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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Journey Over Destination: Differentiable Sensor Placement Enhances Generalization [Poster]

The challenge of reconstructing spatial fields that change over time from limited sensor data has been a focal point for many research studies. Various machine learning methods have been used in attempts to address this complex issue, including convolutional neural networks. All of the proposed methods share a common requirement that the user needs to manually determine the sensor positions. This requirement remains a limiting factor in the ongoing quest for efficient learning and accurate field reconstruction. This study aims to present a method that enables a model to optimize sensor positions via backpropagation, thereby facilitating the model’s exploration of the spatial domain and enhancing sensor positioning effectively. Indexing naturally incorporates discrete decisions. This operation is nondifferentiable which is a requirement for the application of gradient-based optimization methods. We showcased its effectiveness by training an attention-based neural network, which achieved top-tier performance on two separate datasets. To our knowledge, this represents the first fully end-to-end differentiable workflow for enhancing sensor placement within a neural network model.

58 GEOSCIENCES↗
DOE OSTI2023

Out-of-distribution generalization for learning quantum dynamics

Generalization bounds are a critical tool to assess the training data requirements of Quantum Machine Learning (QML). Recent work has established guarantees for in-distribution generalization of quantum neural networks (QNNs), where training and testing data are drawn from the same data distribution. However, there are currently no results on out-of-distribution generalization in QML, where we require a trained model to perform well even on data drawn from a different distribution to the training distribution. Here, we prove out-of-distribution generalization for the task of learning an unknown unitary. In particular, we show that one can learn the action of a unitary on entangled states having trained only product states. Since product states can be prepared using only single-qubit gates, this advances the prospects of learning quantum dynamics on near term quantum hardware, and further opens up new methods for both the classical and quantum compilation of quantum circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

BUTTER - Empirical Deep Learning Dataset

The BUTTER Empirical Deep Learning Dataset represents an empirical study of the deep learning phenomena on dense fully connected networks, scanning across thirteen datasets, eight network shapes, fourteen depths, twenty-three network sizes (number of trainable parameters), four learning rates, six minibatch sizes, four levels of label noise, and fourteen levels of L1 and L2 regularization each. Multiple repetitions (typically 30, sometimes 10) of each combination of hyperparameters were preformed, and statistics including training and test loss (using a 80% / 20% shuffled train-test split) are recorded at the end of each training epoch. In total, this dataset covers 178 thousand distinct hyperparameter settings ("experiments"), 3.55 million individual training runs (an average of 20 repetitions of each experiments), and a total of 13.3 billion training epochs (three thousand epochs were covered by most runs). Accumulating this dataset consumed 5,448.4 CPU core-years, 17.8 GPU-years, and 111.2 node-years.

Array↗
DOE OSTI2022

Designing Unmanned Aerial Survey Monitoring Program to Assess Floating Litter Contamination

Monitoring marine contamination by floating litter can be particularly challenging since debris are continuously moving over a large spatial extent pushed by currents, waves, and winds. Floating litter contamination have mostly relied on opportunistic surveys from vessels, modeling and, more recently, remote sensing with spectral analysis. This study explores how a low-cost commercial unmanned aircraft system equipped with a high-resolution RGB camera can be used as an alternative to conduct floating litter surveys in coastal waters or from vessels. The study compares different processing and analytical strategies and discusses operational constraints. Collected UAS images were analyzed using three different approaches: (i) manual counting (MC), using visual inspection and image annotation with object counts as a baseline; (ii) pixel-based detection, an automated color analysis process to assess overall contamination; and (iii) machine learning (ML), automated object detection and identification using state-of-the-art convolutional neural network (CNNs). Our findings illustrate that MC still remains the most precise method for classifying different floating objects. ML still has a heterogeneous performance in correctly identifying different classes of floating litter; however, it demonstrates promising results in detecting floating items, which can be leveraged to scale up monitoring efforts and be used in automated analysis of large sets of imagery to assess relative floating litter contamination.

Almeida, Sílvia (ORCID:0000000320636826)↗
DOE OSTI2018

OPTIMIZATION OF FAST FISSION GAS RELEASE MODEL PARAMETERS USING MACHINE LEARNING ACCELERATED EVOLUTIONARY ALGORITHMS

Fission gas release models used in FRAPCON and FAST are based on equations that describe the physical transport phenomena that control release from the fuel pellet to the rod void volume of fission gas produced during irradiation. Although these models are physically based, many of the parameters that control the release such as the impact of burnup on diffusion and bubble formation and saturation are critical to the accurate prediction of fission gas release, but cannot be measured in any quantitative way. To overcome this problem, these parameters have been empirically derived to provide a best fit to the available data that includes rod puncture data and electron probe microanalysis (EMPA) and X-ray fluorescence (XRF) data of radial location of residual gas within the pellet. In general, a heuristic approach for deriving these parameters via practical implementation of expert analyses on just a few dependent variables has been shown to perform quite well in most situations. In this paper, we present an approach for applying machine learning to expedite model development. This approach is based on developing a deep artificial neural network which describes FRAPCON’s fission gas release models, and optimizes parameters by a differential evaluation algorithm. This approach allows us to quickly and accurately tune physical models based on expert judgment, and works as a human-in-the-loop approach, to assist the modeler in identifying and addressing regions of high uncertainty in a multi-parameter space. Results of the updated fission gas release model will be shown for all the FAST assessment data.

Johns, Jesse M.↗
DOE OSTI2023

Refining fast simulation using machine learning

At the CMS experiment, a growing reliance on the fast Monte Carlo application (FastSim) will accompany the high luminosity and detector granularity expected in Phase 2. The FastSim chain is roughly 10 times faster than the application based on the GEANT4 detector simulation and full reconstruction referred to as FullSim. However, this advantage comes at the price of decreased accuracy in some of the final analysis observables. In this contribution, a machine learning-based technique to refine those observables is presented. We employ a regression neural network trained with a sophisticated combination of multiple loss functions to provide post-hoc corrections to samples produced by the FastSim chain. The results show considerably improved agreement with the FullSim output and an improvement in correlations among output observables and external parameters. This technique is a promising replacement for existing correction factors, providing higher accuracy and thus contributing to the wider usage of FastSim.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Optimizing Asynchronous Multi-Level Checkpoint/Restart Configurations with Machine Learning

With the emergence of versatile storage systems, multi-level checkpointing (MLC) has become a common approach to gain efficiency. However, multi-level checkpoint/restart can cause enormous I/O traffic on HPC systems. To use multilevel checkpointing efficiently, it is important to optimize check-point/restart configurations. Current approaches, namely modeling and simulation, are either inaccurate or slow in determining the optimal configuration for a large scale system. In this paper, we show that machine learning models can be used in combination with accurate simulation to determine the optimal checkpoint configurations. We also demonstrate that more advanced techniques such as neural networks can further improve the performance in optimizing checkpoint configurations.

checkpoint-restart↗
DOE OSTI2020

Graph Neural Networks for Particle Reconstruction in High Energy Physics detectors

Pattern recognition problems in high energy physics are notably different from traditional machine learning applications in computer vision. Reconstruction algorithms identify and measure the kinematic properties of particles produced in high energy collisions and recorded with complex detector systems. Two critical applications are the reconstruction of charged particle trajectories in tracking detectors and the reconstruction of particle showers in calorimeters. These two problems have unique challenges and characteristics, but both have high dimensionality, high degree of sparsity, and complex geometric layouts. Graph Neural Networks (GNNs) are a relatively new class of deep learning architectures which can deal with such data effectively, allowing scientists to incorporate domain knowledge in a graph structure and learn powerful representations leveraging that structure to identify patterns of interest. In this work we demonstrate the applicability of GNNs to these two diverse particle reconstruction problems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Materials representation and transfer learning for multi-property prediction

The adoption of machine learning in materials science has rapidly transformed materials property prediction. Hurdles limiting full capitalization of recent advancements in machine learning include the limited development of methods to learn the underlying interactions of multiple elements as well as the relationships among multiple properties to facilitate property prediction in new composition spaces. To address these issues, we introduce the Hierarchical Correlation Learning for Multi-property Prediction (H-CLMP) framework that seamlessly integrates: (i) prediction using only a material's composition, (ii) learning and exploitation of correlations among target properties in multi-target regression, and (iii) leveraging training data from tangential domains via generative transfer learning. The model is demonstrated for prediction of spectral optical absorption of complex metal oxides spanning 69 three-cation metal oxide composition spaces. H-CLMP accurately predicts non-linear composition-property relationships in composition spaces for which no training data are available, which broadens the purview of machine learning to the discovery of materials with exceptional properties. This achievement results from the principled integration of latent embedding learning, property correlation learning, generative transfer learning, and attention models. The best performance is obtained using H-CLMP with transfer learning [H-CLMP(T)] wherein a generative adversarial network is trained on computational density of states data and deployed in the target domain to augment prediction of optical absorption from composition. H-CLMP(T) aggregates multiple knowledge sources with a framework that is well suited for multi-target regression across the physical sciences.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fast inference of deep neural networks in FPGAs for particle physics

Here, recent results at the Large Hadron Collider (LHC) have pointed to enhanced physics capabilities through the improvement of the real-time event processing techniques. Machine learning methods are ubiquitous and have proven to be very powerful in LHC physics, and particle physics as a whole. However, exploration of the use of such techniques in low-latency, low-power FPGA (Field Programmable Gate Array) hardware has only just begun. FPGA-based trigger and data acquisition systems have extremely low, sub-microsecond latency requirements that are unique to particle physics. We present a case study for neural network inference in FPGAs focusing on a classifier for jet substructure which would enable, among many other physics scenarios, searches for new dark sector particles and novel measurements of the Higgs boson. While we focus on a specific example, the lessons are far-reaching. A companion compiler package for this work is developed based on High-Level Synthesis (HLS) called hls4ml to build machine learning models in FPGAs. The use of HLS increases accessibility across a broad user community and allows for a drastic decrease in firmware development time. We map out FPGA resource usage and latency versus neural network hyperparameters to identify the problems in particle physics that would benefit from performing neural network inference with FPGAs. For our example jet substructure model, we fit well within the available resources of modern FPGAs with a latency on the scale of 100 ns.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Machine Learning-Based Regression Models for Ironmaking Blast Furnace Automation

Computational fluid dynamics (CFD)-based simulation has been the traditional way to model complex industrial systems and processes. One very large and complex industrial system that has benefited from CFD-based simulations is the steel blast furnace system. The problem with the CFD-based simulation approach is that it tends to be very slow for generating data. The CFD-only approach may not be fast enough for use in real-time decisionmaking. To address this issue, in this work, the authors propose the use of machine learning techniques to train and test models based on data generated via CFD simulation. Regression models based on neural networks are compared with tree-boosting models. In particular, several areas (tuyere, raceway, and shaft) of the blast furnace are modeled using these approaches. The results of the model training and testing are presented and discussed. The obtained R 2 metrics are, in general, very high. The results appear promising and may help to improve the efficiency of operator and process engineer decisionmaking when running a blast furnace.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Comparing Mapper Graphs of Artificial Neuron Activations

The mapper graph is a popular tool from topological data analysis that provides a graphical summary of point cloud data. It has been used to study data from cancer research, sports analytics, neurosciences, and machine learning. In particular, mapper graphs have been used recently to visualize the topology of high-dimensional artificial neural activations from convolutional neural networks and large language models. However, a key question that arises from using mapper graphs across applications is how to compare mapper graphs to study their structural differences. In this paper, we introduce a distance between mapper graphs using tools from optimal transport. We demonstrate the utility of such a distance by studying the topological changes of neural activations across convolutional layers in deep learning, as well as by capturing the loss of structural information for multiscale mapper.

mapper graphs, computational topology, machine lea↗
DOE OSTI2017

Protein Mutation Stability Ternary Classification using Neural Networks and Rigidity Analysis

Discerning how a mutation affects the stability of a protein is central to the study of a wide range of diseases. Machine learning and statistical analysis techniques can inform how to allocate limited resources to the considerable time and cost associated with wet lab mutagenesis experiments. In this work we explore the effectiveness of predicting the change in the stability of a protein due to a mutation using a neural network classfier. Assessing the accuracy of our approach is dependent on the use of experimental data about the effects of mutations performed in vitro. Because the experimental data is prone to discrepancies when similar experiments have been performed by multiple laboratories, the use of the data near the juncture of stabilizing and destabilizing mutations is question- able. We address this later problem via a systematic approach in which we explore the use of a three-way classification scheme with stabilizing, destabilizing, and inconclusive labels. For a systematic search of potential classification cutoff values our classfier achieved 68 percent accuracy on ternary classification for cutoff values of -0.6 and 0.7 with a low rate of classifying stabilizing as destabilizing and vice versa.

Neural Network, Classification, protein stability,↗
DOE OSTI2025

Optimizing the optimizer for physics-informed neural networks and Kolmogorov-Arnold networks

Physics-Informed Neural Networks (PINNs) have revolutionized the computation of PDE solutions by integrating partial differential equations (PDEs) into the neural network’s training process as soft constraints, becoming an important component of the scientific machine learning (SciML) ecosystem. More recently, physics-informed Kolmogorv-Arnold networks (PIKANs) have also shown to be effective and comparable in accuracy with PINNs. In their current implementation, both PINNs and PIKANs are mainly optimized using first-order methods like Adam, as well as quasi-Newton methods such as BFGS and its low-memory variant, L-BFGS. However, these optimizers often struggle with highly nonlinear and non-convex loss landscapes, leading to challenges such as slow convergence, local minima entrapment, and (non)degenerate saddle points. In this study, we investigate the performance of Self- Scaled BFGS (SSBFGS), Self-Scaled Broyden (SSBroyden) methods and other advanced quasi-Newton schemes, including BFGS and L-BFGS with different line search strategies. These methods dynamically rescale updates based on historical gradient information, thus enhancing training efficiency and accuracy. We systematically compare these optimizers – using both PINNs and PIKANs – on key challenging PDEs, including the Burgers, Allen-Cahn, Kuramoto-Sivashinsky, Ginzburg-Landau, and Stokes equations. Additionally, we evaluate the performance of SSBFGS and SSBroyden for Deep Operator Network (DeepONet) architectures, demonstrating their effectiveness for data-driven operator learning. Our findings provide state-of-the-art results with orders-of-magnitude accuracy improvements without the use of adaptive weights or any other enhancements typically employed in PINNs. More broadly, our work reveal insights into the effectiveness of quasi-Newton optimization strategies in significantly improving the convergence and accurate generalization of PINNs and PIKANs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Modular machine learning-based elastoplasticity: Generalization in the context of limited data

The development of highly accurate constitutive models for materials that undergo path-dependent processes continues to be a complex challenge in computational solid mechanics. Challenges arise both in considering the appropriate model assumptions and from the viewpoint of data availability, verification, and validation. Recently, data-driven modeling approaches have been proposed that aim to establish stress-evolution laws that avoid user-chosen functional forms by relying on machine learning representations and algorithms. However, these approaches not only require a significant amount of data but also need data that probes the full stress space with a variety of complex loading paths. Furthermore, they rarely enforce all necessary thermodynamic principles as hard constraints. Hence, they are in particular not suitable for low-data or limited-data regimes, where the first arises from the cost of obtaining the data and the latter from the experimental limitations of obtaining labeled data, which is commonly the case in engineering applications. In this work, we discuss a hybrid framework that can work on a variable amount of data by relying on the modularity of the elastoplasticity formulation where each component of the model can be chosen to be either a classical phenomenological or a data-driven model depending on the amount of available information and the complexity of the response. The method is tested on synthetic uniaxial data coming from simulations as well as cyclic experimental data for structural materials. The discovered material models are found to not only interpolate well but also allow for accurate extrapolation in a thermodynamically consistent manner far outside the domain of the training data. This ability to extrapolate from limited data was the main reason for the early and continued success of phenomenological models and the main shortcoming in machine learning-enabled constitutive modeling approaches. Training aspects and details of the implementation of these models into Finite Element simulations are discussed and analyzed.

42 ENGINEERING↗
DOE OSTI2024

Deep Multitask Learning Models for Radiation Estimation at High Energy Accelerator Facility

Controlling the dose of radiation exposure in potential radioactive facilities is critical for ensuring the safety of staff and the public. Here, in this paper, we developed machine learning models to estimate radiation exposure efficiently at the Thomas Jefferson National Accelerator Facility (JLab), aiming to enhance safety in both accelerator facilities and public areas. Multiple sensors were deployed around the three experimental halls at JLab. Data on single-beam currents, energy levels, and radiation values at the sensor locations were collected during accelerator operation. We proposed a multi-task learning model for radiation estimation, utilizing either one-dimensional convolutional neural networks (1-D CNNs) or long short-term memory networks (LSTMs) as the backbone. The proposed model was trained to simultaneously estimate radiation levels at the sensor locations. Experimental results demonstrated that the proposed model with LSTM backbone achieved the best estimation performance, with an average R 2 score of 0.7557 for estimation within the same year and 0.7157 for estimation across different years. These results significantly surpassed those of competing models.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Automated isotope identification algorithm using artificial neural networks

There is a need to develop an algorithm that can determine the relative activities of radio-isotopes in a large dataset of low-resolution gamma-ray spectra that contains a mixture of many radio-isotopes. Low-resolution gamma-ray spectra that contain mixtures of radio-isotopes often exhibit feature over-lap, requiring algorithms that can analyze these features when overlap occurs. While machine learning and pattern recognition algorithms have shown promise for the problem of radio-isotope identification, their ability to identify and quantify mixtures of radio-isotopes has not been studied. Because machine learning algorithms use abstract features of the spectrum, such as the shape of overlapping peaks and Compton continuum, they are a natural choice for analyzing radio-isotope mixtures. An artificial neural network (ANN) has be trained to calculate the relative activities of 32 radio-isotopes in a spectrum. Furthermore, the ANN is trained with simulated gamma-ray spectra, allowing easy expansion of the library of target radio-isotopes. In this paper we present our initial algorithms based on an ANN and evaluate them against a series measured and simulated spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Machine-learning-assisted high-temperature reservoir thermal energy storage optimization

High-temperature reservoir thermal energy storage (HT-RTES) has the potential to become an indispensable component in achieving the goal of the net-zero carbon economy, given its capability to balance the intermittent nature of renewable energy generation. In this study, a machine-learning-assisted computational framework is presented to co-optimize the performance metrics of HT-RTES by combining physics-based simulation with stochastic hydrogeologic formation and thermal energy storage operation parameters, artificial neural network regression of the simulation data, and genetic algorithm-enabled multi-objective optimization. A doublet well configuration with a layered (aquitard-aquifer-aquitard) generic reservoir is simulated for cases of continuous operation and seasonal-cycle operation scenarios. Further, neural network-based surrogate models are developed for the two scenarios and applied to generate the Pareto fronts of the HT-RTES performance for four potential HT-RTES sites. The developed Pareto optimal solutions indicate the performance of HT-RTES is operation-scenario (i.e., fluid cycle) and reservoir-site dependent, and the performance metrics have competing effects for a given site and a given fluid cycle. The developed neural network models can be applied to identify suitable sites for HT-RTES, and the proposed framework sheds light on the design of resilient HT-RTES systems.

15 GEOTHERMAL ENERGY↗