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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine-Learned Force Field Modeling of Metal Organic Frameworks for CO2 Direct Air Capture

To cope with legacy greenhouse gas emissions and to achieve net-zero emissions by 2050, the U.S. Department of Energy (DOE) is funding efforts to develop direct air capture (DAC), a method for removing CO2 directly from air. Metal organic frameworks (MOFs) have been studied as DAC sorbent materials because of their structural and chemical diversity. Thermodynamic calculations using classical force fields are often used to screen MOFs for their performance in separations such as CO2 capture. Machine-learned force fields (MLFFs) can use machine learning to form quantitative relationships between a material’s chemical structure and the forces and energies predicted by more accurate quantum mechanical calculations, such as dispersion-corrected density functional theory (DFT). These descriptions of forces and energies can be used to improve the accuracy of adsorption calculations. In this work, MLFF models were developed for MOFs to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption. These methods were parametrized based on thousands of DFT calculations of CO2 in flexible MOFs and used to predict MOF structural properties as well as CO2 adsorption properties.

Findley, John↗
DOE OSTI2023

Machine learning–assisted prediction of heat fluxes through thermally anisotropic building envelopes

Thermally anisotropic building envelope (TABE) is a novel active building envelope that can save energy use to maintain thermal comfort in buildings by redirecting heat and coolness from building envelopes to thermal loops. Finite element models (FEMs) can be used to compute the heat fluxes through TABEs, but the high computational cost of finite element simulations has prevented parametric studies and design optimizations. This paper proposes a domain knowledge–informed, finite element–based machine learning framework to reduce the computation cost for the energy management of buildings installed with TABE that uses a ground thermal loop. First, the training heat flux data set was generated by FEM simulations with different thermal loop schedules. Then, both shallow learning models (i.e., multivariate linear regression and eXtreme Gradient Boost, or XGBoost) and a deep learning model (i.e., deep neural network, or DNN) were trained to predict the heat fluxes. Domain knowledge was used for data preprocessing and feature selection. Finally, the suitability of the selected machine learning model was tested under different thermal loop schedules. Herein, the case study results showed that: (1) XGBoost can be as accurate as DNN (coefficient of determination equal to 0.81) with much less training time; (2) the annual energy cost savings for different thermal loop schedules obtained by the XGBoost-predicted and FEM-calculated heat fluxes are consistent, having a difference of only 4%; and (3) XGBoost can reduce the computation time for the annual energy analysis of the case study building with a given thermal loop schedule from around 12 h by using FEM to less than 1 min.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Deconvoluting thermomechanical effects in X-ray diffraction data using machine learning

X-ray diffraction is ideal for probing the sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and because of the inability to deconvolute the effects of different lattice deformation mechanisms. Here, we present a novel approach that uses combinations of physics-based modeling and machine learning to deconvolve thermal and mechanical elastic strains for diffraction data analysis. The method builds on a previous effort to extract thermal strain distribution information from diffraction data. The new approach is applied to extract the evolution of the thermomechanical state during laser melting of an Inconel 625 wall specimen which produces significant residual stress upon cooling. A combination of heat transfer and fluid flow, elasto-plasticity and X-ray diffraction simulations is used to generate training data for machine-learning (Gaussian process regression, GPR) models that map diffracted intensity distributions to underlying thermomechanical strain fields. First-principles density functional theory is used to determine accurate temperature-dependent thermal expansion and elastic stiffness used for elasto-plasticity modeling. The trained GPR models are found to be capable of deconvoluting the effects of thermal and mechanical strains, in addition to providing information about underlying strain distributions, even from complex diffraction patterns with irregularly shaped peaks.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Data-Driven Tailoring Optimization of Thermoset Polymers Using Ultrasonics and Machine Learning

Thermoset polymers are highly demanded for their structural robustness, thermal stability, and chemical resistance. Tailoring the properties of these polymers for high-performance applications is often preferred to designing brand-new polymers. However, the traditional destructive techniques used to characterize their properties as a function of manufacturing parameters are expensive and time-consuming. A novel non-destructive, data-driven method leveraging ultrasonics and machine learning techniques to tailor the properties of thermosets as a function of the manufacturing parameters is demonstrated. Thermoset epoxy samples with varying curing temperatures (15–40 °C) and curing agent amounts (±40%) were manufactured and tested. Their curing kinetics were monitored by determining the sound speed in the material in real time, while the longitudinal modulus of the samples was determined post-cure. Machine learning models were developed using a k-nearest neighbors algorithm. These models were implemented to predict the curing and final elastic properties using the manufacturing parameters, i.e., stoichiometry and curing temperature, and vice versa. Understanding and modeling how these parameters affect the cure kinetics and final properties will allow for efficient and reliable optimization of thermoset tailoring and manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

An integrated approach to examine fuel-cladding chemical interaction in HT9/U-10Zr metallic fast reactor fuels: Coupling machine learning with electron microscopy and local mechanical properties analysis

The metallic U-Zr nuclear fuel alloy has garnered renewed interest as a promising candidate for next-generation sodium-cooled fast reactors. Recent studies and technology assessments have identified several areas requiring improvements, enhanced knowledge, and reliable data to strengthen the U-Zr fuel design basis for qualification and commercial applications. One of the most challenging phenomena impacting this fuel system’s performance is fuel-cladding chemical interaction (FCCI). This work aimed to harvest FCCI data by examining selected HT9/U-10Zr (wt. %) fuel samples of prototypic full-length fuel pins through an integrated approach. This approach integrated scanning electron microscopy (SEM) microstructure characterization with localized mechanical properties examination to deepen understanding of FCCI phenomenon in HT9/U-10Zr fuel system. Particularly, this study focused on MFF fuel pins irradiated at Fast Flux Test Facility (FFTF), which aimed to qualify metallic fuel as a driver fuel for FFTF and to assess its viability for larger-scale fast reactors. Electron microscopy provided high confidence in detecting and distinguishing the different FCCI layers, while small-scale mechanical testing (SSMT) probed the mechanical properties of these layers. SEM examination of a MFF-2 pin 192167, with a time averaged inner cladding temperature (TICT) slightly over 500°C, revealed minimal cladding-side FCCI (cladding wastage). In contrast, significantly thicker cladding wastage comprising two distinct sublayers was observed in samples from the thermally hot MFF-3 pin 193045 and MFF-5 pin 195011 where the TICT ranged from 610-635°C. SSMT indicated complete embrittlement in the sublayer adjacent to the fuel and a tendency toward embrittlement in the other sublayer. Additionally, a new machine learning method was developed, validated, and used to quantify cladding wastage thickness. The machine learning method reliably predicted the wastage thickness across various fuel pins and sample cross-sections. Furthermore, the available cladding wastage data from HT9/U-10Zr fuel system demonstrated a strong temperature dependency. However, the dataset remains small, and ongoing research activities are essential to further understand the FCCI phenomenon and develop a reliable FCCI model for enhanced fuel performance simulation under various conditions.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

When less is more: How increasing the complexity of machine learning strategies for geothermal energy assessments may not lead toward better estimates

Previous moderate- and high-temperature geothermal resource assessments of the western United States utilized data-driven methods and expert decisions to estimate resource favorability. Although expert decisions can add confidence to the modeling process by ensuring reasonable models are employed, expert decisions also introduce human and, thereby, model bias. This bias can present a source of error that reduces the predictive performance of the models and confidence in the resulting resource estimates. Our study aims to develop robust data-driven methods with the goals of reducing bias and improving predictive ability. We present and compare nine favorability maps for geothermal resources in the western United States using data from the U.S. Geological Survey's 2008 geothermal resource assessment. Two favorability maps are created using the expert decision-dependent methods from the 2008 assessment (i.e., weight-of-evidence and logistic regression). With the same data, we then create six different favorability maps using logistic regression (without underlying expert decisions), XGBoost, and support-vector machines paired with two training strategies. The training strategies are customized to address the inherent challenges of applying machine learning to the geothermal training data, which have no negative examples and severe class imbalance. We also create another favorability map using an artificial neural network. We demonstrate that modern machine learning approaches can improve upon systems built with expert decisions. We also find that XGBoost, a non-linear algorithm, produces greater agreement with the 2008 results than linear logistic regression without expert decisions, because the expert decisions in the 2008 assessment rendered the otherwise linear approaches non-linear despite the fact that the 2008 assessment used only linear methods. The F1 scores for all approaches appear low (F1 score < 0.10), do not improve with increasing model complexity, and, therefore, indicate the fundamental limitations of the input features (i.e., training data). Until improved feature data are incorporated into the assessment process, simple non-linear algorithms (e.g., XGBoost) perform equally well or better than more complex methods (e.g., artificial neural networks) and remain easier to interpret.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Understanding Predictability of Daily Southeast U.S. Precipitation Using Explainable Machine Learning

Abstract We investigate the predictability of the sign of daily southeastern U.S. (SEUS) precipitation anomalies associated with simultaneous predictors of large-scale climate variability using machine learning models. Models using index-based climate predictors and gridded fields of large-scale circulation as predictors are utilized. Logistic regression (LR) and fully connected neural networks using indices of climate phenomena as predictors produce neither accurate nor reliable predictions, indicating that the indices themselves are not good predictors. Using gridded fields as predictors, an LR and convolutional neural network (CNN) are more accurate than the index-based models. However, only the CNN can produce reliable predictions that can be used to identify forecasts of opportunity. Using explainable machine learning we identify which variables and grid points of the input fields are most relevant for confident and correct predictions in the CNN. Our results show that the local circulation is most important as represented by maximum relevance of 850-hPa geopotential heights and zonal winds to making skillful, high-probability predictions. Corresponding composite anomalies identify connections with El Niño–Southern Oscillation during winter and the Atlantic multidecadal oscillation and North Atlantic subtropical high during summer.

Pegion, Kathy↗
DOE OSTI2020

Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide

We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine learning (ML) scheme coupled with a Bayesian optimization technique that evaluates the GAP model. We apply this scheme to a Hafnium dioxide (HfO 2 ) dataset generated from a "melt-quench" ab initio molecular dynamics (AIMD) protocol. Our results show that the active learning scheme, with no prior knowledge of the dataset, is able to extract a configuration that reaches the required energy fit tolerance. Further, molecular dynamics (MD) simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO 2 with near ab initio precision and quench rates (i.e., 1.0 K/ps) not accessible via AIMD. The melt and amorphous X-ray structural factors generated from our simulation are in good agreement with experiment. In addition, the calculated diffusion constants are in good agreement with previous ab initio studies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Applications of Nickelate perovskites for neuromorphic computing from electronic structure and Machine Learning

While the limit of Moore's law is presently being reached with current microelectronic technologies, we need to develop new paradigms that overcome this limitation. In that respect, neuromorphic computing is a concept that emulates the neural behavior and response of the human brain, and it has been recognized as a promising alternative approach. In this research project, we will perform multi-fidelity scale bridging to explore the potential use of materials with metal to insulator transition for neuromorphic applications. In particular, rare earth nickelates are promising for such purposes, as the transition in these materials is quite sensitive to a broad set of different external stimuli. Our multi-fidelity approach will bridge the high-fidelity electronic structure calculations with classical potentials. We will bridge dynamical mean field theory with a classical atomistic representation via a deep learning force field. The neural network is trained with energies, charges, and forces obtained by accurate electronic structure theories based on Dynamical Mean Field Theory. The configurational space is generated from known crystal phases, ab initio molecular dynamics with exchange-correlation functionals corrected with the Hubbard model, disordered phases with different concentrations of oxygen vacancies, and nonsymmetrical positions and induced strain by grain interfaces or contact with a substrate. Strategies to train the model with a reduced number of training examples are obtained from active learning methods, and new structures for improving the learning process are generated by using machine learning autoencoders. This classical potential will be validated through a diversity of electronic structure methods and represents an important step to combine the flexibility and accuracy of first-principles with the speed of classical potentials. The generated multi-fidelity surrogate model will be used to understand the role of strain, oxygen vacancies, proton doping, the variation of the crystal phase, substrate effects, vibrational effects as the octahedral rotation, grain boundaries and defect effects on the response of a Metal to Insulator Transition (MIT) in correlated materials. Long time and large-scale simulations will help understand the role of different stimuli to control the hysteresis of the MIT, as it has been experimentally suggested. Selected configurations will be analyzed with higher-level theories to provide an accurate electronic description and to study how the orbitals and charges are rearranged under different conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The development of an augmented machine learning approach for the additive manufacturing of thermoelectric materials

Through the integration of machine learning (ML) techniques alongside additive manufacturing (AM) experimentation, we demonstrate an iterative process to rapidly predict laser-material interactions and melt pool geometries throughout the build parameter space for a bismuth telluride thermoelectric (TE) material. In doing so, we determined process parameters that created crack-free, highly dense (>99 %) n-type bismuth telluride (Bi 2 Te 2.7 Se 0.3 ) parts through laser powder bed fusion (LPBF). Furthermore, the ML-assisted understanding of the processing space allowed for the identification of build parameters that successfully yielded geometrically enhanced Bi 2 Te 2.7 Se 0.3 parts with reduced build times and no increase in experimental effort.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Automated Generation of Integrated Digital and Spiking Neuromorphic Machine Learning Accelerators

The growing numbers of application areas for artificial intelligence (AI) methods have led to an explosion of domain-specific accelerators that could support every new machine learning (ML) algorithm advancement, clearly highlighting the need for a capability to quickly and automatically transition from algorithm definition to hardware implementation and explore design space along a variety of SWaP (size, weight and Power). The software defined architectures (SODA) synthesizer implements a compiler-based modular infrastructure for the end-to-end generation of machine learning accelerators from high-level frameworks to hardware description language. At the same time, neuromorphic computing, by mimicking how the brain operates, promises to perform artificial intelligence tasks at efficiencies orders of magnitude higher than the current conventional tensor-processing based accelerators, as demonstrated by a variety of specialized designs leveraging Spiking Neural Networks (SNNs). Nevertheless, the mapping of an artificial neural network (ANN) to solutions supporting SNNs is still a non-trivial and very device-specific task, and completely lack the possibility to design hybrid systems that integrate conventional and spiking neural models. In this paper we discuss the support for such an integrated generation leveraging the SODA Synthesizer framework and its modular structure. In particular, we present a new MLIR dialect (part of the SODA frontend) that allows expressing spiking neural network features (e.g., available resources, spiking sequences, analog signal reading, etc.) and illustrate how it enables mapping to Spiking Neurons and deployment to the related specialized hardware (which, in the digital domain, could be generated through the other existing layers of the SODA Synthesizer). We then discuss the opportunities for even deeper integration afforded by the hardware compilation infrastructure, providing a path towards the generation of complex heterogeneous artificial intelligence systems.

Curzel, Serena↗
DOE OSTI2021

Machine learning based rate optimization under geologic uncertainty

We propose a novel approach for rate optimization during a waterflood under geologic uncertainty in reservoir properties such as permeability and porosity. The traditional approach typically involves several runs of the forward simulator. This may not scale well when the optimization is to be performed at the full field-level and over multiple geologic realizations. A machine-learning (ML) based approach which is quick and scalable for rate optimization over multiple geologic realizations is proposed instead. The training data for the model is generated by running the forward simulator with randomly assigned well rates using multiple geologic realizations. A reduced order representation of the permeability heterogeneity in each of the realizations is derived using a grid connectivity transformation (GCT). This step involves finding basis functions corresponding to the different modal frequencies of the grid connectivity represented by the grid Laplacian. The projection of the heterogeneous property field along these basis functions gives the basis coefficients that form the reduced order representation. Subsequently, for each training datapoint, streamlines are traced and the minimum time of flight (TOF) representing the tracer breakthrough time at each producer is recorded. The basis coefficients and well rates are fed to a machine learning model as input and the minimum TOF at the producers forms the output of the model. This trained model can then be used along with an optimizer for computing the optimal injection rates to maximize the injection sweep efficiency. This corresponds to minimizing the variance in the minimum TOF within each well group. Different architectures of neural network are tested using 5-fold cross validation to decide the best ML model to compute the streamline time of flight. The trained model is used to perform well rate optimization over multiple realizations of geology by using a risk tolerance penalty. The optimal well rates thus obtained are compared with two cases: a) equal well rates assigned to all injectors and producers and b) well rates obtained by optimizing over a single realization without considering the uncertainty in geology. The optimal well rates are seen to offer better oil recovery and sweep efficiency than both cases.

02 PETROLEUM↗
DOE OSTI2021

A New Modeling Framework for Geothermal Operational Optimization with Machine Learning (GOOML)

Geothermal power plants are excellent resources for providing low carbon electricity generation with high reliability. However, many geothermal power plants could realize significant improvements in operational efficiency from the application of improved modeling software. Increased integration of digital twins into geothermal operations will not only enable engineers to better understand the complex interplay of components in larger systems but will also enable enhanced exploration of the operational space with the recent advances in artificial intelligence (AI) and machine learning (ML) tools. Such innovations in geothermal operational analysis have been deterred by several challenges, most notably, the challenge in applying idealized thermodynamic models to imperfect as-built systems with constant degradation of nominal performance. This paper presents GOOML: a new framework for Geothermal Operational Optimization with Machine Learning. By taking a hybrid data-driven thermodynamics approach, GOOML is able to accurately model the real-world performance characteristics of as-built geothermal systems. Further, GOOML can be readily integrated into the larger AI and ML ecosystem for true state-of-the-art optimization. This modeling framework has already been applied to several geothermal power plants and has provided reasonably accurate results in all cases. Therefore, we expect that the GOOML framework can be applied to any geothermal power plant around the world.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Dynamic Model Agnostic Reliability Evaluation of Machine-Learning Models Integrated in Instrumentation & Control Systems

In recent years, the field of machine learning (ML), specifically neural networks, has grown significantly and has spurred research in its applicability to digital instrumentation and control systems (DI&C). While ML models have shown promise in operational contexts, the trustworthiness of using such algorithms has not been adequately assessed. Failures of ML integrated systems are not well understood, and the lack of comprehensive risk modeling can degrade the trustworthiness in these systems. In recent reports by the National Institute for Standards and Technology (NIST) [1] and the Nuclear Regulatory Commission (NRC) [2], they indicate that trustworthiness in ML is a critical barrier and will play a vital role in the safe, accountable, and secure operation of intelligent systems. Thus, in this work, we demonstrate a dynamic model-agnostic method to quantify the relative reliability of AI/ML predictions by incorporating out-of-distribution (OOD) detection on the training dataset. It is well documented that most ML algorithms excel at interpolation (or near-interpolation) tasks but experience significant performance degradation at extrapolation. The method, referenced as the Laplacian distributed decay for reliability (LADDR), determines the difference between the operational and training datasets which can used to the relative reliability of AI/ML predictions. LADDR is then demonstrated on a feedforward neural network based digital twin used for the prediction of safety significant factors during a loss-of-flow transient. LADDR is used to demonstrate how training data can be used as evidence to support the relative reliability of ML/AI predictions enhancing the overall trustworthiness of the system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Machine-learning predictions of the shale wells’ performance

The ultra-low permeability nature of shale reservoirs leads to an extended linear flow and necessitates horizontal wells with multi-stage engineered fractures to efficiently extract hydrocarbons resources. These artificially-generated and naturally-occurring fractures form complex networks that create complex flow regimes which control oil production. These fractures are neither identical nor equally-spaced, which leads to a production profile with a masked onset of the boundary-dominated flow. The combination of the extended linear flow with the indeterminate onset of the boundary-dominated flow challenges the current deterministic analytic approaches to forecast the estimated ultimate recovery (EUR). In this work, we propose a novel machine-learning approach which overcomes these challenges and provides reliable EUR estimates based on field-wide analyses. We implement a novel unsupervised machine learning (ML) methodology, which allows for automatic identification of the optimal number of features (signals) present in the data based on non-negative matrix/tensor factorization coupled with k-means clustering incorporating regularization and physics constraints. In the presented analyses, the input data to the ML algorithm is the available (public) production history from the field collected at existing unconventional reservoirs. We validate our approach through hindcasting of the production data, where we achieved an excellent agreement. In addition, our approach is able to identify the poorly-performing wells, which could benefit from early refracing. Our approach provides fast and accurate estimations of the well performance without presumptions about the state of the well or the flow regime.

03 NATURAL GAS↗
DOE OSTI2021

Subsurface Characterization and Machine Learning Predictions at Brady Hot Springs: Preprint

Subsurface data analysis, reservoir modeling, and machine learning (ML) techniques have been applied to the Brady Hot Springs (BHS) geothermal field in Nevada, USA to further characterize the subsurface and assist with optimizing reservoir management. Hundreds of reservoir simulations have been conducted in TETRAD-G and CMG STARS to explore different injection and production fluid flow rates and allocations and to develop a training data set for ML. This process included simulating the historical injection and production since 1979 and prediction of future performance through 2040. ML networks were created and trained using TensorFlow based on multilayer perceptron (MLP), long short-term memory (LSTM), and convolutional neural network (CNN) architectures. These networks took as input selected flow rates, injection temperatures, and historical field operation data and produced estimates of future production temperatures. This approach was first successfully tested on a simplified single fracture doublet system, followed by the application to the BHS reservoir. Using an initial BHS dataset with 37 simulated scenarios, the trained and validated network predicted the production temperature for 6 production wells with the mean absolute percentage error of less than 8%. In a complementary analysis effort, the principal component analysis applied to 13 BHS geological parameters revealed that vertical fracture permeability shows the strongest correlation with fault density and fault intersection density. A new BHS reservoir model was developed considering the fault intersection density as proxy for permeability. This new reservoir model helps to explore under-exploited zones in the reservoir. A data gathering plan to obtain additional subsurface data was developed; it includes temperature surveying for three idle injection wells, at which the reservoir simulations indicate high bottom-hole temperatures. The collected data assist with calibrating the reservoir model and may lead to converting these wells to producers to access under-exploited zones in the reservoir. Data gathering activities are planned for the first quarter of 2021.

40 EE - Geothermal Technologies Office (EE-4G)↗