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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Vegetation Greening Mitigates the Impacts of Increasing Extreme Rainfall on Runoff Events

Future flood risk assessment has primarily focused on heavy rainfall as the main driver, with the assumption that projected increases in extreme rain events will lead to subsequent flooding. However, the presence of and changes in vegetation have long been known to influence the relationship between rainfall and runoff. Here, we extract historical (1850–1880) and projected (2070–2100) daily extreme rainfall events, the corresponding runoff, and antecedent conditions simulated in a prominent large Earth system model ensemble to examine the shifting extreme rainfall and runoff relationship. Even with widespread projected increases in the magnitude (78% of the land surface) and number (72%) of extreme rainfall events, we find projected declines in event-based runoff ratio (runoff/rainfall) for a majority (57%) of the Earth surface. Runoff ratio declines are linked with decreases in antecedent soil water driven by greater transpiration and canopy evaporation (both linked to vegetation greening) compared to areas with runoff ratio increases. Using a machine learning regression tree approach, we find that changes in canopy evaporation is the most important variable related to changes in antecedent soil water content in areas of decreased runoff ratios (with minimal changes in antecedent rainfall) while antecedent ground evaporation is the most important variable in areas of increased runoff ratios. Our results suggest that simulated interactions between vegetation greening, increasing evaporative demand, and antecedent soil drying are projected to diminish runoff associated with extreme rainfall events, with important implications for society.

soil moisture↗
DOE OSTI2023

Using Co-Optimized Machine Learned Manifolds for Modeling Chemically Reacting Flows

Chemically reacting flows play a key role in a wide range of engineered systems, from chemical and polymer processing to combustion-based energy conversion technologies. Simulations of these flows involve solving a coupled set of partial differential equations for mass, momentum, energy, and all relevant chemical species in the system. Chemical reaction pathways may be extremely complex and involve hundreds or more intermediate species, with reactions that occur over timescales varying by several orders of magnitude - presenting a significant numerical stiffness challenge. The combination of these factors makes simulation of chemically reacting flows vastly more expensive than nonreactive simulations, and often makes direct solution of the governing equations intractable. It is necessary to apply lower-fidelity models in place of the detailed governing equations in order to reduce computational cost to enable reacting flow simulation tools to be used in the engineering design process. Many of the models employed for this purpose are based on reducing the dimension of the thermochemical state, motivated by the observation that the observed thermochemical states in a system lie on a low-dimensional manifold in thermochemical state space. This behavior occurs due to the fast equilibration of certain reactive and transport processes, and physics-based manifold models rely on idealized assumptions about the balance of timescales and the way in which chemistry and transport are coupled. In this work, we apply a novel method for data-driven manifold-based modeling that can leverage data from high-fidelity reacting flow simulations to improve model accuracy in cases where the physics-based modeling assumptions break down. The approach is designed to be broadly applicable across chemically reacting flow systems but is applied here to turbulent combustion modeling.

machine learning↗
DOE OSTI2023

Encoding integers and rationals on neuromorphic computers using virtual neuron

Abstract Neuromorphic computers emulate the human brain while being extremely power efficient for computing tasks. In fact, they are poised to be critical for energy-efficient computing in the future. Neuromorphic computers are primarily used in spiking neural network–based machine learning applications. However, they are known to be Turing-complete, and in theory can perform all general-purpose computation. One of the biggest bottlenecks in realizing general-purpose computations on neuromorphic computers today is the inability to efficiently encode data on the neuromorphic computers. To fully realize the potential of neuromorphic computers for energy-efficient general-purpose computing, efficient mechanisms must be devised for encoding numbers. Current encoding mechanisms (e.g., binning, rate-based encoding, and time-based encoding) have limited applicability and are not suited for general-purpose computation. In this paper, we present the virtual neuron abstraction as a mechanism for encoding and adding integers and rational numbers by using spiking neural network primitives. We evaluate the performance of the virtual neuron on physical and simulated neuromorphic hardware. We estimate that the virtual neuron could perform an addition operation using just 23 nJ of energy on average with a mixed-signal, memristor-based neuromorphic processor. We also demonstrate the utility of the virtual neuron by using it in some of the μ -recursive functions, which are the building blocks of general-purpose computation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Applying deep learning methods to develop new models of molecular charge transfer, nonadiabatic dynamics, and nonlinear spectroscopy in the condensed phase

Photon- and field-induced charge transfer has central importance in the generation and storage of electricity, the novel properties of materials, photo-induced catalysis, and electro-optic activity (e.g., photovoltaic cells, fuel cells, and organic chromophores for use in optical fibers and light-emission diodes). These non-equilibrium electronic and chemical transformations are probed by ultrafast, nonlinear spectroscopies. Accurate simulations play a crucial role in our ability to understand, optimize, and control these transformations. This project applies modern deep learning and machine learning (ML) methods to dramatically improve models of electronic dynamics, electronic-nuclear dynamics, and spectroscopic measurements for improved simulations of chemistry in complex environments, far from equilibrium phenomena, and processes in extreme environments, such as materials exposed to strong or resonant fields. This project develops accurate neural net models that go beyond predictive capability to also provide new insight into the fundamental physics underlying electron and nuclear dynamics. To achieve its objectives, this project explores and develops customized versions of high-capacity deep learning algorithms/models. These techniques are developed with an emphasis on fundamental chemical insight, not just predictive accuracy, to assist the development of the next generation of quantum simulation methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Application of Machine Learning Algorithms to the Study of Noise Artifacts in Gravitational-Wave Data

The sensitivity of searches for astrophysical transients in data from the Laser Interferometer Gravitationalwave Observatory (LIGO) is generally limited by the presence of transient, non-Gaussian noise artifacts, which occur at a high-enough rate such that accidental coincidence across multiple detectors is non-negligible. Furthermore, non-Gaussian noise artifacts typically dominate over the background contributed from stationary noise. These "glitches" can easily be confused for transient gravitational-wave signals, and their robust identification and removal will help any search for astrophysical gravitational-waves. We apply Machine Learning Algorithms (MLAs) to the problem, using data from auxiliary channels within the LIGO detectors that monitor degrees of freedom unaffected by astrophysical signals. Terrestrial noise sources may manifest characteristic disturbances in these auxiliary channels, inducing non-trivial correlations with glitches in the gravitational-wave data. The number of auxiliary-channel parameters describing these disturbances may also be extremely large; high dimensionality is an area where MLAs are particularly well-suited. We demonstrate the feasibility and applicability of three very different MLAs: Artificial Neural Networks, Support Vector Machines, and Random Forests. These classifiers identify and remove a substantial fraction of the glitches present in two very different data sets: four weeks of LIGO's fourth science run and one week of LIGO's sixth science run. We observe that all three algorithms agree on which events are glitches to within 10% for the sixth science run data, and support this by showing that the different optimization criteria used by each classifier generate the same decision surface, based on a likelihood-ratio statistic. Furthermore, we find that all classifiers obtain similar limiting performance, suggesting that most of the useful information currently contained in the auxiliary channel parameters we extract is already being used. Future performance gains are thus likely to involve additional sources of information, rather than improvements in the MLAs themselves.

gravitational-wave data↗
DOE OSTI2025

Unsupervised discovery of extreme weather events using universal representations of emergent organization

Spontaneous self-organization is ubiquitous in systems far from thermodynamic equilibrium. While organized structures that emerge dominate transport properties, universal representations that identify and describe these key objects remain elusive. Here, we introduce a theoretically grounded framework for describing emergent organization that, via data-driven algorithms, is constructive in practice. Its building blocks are spacetime lightcones that embody how information propagates across a system through local interactions. We show that predictive equivalence classes of lightcones—local causal states—capture organized behaviors in complex spatiotemporal systems. Employing an unsupervised physics-informed machine learning algorithm and a high-performance computing implementation, we demonstrate automatically discovering organized structures in two real-world domain science problems. We show that local causal states identify vortices and track their power-law decay behavior in two-dimensional fluid turbulence. We then show how to detect and track familiar extreme weather events—hurricanes and atmospheric rivers—and discover other novel structures associated with precipitation extremes in high-resolution climate data at the grid-cell level.

Rupe, Adam [Pacific Northwest National Laboratory ↗
DOE OSTI2021

AI-Based Integrated Modeling and Observational Framework for Improving Seasonal to Decadal Prediction of Terrestrial Ecohydrological Extremes

Focal Areas: (1) Insight gleaned from complex data (both observed and simulated) using artificial intelligence(AI), big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI (2) Data acquisition and assimilation enabled by machine learning, AI, and advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

ELM2.1-XGBfire1.0: improving wildfire prediction by integrating a machine learning fire model in a land surface model

Wildfires have shown increasing trends in both frequency and severity across the contiguous United States (CONUS). However, process-based fire models have difficulties in accurately simulating the burned area over the CONUS due to a simplification of the physical process and cannot capture the interplay among fire, ignition, climate, and human activities. The deficiency of burned area simulation deteriorates the description of fire impact on energy balance, water budget, and carbon fluxes in the Earth system models (ESMs). Alternatively, fire models based on machine learning (ML), which capture statistical relationships between the burned area and environmental factors, have shown promising burned area predictions and corresponding fire impact simulation. We develop a hybrid framework (ELM2.1-XGBFire1.0) that integrates an eXtreme Gradient Boosting (XGBoost) wildfire model with the Energy Exascale Earth System Model (E3SM) land model (ELM) version 2.1. A Fortran–C–Python deep learning bridge is adapted to support online communication between ELM and the ML fire model. Specifically, the burned area predicted by the ML-based wildfire model is directly passed to ELM to adjust the carbon pool and vegetation dynamics after disturbance, which are then used as predictors in the ML-based fire model in the next time step. Evaluated against the historical burned area from Global Fire Emissions Database 5 from 2001–2019, the ELM2.1-XGBFire1.0 outperforms process-based fire models in terms of spatial distribution and seasonal variations. The ELM2.1-XGBFire1.0 has proven to be a new tool for studying vegetation–fire interactions and, more importantly, enables seamless exploration of climate–fire feedback, working as an active component of E3SM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Rapid detection of rare events from in situ X-ray diffraction data using machine learning

High-energy X-ray diffraction methods can non-destructively map the 3D microstructure and associated attributes of metallic polycrystalline engineering materials in their bulk form. These methods are often combined with external stimuli such as thermo-mechanical loading to take snapshots of the evolving microstructure and attributes over time. However, the extreme data volumes and the high costs of traditional data acquisition and reduction approaches pose a barrier to quickly extracting actionable insights and improving the temporal resolution of these snapshots. This article presents a fully automated technique capable of rapidly detecting the onset of plasticity in high-energy X-ray microscopy data. The technique is computationally faster by at least 50 times than the traditional approaches and works for data sets that are up to nine times sparser than a full data set. This new technique leverages self-supervised image representation learning and clustering to transform massive data sets into compact, semantic-rich representations of visually salient characteristics ( e.g. peak shapes). These characteristics can rapidly indicate anomalous events, such as changes in diffraction peak shapes. It is anticipated that this technique will provide just-in-time actionable information to drive smarter experiments that effectively deploy multi-modal X-ray diffraction methods spanning many decades of length scales.

Zheng, Weijian↗
DOE OSTI2021

Clustering Nuclear Magnetic Resonance: Machine learning assistive rapid two‐dimensional relaxometry mapping

Abstract Low‐field nuclear magnetic resonance (NMR) relaxometry is an attractive approach from point‐of‐care testing medical diagnosis to in situ oil‐gas exploration. One of the problems, however, is the inherently long relaxation time of the (liquid) samples, (and hence low signal‐to‐noise ratio) which causes unnecessarily long repetition time. In this work, a new class of methodology is presented for rapid and accurate object classification using NMR relaxometry with the aid of machine learning. It is demonstrated that the sensitivity and specificity of the classification is substantially improved with higher order of (pseudo)‐dimensionality (e.g., 2D‐ or multi‐dimensional). This new methodology (termed as ‘Clustering NMR’) may be extremely useful for rapid and accurate object classification (in less than a minute) using low‐field NMR.

Peng, Weng Kung↗
DOE OSTI2023

Perspectives on Artificial Intelligence for Predictions in Ecohydrology

Abstract In November 2021, the Artificial Intelligence for Earth System Predictability (AI4ESP) workshop was held, which involved hundreds of researchers from dozens of institutions. There were 17 sessions held at the workshop, including one on ecohydrology. The ecohydrology session included various breakout rooms that addressed specific topics, including 1) soils and belowground areas; 2) watersheds; 3) hydrology; 4) ecophysiology and plant hydraulics; 5) ecology; 6) extremes, disturbance and fire, and land-use and land-cover change; and 7) uncertainty quantification methods and techniques. In this paper, we investigate and report on the potential application of artificial intelligence and machine learning in ecohydrology, highlight outcomes of the ecohydrology session at the AI4ESP workshop, and provide visionary perspectives for future research in this area.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Physics-Informed Machine Learning from Observations for Clouds, Convection, and Precipitation Parameterizations and Analysis

Fusing learning from Earth observations from space and from the ground (e.g., ARM) with newly developed interpretable and generalizable physics-informed model structures to improve the parameterization of clouds and convection and advance the simulation, understanding and analysis of hydrological extreme events. This covers the prescribed foci of (2) predictive modeling using a hierarchy of models and (3) insight gleaned from complex data.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Divertor Plasma Detachment Control Neural Network

DivControlNN is a state-of-the-art software tool that leverages advanced machine learning techniques to predict and control divertor plasma behavior in fusion reactors. Plasma, a highly energetic and electrically charged gas, requires meticulous management to protect reactor components and maintain optimal energy production. Conventional simulation methods, although extremely detailed, typically demand extensive computational time-making them unsuitable for real-time control scenarios. DivControlNN addresses this challenge by learning from tens of thousands of high-fidelity simulations, thereby creating a rapid surrogate model that can deliver near-instantaneous predictions. At the core of its functionality is a sophisticated technique known as latent space mapping, which condenses complex, high-dimensional plasma data into a compact, lower-dimensional representation. This streamlined representation enables the system to quickly forecast essential plasma properties and determine the precise conditions required for effective detachment. Detachment is a crucial process in which the plasma is cooled before reaching the divertor plates, thereby reducing heat loads and mitigating material erosion. In recent experiments conducted on the KSTAR tokamak in South Korea, DivControlNN successfully guided the detachment process without any fine-tuning-even when applied to a new tungsten divertor configuration. By achieving a computational speed-up of over one hundred million times compared to traditional simulation methods while maintaining low prediction errors, DivControlNN stands to significantly enhance real-time control and diagnostic capabilities in future fusion reactors. This breakthrough paves the way for safer, more reliable reactor operation and represents a major advancement toward realizing fusion energy as a practical, sustainable, and clean power source.

Xu, Xueqiao [Lawrence Livermore National Laborator↗
DOE OSTI2023

Supporting Risk-informed Decision-making During Reactor Accidents

Uncertainty in severe accident evolution and outcome is driven by event bifurcations that represent distinctive challenges to defensive layers and tend to promote the emergence of discrete classes of core damage and accident risk. This discrete set of "attractor" states arise from the complex networks of competing physical phenomena and conditional event cascades occurring as the overall system degrades – a process that yields increasing degrees of freedom and accident progression pathways. Characterization of these event spaces has proven elusive to more traditional data interrogation methods, but proves tractable by application of more advanced data collection and machine learning approaches. Through application of these approaches we demonstrate a conceptual framework that enables real-time/robust, risk-informed decision-making support to improve accident mitigation and encourage “graceful exits” during low probability, extreme events limiting accident consequences. In this analysis, we simulated over 8,000 short-term station blackout (STSBO) accidents with the state-of-the-art integral severe accident code, MELCOR, and demonstrate the potential for ML approaches to predict simulation outcomes. We chose to pair ML tools with interpretable and mechanistic event trees for the considered STSBO accident space to predict the likelihood of future event paths along the tree. In addition to the current state of the system, we use information from recent trajectories of temperature, pressure, and other physical features, combining both the current state and past trajectories to forecast future event paths. Finally, we simulate the random injection of variable amounts of water to quantify the efficacy of available actions at reducing risks along the many branches in the event tree. We identify scenarios and windows of opportunity to mitigate risk as well as scenarios in which such actions are unlikely to alter the accident end-state.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Analysis of Correlation between Cold Weather Meteorological Variables and Electricity Outages

The significance of the impact of weather on the electric grid has grown as climate change continues to increase the frequency and intensity of extreme weather events. In recent years (2021-2022) in particular, extreme winter weather has affected the grid in locations in the US rarely exposed to extreme low temperatures, snow and icing conditions. Here we analyze the correlation between cold weather meteorological variables and electricity outages during two large winter storm events, Uri (February 2021) and Landon (February 2022) using Random Forest machine learning and Pearson’s correlation coefficient. Our geographical focus across the two storms is the state of Texas. Extrapolation of the method to winter weather impacts over other years and additional locations is proposed.

Dumas, Melissa↗
DOE OSTI2025

DuctGPT: A Generative Transformer for Forward Screening of Ductile Refractory Multi-Principal Element Alloys

Designing ductile materials for extreme environments such as fusion reactors requires a deep understanding of the complex interplay between electronic structure, mechanical stability, and wide compositional space. Here, in this work, we introduce DuctGPT, a physics-informed, GPT-powered machine learning platform that enables rapid and accurate prediction of ductility across a wide range of refractory multi-principal element alloys (MPEAs). Trained on both experimental and high-fidelity computational data, DuctGPT integrates descriptors such as density of states at the Fermi level, elastic constants, and valence electron concentration to capture the fundamental mechanisms governing ductile versus brittle behavior. Using this framework, we screen over 1000 compositions in of body-centered cubic (BCC) MPEAs, including two new alloy classes, i.e., NbTa-rich (NbTa $>$ 50 at.%) NbTa-Ti-V and W-rich ($>$ 50 at.%) W-Ti-V MPEAs, to rapidly identify promising alloy compositions with enhanced ductility. Validation against experimental data confirms the model's ability to predict ductility with high fidelity and low uncertainty. By leveraging conversational AI and robust physical modeling, DuctGPT provides a blueprint for the next generation of alloy design assistants, enabling human-AI collaboration in the accelerated discovery of ductile, high-performance materials for fusion, aerospace, and advanced manufacturing.

AI/ML↗
DOE OSTI2022

A reforecasting-based dynamic reserve estimation for variable renewable generation and demand uncertainty

The installed capacity of renewables-based energy sources has been increasing in traditional power systems. In order to accommodate the increased variability and uncertainty associated with the deeper penetration of renewable sources like solar and wind, adjusted amounts of dynamic reserve are needed. Although probabilistic dynamic reserve estimation methods have been previously developed, most of them consider the uncertainty to be represented by parametric density functions that tend to perform poorly under extreme events and, moreover, neglect uncertainty introduced by the forecasting model itself. Toward addressing these limitations, this work presents, for the first time, a dynamic reserve estimation method for flexibility that incorporates nonparametric density estimation and a machine learning based reforecasting to provide a day-ahead prediction of the mean and spread of uncertainty around the base forecast. The prediction is, in turn, used to estimate the up and down reserve relative to the base forecast. Here, the present method takes various endogenous and exogenous features, including the calendar variables, as input to estimate the day-ahead reserve. Using a combination of reforecasting and dynamic reserve estimation techniques, the method is shown to adjust better to the dynamic nature of reserve requirements providing only what is needed to accommodate the expected deviations. Considering California Independent System Operator (CAISO) solar, wind and load data over an 18 month period, up to 67% reduction in the amount of reserve capacity needed for a one day reserve and reserve penalty for solar uncertainty is demonstrated. Additionally, the risk of reserve insufficiency in meeting the net demand is reduced by 20% with the proposed method.

14 SOLAR ENERGY↗
DOE OSTI2022

BIPSPI+: Mining Type-Specific Datasets of Protein Complexes to Improve Protein Binding Site Prediction

Computational approaches for predicting protein-protein interfaces are extremely useful for understanding and modelling the quaternary structure of protein assemblies. In particular, partner-specific binding site prediction methods allow delineating the specific residues that compose the interface of protein complexes. In recent years, new machine learning and other algorithmic approaches have been proposed to solve this problem. However, little effort has been made in finding better training datasets to improve the performance of these methods. With the aim of vindicating the importance of the training set compilation procedure, in this work we present BIPSPI+, a new version of our original server trained on carefully curated datasets that outperforms our original predictor. We show how prediction performance can be improved by selecting specific datasets that better describe particular types of protein interactions and interfaces (e.g. homo/hetero). In addition, our upgraded web server offers a new set of functionalities such as the sequence-structure prediction mode, hetero- or homo-complex specialization and the guided docking tool that allows to compute 3D quaternary structure poses using the predicted interfaces. BIPSPI+ is freely available at https://bipspi.cnb.csic.es.

59 BASIC BIOLOGICAL SCIENCES↗