOR Wells and Assess Their Reuse Potential for Geologic Carbon Sequestration

This study presents a prototype methodology for evaluating the reuse potential of Class II CO₂-enhanced oil recovery (CO₂-EOR) wells as Class VI wells for geologic carbon sequestration. The approach focuses on assessing wellbore construction materials—casing, cement, tubing, and packers—based on U.S. Environmental Protection Agency (EPA) Class VI well conversion guidelines. Utilizing Python scripts and JSON representations, the methodology automates checks on digitized Texas Railroad Commission (TRRC) data to rank wells based on regulatory and integrity criteria. Key factors include casing integrity, cementing techniques, tubing compatibility, and packer selection. Due to limitations in digitized data, manual verification is required for certain sections. Future enhancements include incorporating non-digitized data via web scraping and machine learning. This research provides a practical framework for well owners and regulators, supporting informed decision-making for sustainable CO₂ storage.

carbon sequestration↗