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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Machine learning based simultaneous control of air handling unit discharge air and condenser water temperatures set-point for minimized cooling energy in an office building

In this study, an artificial intelligence based real-time prediction and control model to optimize condenser water temperature and discharge air temperature (DAT) set-points in water-cooled air handling unit (AHU) system has been developed. EnergyPlus-MATLAB co-simulation has been conducted to analyze the developed model's effectiveness. Here, to develop artificial neural networks (ANN) model, embedded neural network objects in MATLAB was utilized. The developed model could decide an optimal temperature set-points based on outdoor air wet-bulb temperature to reflect the Korean climate context. As a result, the developed ANN prediction model showed the predictive performance of Cv(RMSE) of approximately 21%. Compared to the conventional fixed temperature algorithm, which fixes AHU DAT at 14°C and condenser water temperature at 32°C, the ANN based optimized control showed a 22% total cooling energy reduction. These results show that significant energy savings can be achieved by simultaneously controlling condenser water temperature and AHU DAT set-points considering Korean climatic characteristics using AI technologies such as ANN models.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Fourier-MIONet: Fourier-enhanced multiple-input neural operators for multiphase modeling of geological carbon sequestration

Geologic carbon sequestration (GCS) is a safety-critical technology that aims to reduce the amount of carbon dioxide in the atmosphere, which also places high demands on reliability. Multiphase flow in porous media is essential to understand CO 2 migration and pressure fields in the subsurface associated with GCS. However, numerical simulation for such problems in 4D is computationally challenging and expensive, due to the multiphysics and multiscale nature of the highly nonlinear governing partial differential equations (PDEs). It prevents us from considering multiple subsurface scenarios and conducting real-time optimization. Here, we develop a Fourier-enhanced multiple-input neural operator (Fourier-MIONet) to learn the solution operator of the problem of multiphase flow in porous media. Fourier-MIONet utilizes the recently developed framework of the multiple-input deep neural operators (MIONet) and incorporates the Fourier neural operator (FNO) in the network architecture. Once Fourier-MIONet is trained, it can predict the evolution of saturation and pressure of the multiphase flow under various reservoir conditions, such as permeability and porosity heterogeneity, anisotropy, injection configurations, and multiphase flow properties. Compared to the enhanced FNO (U-FNO), the proposed Fourier-MIONet has 90% fewer unknown parameters, and it can be trained in significantly less time (about 3.5 times faster) with much lower CPU memory (<15%) and GPU memory (<35%) requirements, to achieve similar prediction accuracy. In addition to the lower computational cost, Fourier-MIONet can be trained with only 6 snapshots of time to predict the PDE solutions for 30 years. Furthermore, we observed that Fourier-MIONet can maintain good accuracy when predicting out-of-distribution (OOD) data. The excellent generalizability of Fourier-MIONet is enabled by its adherence to the physical principle that the solution to a PDE is continuous over time. Furthermore, the developed Fourier-MIONet makes it possible to solve the long-time evolution of geological carbon sequestration in a large-scale three-dimensional space accurately and efficiently.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Cross-Feature Transfer Learning for Efficient Tensor Program Generation

Tuning tensor program generation involves navigating a vast search space to find optimal program transformations and measurements for a program on the target hardware. The complexity of this process is further amplified by the exponential combinations of transformations, especially in heterogeneous environments. This research addresses these challenges by introducing a novel approach that learns the joint neural network and hardware features space, facilitating knowledge transfer to new, unseen target hardware. A comprehensive analysis is conducted on the existing state-of-the-art dataset, TenSet, including a thorough examination of test split strategies and the proposal of methodologies for dataset pruning. Leveraging an attention-inspired technique, we tailor the tuning of tensor programs to embed both neural network and hardware-specific features. Notably, our approach substantially reduces the dataset size by up to 53% compared to the baseline without compromising Pairwise Comparison Accuracy (PCA). Furthermore, our proposed methodology demonstrates competitive or improved mean inference times with only 25–40% of the baseline tuning time across various networks and target hardware. The attention-based tuner can effectively utilize schedules learned from previous hardware program measurements to optimize tensor program tuning on previously unseen hardware, achieving a top-5 accuracy exceeding 90%. This research introduces a significant advancement in autotuning tensor program generation, addressing the complexities associated with heterogeneous environments and showcasing promising results regarding efficiency and accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Machine-learning based prediction of injection rate and solenoid voltage characteristics in GDI injectors

We report that current state-of-the-art gasoline direct-injection (GDI) engines use multiple injections as one of the key technologies to improve exhaust emissions and fuel efficiency. For this technology to be successful, secured adequate control of fuel quantity for each injection is mandatory. However, nonlinearity and variations in the injection quantity can deteriorate the accuracy of fuel control, especially with small fuel injections. Therefore, it is necessary to understand the complex injection behavior and to develop a predictive model to be utilized in the development process. This study presents a methodology for rate of injection (ROI) and solenoid voltage modeling using artificial neural networks (ANNs) constructed from a set of Zeuch-style hydraulic experimental measurements conducted over a wide range of conditions. A quantitative comparison between the ANN model and the experimental data shows that the model is capable of predicting not only general features of the ROI trend, but also transient and non-linear behaviors at particular conditions. In addition, the end of injection (EOI) could be detected precisely with a virtually generated solenoid voltage signal and the signal processing method, which applies to an actual engine control unit. A correlation between the detected EOI timings calculated from the modeled signal and the measurement results showed a high coefficient of determination.

42 ENGINEERING↗
DOE OSTI2021

Boost of the Bio-memristor Performance for Artificial Electronic Synapses by Surface Reconstruction

Biomaterial-based memristors (bio-memristors) are often adopted to emulate biological synapse functions and applied to construct neural computing networks in brain-inspired chip systems. However, the randomness of conductive filament formation in bio-memristors inhibits their switching performance by causing the dispersion of the device-switching parameters. In this case, a facile porous silk fibroin (p-SF) memristor was obtained through a protein surface reconstruction strategy, in which the size of the hole can be adjusted by the density of hybrid nanoseeds. Here, the porous SF memristors exhibit greatly enhanced electrical characteristics, including uniform I-V cycles, centralized distribution of the switching voltages, and both high and low resistances, compared to devices without pores. The results of three-dimensional (3D) simulations based on classical density functional theory (cDFT) suggest that the reconstructed pores in the SF layers guide the formation and fracture of Ag filaments under an electric field and enhance the overall conductivity by separating Ag + ion and electron diffusion pathways. Ag + ions are predicted to preferentially diffuse through pores, whereas electrons diffuse through the SF network. Interestingly, the device conductance can be bidirectionally modulated gradually by positive and negative voltages, can faithfully simulate short-term and long-term plasticity, and can even realize the triplet-spike-timing-dependent plasticity (triplet-STDP) rule, which can be used for pattern recognition in biological systems. The simulation results reveal that a memristor network of this type has an accuracy of ~95.78% in memory learning and the capability of pattern learning. This work provides a facile technology route to improve the performance of bionic-material memristors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Describing Point Defect Topology in 2D Energy Materials through Computer Vision

Point defects such as vacancies and impurity atoms strongly impact the performance of 2D materials. Traditional efforts often rely on manual detection, a process that is time-intensive, prone to human error, and challenging to scale. Here we leverage machine learning (ML) methods to identify and quantify vacancies within 2D transition metal carbides (Ti3C2, MXenes), aiming to expedite detection while improving accuracy. MXenes exhibit valuable defect-defined electrochemical properties, but we currently lack statistical understanding of defect topology needed to fully harness these materials. Here we employ a convolutional neural network for semantic segmentation of experimental MXene images, opening an opportunity to conduct a rigorous statistical study on defect hierarchy while investigating local relaxation in the lattice. We show how the integration of ML can yield fundamental insight into point defects, providing a powerful tool that will play an increasingly crucial role in the future of materials science.

2d materials↗
DOE OSTI2022

Latent Space Dynamics Identification

LaSDI is a data-driven physical simulation software that forms a latent space for a given high-fidelity model and discovers a set of ordinary differential equations for the latent space dynamics. It allows a fast and accurate solution process, which is useful for multi-query decision making applications, such as design optimization and uncertainty quantification. The performance of the LaSDI framework is demonstrated on four different problems, i.e., 1D and 2D Burgers equations, nonlinear heat conduction, and radial advection problems. Both linear and nonlinear compression techniques, such as neural network and proper orthogonal decomposition, are used to form a latent space. A concept of local dynamics identification procedure is introduced to enable a parametric model, which enhances the accuracy level over a given parameter space.

Fries, William↗
DOE OSTI2025

Describing Point Defect Topology in 2D Energy Materials Through Computer Vision

Point defects such as vacancies and impurity atoms strongly impact the performance of 2D materials. Traditional efforts often rely on manual detection, a process that is time-intensive, prone to human error, and challenging to scale. Here we leverage machine learning (ML) methods to identify and quantify vacancies within 2D transition metal carbides (Ti3C2, MXenes), aiming to expedite detection while improving accuracy. MXenes exhibit valuable defect-defined electrochemical properties, but we currently lack statistical understanding of defect topology needed to fully harness these materials. We employ a convolutional neural network for semantic segmentation of experimental MXene images, opening an opportunity to conduct a rigorous statistical study on defect hierarchy while investigating local relaxation in the lattice. We show how the integration of ML can yield fundamental insight into point defects, providing a powerful tool that will play an increasingly crucial role in the future of materials science.

2D materials↗
DOE OSTI2022

Random Forest Regressor-Based Approach for Detecting Fault Location and Duration in Power Systems

Power system failures or outages due to short-circuits or “faults” can result in long service interruptions leading to significant socio-economic consequences. It is critical for electrical utilities to quickly ascertain fault characteristics, including location, type, and duration, to reduce the service time of an outage. Existing fault detection mechanisms (relays and digital fault recorders) are slow to communicate the fault characteristics upstream to the substations and control centers for action to be taken quickly. Fortunately, due to availability of high-resolution phasor measurement units (PMUs), more event-driven solutions can be captured in real time. In this paper, we propose a data-driven approach for determining fault characteristics using samples of fault trajectories. A random forest regressor (RFR)-based model is used to detect real-time fault location and its duration simultaneously. This model is based on combining multiple uncorrelated trees with state-of-the-art boosting and aggregating techniques in order to obtain robust generalizations and greater accuracy without overfitting or underfitting. Four cases were studied to evaluate the performance of RFR: 1. Detecting fault location (case 1), 2. Predicting fault duration (case 2), 3. Handling missing data (case 3), and 4. Identifying fault location and length in a real-time streaming environment (case 4). A comparative analysis was conducted between the RFR algorithm and state-of-the-art models, including deep neural network, Hoeffding tree, neural network, support vector machine, decision tree, naive Bayesian, and K-nearest neighborhood. Experiments revealed that RFR consistently outperformed the other models in detection accuracy, prediction error, and processing time.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Digital Twin Empowered PV Power Prediction

The accurate prediction of photovoltaic (PV) power generation is significant to ensure the economic and safe operation of power systems. To this end, the paper proposes a new digital twin (DT) empowered PV power prediction framework that is capable of ensuring reliable data transmission and employing the DT to achieve high accuracy of power prediction. With this framework, considering potential data contamination in the collected PV data, a generative adversarial network is employed to restore the historical data set, which offers a prerequisite to ensure accurate mapping from the physical space to the digital space. Further, a new DT empowered PV power prediction method is proposed. Therein, we model a DT that encompasses a digital physical model for reflecting the physical operation mechanism and a neural network model (i.e., a parallel network of convolution and bidirectional long-short-term memory model) for capturing the hidden spatial-temporal features. The proposed method enables the use of the DT to take advantages of the digital physical model and the neural network model, resulting in enhanced prediction accuracy. Finally, a real data set is conducted to access the effectiveness of the proposed method.

14 SOLAR ENERGY↗
DOE OSTI2024

Transformer Neural Networks with Spatiotemporal Attention for Predictive Control and Optimization of Industrial Processes

In the context of real-time optimization and model predictive control of industrial systems, machine learning, and neural networks represent cutting-edge tools that hold promise for enhancing dynamic modeling. This work presents a novel transformer neural network architecture for real-time optimization and model predictive control. This network design includes a modified attention mechanism inspired by positional embedding attention from vision transformers and task-specific modifications to the input-output structure of the transformer’s decoder stack. Experiments were conducted using data from a 450 MW coal-fired power plant to evaluate this approach's effectiveness. The transformer neural network was compared with conventional recurrent models, including GRU and LSTM. The transformer exhibited a 6% increase in the R-squared (R2) value of predictions and an 83% reduction in mean squared error (MSE). Computation time was also reduced by 84% compared to conventional recurrent models.

Gallup, Ethan R.↗
DOE OSTI2024

An Investigation of LES Wall Modeling for Rayleigh–Bénard Convection via Interpretable and Physics-Aware Feedforward Neural Networks with DNS

Abstract The traditional approach of using the Monin–Obukhov similarity theory (MOST) to model near-surface processes in large-eddy simulations (LESs) can lead to significant errors in natural convection. In this study, we propose an alternative approach based on feedforward neural networks (FNNs) trained on output from direct numerical simulation (DNS). To evaluate the performance, we conduct both a priori and a posteriori tests. In the a priori (offline) tests, we compare the statistics of the surface shear stress and heat flux, computed from filtered DNS input variables, to the stress and flux obtained from the filtered DNS. Additionally, we investigate the importance of various input features using the Shapley additive explanations value and the conditional average of the filter grid cells. In the a posteriori (online) tests, we implement the trained models in the System for Atmospheric Modeling (SAM) LES and compare the LES-generated surface shear stress and heat flux with those in the DNS. Our findings reveal that vertical velocity, a traditionally overlooked flow quantity, is one of the most important input features for determining the wall fluxes. Increasing the number of input features improves the a priori test results but does not always improve the model performance in the a posteriori tests because of the differences in input variables between the LES and DNS. Last, we show that physics-aware FNN models trained with logarithmic and scaled parameters can well extrapolate to more intense convection scenarios than in the training dataset, whereas those trained with primitive flow quantities cannot. Significance Statement The traditional near-surface turbulence model, based on a shear-dominated boundary layer flow, does not represent near-surface turbulence in natural convection. Using a feedforward neural network (FNN), we can construct a more accurate model that better represents the near-surface turbulence in various flows and reveals previously overlooked controlling factors and process interactions. Our study shows that the FNN-generated models outperform the traditional model and highlight the importance of the near-surface vertical velocity. Furthermore, the physics-aware FNN models exhibit the potential to extrapolate to convective flows of various intensities beyond the range of the training dataset, suggesting their broader applicability for more accurate modeling of near-surface turbulence.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Inverse model based error detection in beamline optics

Optics tuning in transfer lines and LINACs can be challenging due to the fact that multiple combinations of machine settings can lead to the same diagnostic output. Moreover, the lack of a periodic solution can limit the ability to infer optics in the same way as rings from BPM signals. Model based approaches are often used to assist with the optics tuning in combination with optimization or parameter estimation. Here we have developed a novel approach using machine learning inverse models trained on a known configuration to detect variations in quadrupole settings without explicitly including them in the model. This paper shows a comparison of neural network models and linear models on both a simulation based study and experimental studies conducted at the AGS to RHIC transfer line at Brookhaven National Lab.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Simulations with machine learning potentials identify the ion conduction mechanism mediating non-Arrhenius behavior in LGPS

Abstract Li 10 Ge(PS 6 ) 2 (LGPS) is a highly concentrated solid electrolyte, in which Coulombic repulsion between neighboring cations is hypothesized as the underlying reason for concerted ion hopping, a mechanism common among superionic conductors such as Li 7 La 3 Zr 2 O 12 (LLZO) and Li 1.3 Al 0.3 Ti 1.7 (PO 4 ) 3 (LATP). While first principles simulations using molecular dynamics (MD) provide insight into the Li + transport mechanism, historically, there has been a gap in the temperature ranges studied in simulations and experiments. Here, we used a neural network potential trained on density functional theory (DFT) simulations, to run up to 40-nanosecond long MD simulations at DFT-like accuracy to characterize the ion conduction mechanisms across a range of temperatures that includes previous simulations and experimental studies. We have confirmed a Li + sublattice phase transition in LGPS around 400 K, below which the ab -plane diffusivity D a b ∗ is drastically reduced. Concomitant with the sublattice phase transition near 400 K, there is less cation-cation (cross) correlation, as characterized by Haven ratios closer to 1, and the vibrations in the system are more harmonic at lower temperature. Intuitively, at high temperature, the collection of vibrational modes may be sufficient to drive concerted ion hops. However, near room temperature, the vibrational modes available may be insufficient to overcome electrostatic repulsion, thus resulting in less correlated ion motion and comparatively slower ion conduction. Such phenomena of a sublattice phase transition, below which concerted hopping plays a less significant role, may be extended to other highly concentrated solid electrolytes such as LLZO and LATP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Visual Analytics of Multivariate Networks With Representation Learning and Composite Variable Construction

Multivariate networks are commonly found in real-world data-driven applications. Uncovering and understanding the relations of interest in multivariate networks is not a trivial task. This article presents a visual analytics workflow for studying multivariate networks to extract associations between different structural and semantic characteristics of the networks (e.g., what are the combinations of attributes largely relating to the density of a social network?). The workflow consists of a neural-network-based learning phase to classify the data based on the chosen input and output attributes, a dimensionality reduction and optimization phase to produce a simplified set of results for examination, and finally an interpreting phase conducted by the user through an interactive visualization interface. A key part of our design is a composite variable construction step that remodels nonlinear features obtained by neural networks into linear features that are intuitive to interpret. We demonstrate the capabilities of this workflow with multiple case studies on networks derived from social media usage and also evaluate the workflow with qualitative feedback from experts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Data-Driven Learning of Nonautonomous Systems

In this work, we present a numerical framework for recovering unknown nonautonomous dynamical systems with time-dependent inputs. To circumvent the difficulty presented by the nonautonomous nature of the system, our method transforms the solution state into piecewise integration of the system over a discrete set of time instances. The time-dependent inputs are then locally parameterized by using a proper model, for example, polynomial regression, in the pieces determined by the time instances. This transforms the original system into a piecewise parametric system that is locally time invariant. We then design a deep neural network structure to learn the local models. Once the network model is constructed, it can be iteratively used over time to conduct global system prediction. We provide theoretical analysis of our algorithm and present a number of numerical examples to demonstrate the effectiveness of the method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Data-Driven Learning of Non-Autonomous Systems

We present a numerical framework for recovering unknown non-autonomous dynamical systems with time-dependent inputs. To circumvent the difficulty presented by the non-autonomous nature of the system, our method transforms the solution state into piecewise integration of the system over a discrete set of time instances. The time-dependent inputs are then locally parameterized by using a proper model, for example, polynomial regression, in the pieces determined by the time instances. This transforms the original system into a piecewise parametric system that is locally time invariant. We then design a deep neural network structure to learn the local models. Once the network model is constructed, it can be iteratively used over time to conduct global system prediction. We provide theoretical analysis of our algorithm and present a number of numerical examples to demonstrate the effectiveness of the method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Optimization-based control using input convex neural networks

Input convex neural networks (ICNNs) are a family of deep learning models where the outputs are constructed to be convex functions of the inputs. By parameterizing system models using ICNNs, optimization-based control problems can be solved as convex optimization problems, leading to improved performance and robustness. This work proposes a novel framework where the control objective function and constraints are modelled using ICNNs. A case study of optimization-based control with output constraints is conducted on a process with input multiplicity and nonminimum phase behavior. The simulation results demonstrate improved economic yield compared with normal neural networks. Additionally, the input convexity formulation is compared with simple regularization techniques, and unique benefits such as improved data efficiency and robustness of the proposed formulation are shown. Finally, by explicitly incorporating prior knowledge about convexity, this framework provides a good balance between the universal approximation power of deep learning and computational feasibility required by control.

42 ENGINEERING↗