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Results for “physically informed neural network”

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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

An algorithm for physics informed scan path optimization in additive manufacturing

Site specific microstructure control is a critical research area within the field of additive manufacturing due to its potential to revolutionize part performance. One way to achieve site specific microstructure control is through control of the solidification conditions via the construction of intricate scan paths; however, the search space for such a problem is large. Previous attempts only considered the solidification conditions at the top surface while also requiring either lots of manual-fine tuning or large amounts of computational resources. This paper introduces a general method for scan path optimization which considers the solidification conditions in the bulk of the material without an increase in computational expense. This method consists of three core components:1. A heat transfer model for simulating the temperature field at a given time.2. A surrogate model which takes scan pattern information and temperature data and predicts the solidification conditions of the bulk as well as the meltpool depths for a spot melt.3. A decision algorithm to decide which spot melt should be printed next based on the outputs of the surrogate model.Each of these components can be changed without changing the overall method. Within this work, this method is applied in the creation of an algorithm containing a semi-analytic heat transfer model to simulate the temperature field, a fully convolutional neural network (FCNN) as the surrogate model, and a greedy decision algorithm. The resulting algorithm produced complex scan patterns which gave strong results for simulated microstructure control.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of process history and underlying phenomena associated with the synthesis of plutonium oxides using Vector Quantizing Variational Autoencoder

Accurate, high throughput, and unbiased analysis of plutonium oxide particles is needed for analysis of the phenomenology associated with process parameters in their synthesis. Compared to qualitative and taxonomic descriptors, quantitative descriptors of particle morphology through scanning electron microscopy (SEM) have shown success in analyzing process parameters of uranium oxides. Among other candidates, a neural network called a Vector Quantizing Variational Autoencoder (VQ-VAE) has shown the ability to quantitatively describe particle morphology to attain >85% accuracy in identifying uranium oxide processing routes. We utilize a VQ-VAE to quantitatively describe plutonium dioxide (PuO 2 ) particles created in a designed experiment and investigate their phenomenology and prediction of their process parameters. PuO 2 was calcined from Pu(III) oxalates that were precipitated under varying synthetic conditions that related to concentrations, temperature, addition and digestion times, precipitant feed, and strike order; the surface morphology of the resulting PuO 2 powders were analyzed by SEM. A pipeline was developed to extract and quantify useful image representations for individual particles with the VQ-VAE, then further reduce the dimensionality of the feature space using a bottlenecking neural network fit to perform multiple classification tasks simultaneously. The reduced feature space could predict process parameters with greater than 80% accuracies for some parameters with a single particle. They also showed utility for grouping particles with similar surface morphology characteristics together. Both the clustering and classification results reveal valuable information regarding which chemical process parameters chiefly influence the PuO 2 particle morphologies: strike order and oxalic acid feedstock. Doing the same analysis with multiple particles was shown to improve the classification accuracy on each process parameter over the use of a single particle, with statistically significant results generally seen with as few as four particles in a sample.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Deep spectral CNN for laser induced breakdown spectroscopy

This work proposes a spectral convolutional neural network (CNN) operating on laser induced breakdown spectroscopy (LIBS) signals to learn to (1) disentangle spectral signals from the sources of sensor uncertainty (i.e., pre-process) and (2) get qualitative and quantitative measures of chemical content of a sample given a spectral signal (i.e., calibrate). Once the spectral CNN is trained, it can accomplish either task through a single feed-forward pass, with real-time benefits and without any additional side information requirements including dark current, system response, temperature and detector-to-target range. Our experiments demonstrate that the proposed method outperforms the existing approaches used by the Mars Science Lab for pre-processing and calibration for remote sensing observations from the Mars rover, ‘Curiosity’.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Machine Learning Full NMR Chemical Shift Tensors of Silicon Oxides with Equivariant Graph Neural Networks

The nuclear magnetic resonance (NMR) chemical shift tensor is a highly sensitive probe of the electronic structure of an atom and furthermore its local structure. Recently, machine learning has been applied to NMR in the prediction of isotropic chemical shifts from a structure. Current machine learning models, however, often ignore the full chemical shift tensor for the easier-to-predict isotropic chemical shift, effectively ignoring a multitude of structural information available in the NMR chemical shift tensor. Here we use an equivariant graph neural network (GNN) to predict full 29 Si chemical shift tensors in silicate materials. The equivariant GNN model predicts full tensors to a mean absolute error of 1.05 ppm and is able to accurately determine the magnitude, anisotropy, and tensor orientation in a diverse set of silicon oxide local structures. When compared with other models, the equivariant GNN model outperforms the state-of-the-art machine learning models by 53%. The equivariant GNN model also outperforms historic analytical models by 57% for isotropic chemical shift and 91% for anisotropy. The software is available as a simple-to-use open-source repository, allowing similar models to be created and trained with ease.

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

QC-GN 2 oMS 2 : a Graph Neural Net for High Resolution Mass Spectra Prediction

Predicting the mass spectrum of a molecular ion is often accomplished via three generalized approaches: rules-based methods for bond breaking, deep learning, or quantum chemical (QC) modeling. Rules-based approaches are often limited by the conditions for different chemical subspaces and perform poorly under chemical regimes with few defined rules. QC modeling is theoretically robust but requires significant amounts of computational time to produce a spectrum for a given target. Among deep learning techniques, graph neural networks (GNNs) have performed better than previous work with fingerprint-based neural networks in mass spectra prediction. To explore this technique further, we investigate the effects of including quantum chemically derived information as edge features in the GNN to increase predictive accuracy. The models we investigated include categorical bond order, bond force constants derived from extended tight-binding (xTB) quantum chemistry, and acyclic bond dissociation energies. Throughout this work, we evaluated these models against a control GNN with no edge features in the input graphs. Bond dissociation enthalpies yielded the best improvement with a cosine similarity score of 0.462 relative to the baseline model (0.437). In this work we also apply dynamic graph attention which improves performance on benchmark problems and supports the inclusion of edge features. Between implementations, we investigate the nature of the molecular embedding for spectra prediction and discuss the recognition of fragment topographies in distinct chemistries for further development in tandem mass spectrometry prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A survey of unsupervised learning methods for high-dimensional uncertainty quantification in black-box-type problems

Constructing surrogate models for uncertainty quantification (UQ) on complex partial differential equations (PDEs) having inherently high-dimensional O(10 n ), n ≥ 2, stochastic inputs (e.g., forcing terms, boundary conditions, initial conditions) poses tremendous challenges. The “curse of dimensionality” can be addressed with suitable unsupervised learning techniques used as a pre-processing tool to encode inputs onto lower-dimensional subspaces while retaining its structural information and meaningful properties. In this work, we review and investigate thirteen dimension reduction methods including linear and nonlinear, spectral, blind source separation, convex and non-convex methods and utilize the resulting embeddings to construct a mapping to quantities of interest via polynomial chaos expansions (PCE). Here, we refer to the general proposed approach as manifold PCE (m-PCE), where manifold corresponds to the latent space resulting from any of the studied dimension reduction methods. To investigate the capabilities and limitations of these methods we conduct numerical tests for three physics-based systems (treated as black-boxes) having high-dimensional stochastic inputs of varying complexity modeled as both Gaussian and non-Gaussian random fields to investigate the effect of the intrinsic dimensionality of input data. We demonstrate both the advantages and limitations of the unsupervised learning methods and we conclude that a suitable m-PCE model provides a cost-effective approach compared to alternative algorithms proposed in the literature, including recently proposed expensive deep neural network-based surrogates and can be readily applied for high-dimensional UQ in stochastic PDEs.

42 ENGINEERING↗
DOE OSTI2021

Reconstructing patchy reionization with deep learning

The precision anticipated from next-generation cosmic microwave background (CMB) surveys will create opportunities for characteristically new insights into cosmology. Secondary anisotropies of the CMB will have an increased importance in forthcoming surveys, due both to the cosmological information they encode and the role they play in obscuring our view of the primary fluctuations. Quadratic estimators have become the standard tools for reconstructing the fields that distort the primary CMB and produce secondary anisotropies. While successful for lensing reconstruction with current data, quadratic estimators will be suboptimal for the reconstruction of lensing and other effects at the expected sensitivity of the upcoming CMB surveys. In this paper we describe a convolutional neural network, ResUNet-CMB, that is capable of the simultaneous reconstruction of two sources of secondary CMB anisotropies, gravitational lensing and patchy reionization. Furthermore, we show that the ResUNet-CMB network significantly outperforms the quadratic estimator at low noise levels and is not subject to the lensing-induced bias on the patchy reionization reconstruction that would be present with a straightforward application of the quadratic estimator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

How the Galaxy–Halo Connection Depends on Large-scale Environment

We investigate the connection between galaxies, dark matter halos, and their large-scale environments at z = 0 with Illustris TNG300 hydrodynamic simulation data. We predict stellar masses from subhalo properties to test two types of machine learning (ML) models: explainable boosting machines (EBMs) with simple galaxy environment features and E(3)-invariant graph neural networks (GNNs). The best-performing EBM models leverage spherically averaged overdensity features on 3 Mpc scales. Interpretations via SHapley Additive exPlanations also suggest that in the context of the TNG300 galaxy–halo connection, simple spherical overdensity on ∼3 Mpc scales is more important than cosmic web distance features measured using the DisPerSE algorithm. Meanwhile, a GNN with connectivity defined by a fixed linking length, L, outperforms the EBM models by a significant margin. As we increase the linking length scale, GNNs learn important environmental contributions up to the largest scales we probe (L = 10 Mpc). We conclude that 3 Mpc distance scales are most critical for describing the TNG galaxy–halo connection using the spherical overdensity parameterization, but that information on larger scales, which is not captured by simple environmental parameters or cosmic web features, can further augment these models. Our study highlights the benefits of using interpretable ML algorithms to explain models of astrophysical phenomena, and the power of using GNNs to flexibly learn complex relationships directly from data while imposing constraints from physical symmetries.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Superconducting disordered neural networks for neuromorphic processing with fluxons

In superconductors, magnetic fields are quantized into discrete fluxons (flux quanta Φ 0 ), made of microscopic circulating supercurrents. We introduce a multiterminal synapse network comprising a disordered array of superconducting loops with Josephson junctions. The loops can trap fluxons defining memory, while the junctions allow their movement between loops. Dynamics of fluxons through such a disordered system through a complex reconfigurable energy landscape represents brain-like spiking information flow. In this work, we experimentally demonstrate a three-loop network using YBa 2 Cu 3 O 7 –δ -based superconducting loops and Josephson junctions, which exhibit stable memory configurations of trapped flux in loops that determine the rate of flow of fluxons through synaptic connections. The memory states are, in turn, affected by the applied input signals but can also be externally configured electrically through control current/feedback terminals. These results establish a previously unexplored, biologically similar architectural approach to neuromorphic computing that is scalable while dissipating energy of atto Joules/spike.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Real-time mixed reality display of dual particle radiation detector data

Radiation source localization and characterization are challenging tasks that currently require complex analyses for interpretation. Mixed reality (MR) technologies are at the verge of wide scale adoption and can assist in the visualization of complex data. Herein, we demonstrate real-time visualization of gamma ray and neutron radiation detector data in MR using the Microsoft HoloLens 2 smart glasses, significantly reducing user interpretation burden. Radiation imaging systems typically use double-scatter events of gamma rays or fast neutrons to reconstruct the incidence directional information, thus enabling source localization. The calculated images and estimated ’hot spots’ are then often displayed in 2D angular space projections on screens. By combining a state-of-the-art dual particle imaging system with HoloLens 2, we propose to display the data directly to the user via the head-mounted MR smart glasses, presenting the directional information as an overlay to the user’s 3D visual experience. We describe an open source implementation using efficient data transfer, image calculation, and 3D engine. We thereby demonstrate for the first time a real-time user experience to display fast neutron or gamma ray images from various radioactive sources set around the detector. We also introduce an alternative source search mode for situations of low event rates using a neural network and simulation based training data to provide a fast estimation of the source’s angular direction. Using MR for radiation detection provides a more intuitive perception of radioactivity and can be applied in routine radiation monitoring, education & training, emergency scenarios, or inspections.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Learning Global Proliferation Expertise Evolution Using AI-Driven Analytics and Public Information

Detecting and anticipating global proliferation expertise and capability evolution from unstructured, noisy, and incomplete public data streams is a highly desired, but extremely challenging task. Here, in this article, we present our pioneering data-driven approach to support the non-proliferation mission to detect and explain the evolution of proliferation expertise and capability development globally from terabytes of publicly available information (PAI), focusing on our knowledge extraction pipeline and descriptive analytics. We first discuss how we fuse nine open-source data streams, including multilingual data, to convert 4 TB of unstructured data to structured knowledge and encode dynamically evolving proliferation expertise representations—content and context graphs. For this, we rely on natural language processing (NLP) and deep learning (DL) models to perform information extraction, topic modeling, and distributed text representation (aka embedding) learning. We then present interactive, usable, and explainable descriptive analytics to refine domain knowledge and present it in a human-understandable form. Finally, we introduce future work avenues that will leverage our dynamic knowledge representations and descriptive analytics to enable predictive and prescriptive inferences to achieve real-time domain understanding and contextual reasoning about global proliferation expertise and capability evolution.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2024

A Mass‐Conserving‐Perceptron for Machine‐Learning‐Based Modeling of Geoscientific Systems

Although decades of effort have been devoted to building Physical-Conceptual (PC) models for predicting the time-series evolution of geoscientific systems, recent work shows that Machine Learning (ML) based Gated Recurrent Neural Network technology can be used to develop models that are much more accurate. However, the difficulty of extracting physical understanding from ML-based models complicates their utility for enhancing scientific knowledge regarding system structure and function. Here, we propose a physically interpretable Mass-Conserving-Perceptron (MCP) as a way to bridge the gap between PC-based and ML-based modeling approaches. The MCP exploits the inherent isomorphism between the directed graph structures underlying both PC models and GRNNs to explicitly represent the mass-conserving nature of physical processes while enabling the functional nature of such processes to be directly learned (in an interpretable manner) from available data using off-the-shelf ML technology. As a proof of concept, we investigate the functional expressivity (capacity) of the MCP, explore its ability to parsimoniously represent the rainfall-runoff (RR) dynamics of the Leaf River Basin, and demonstrate its utility for scientific hypothesis testing. To conclude, we discuss extensions of the concept to enable ML-based physical-conceptual representation of the coupled nature of mass-energy-information flows through geoscientific systems.

58 GEOSCIENCES↗
DOE OSTI2021

Three-dimensional coherent X-ray diffraction imaging via deep convolutional neural networks

Abstract As a critical component of coherent X-ray diffraction imaging (CDI), phase retrieval has been extensively applied in X-ray structural science to recover the 3D morphological information inside measured particles. Despite meeting all the oversampling requirements of Sayre and Shannon, current phase retrieval approaches still have trouble achieving a unique inversion of experimental data in the presence of noise. Here, we propose to overcome this limitation by incorporating a 3D Machine Learning (ML) model combining (optional) supervised learning with transfer learning. The trained ML model can rapidly provide an immediate result with high accuracy which could benefit real-time experiments, and the predicted result can be further refined with transfer learning. More significantly, the proposed ML model can be used without any prior training to learn the missing phases of an image based on minimization of an appropriate ‘loss function’ alone. We demonstrate significantly improved performance with experimental Bragg CDI data over traditional iterative phase retrieval algorithms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Comparison of multifidelity machine learning models for potential energy surfaces

Multifidelity modeling is a technique for fusing the information from two or more datasets into one model. It is particularly advantageous when one dataset contains few accurate results and the other contains many less accurate results. Within the context of modeling potential energy surfaces, the low-fidelity dataset can be made up of a large number of inexpensive energy computations that provide adequate coverage of the N-dimensional space spanned by the molecular internal coordinates. The high-fidelity dataset can provide fewer but more accurate electronic energies for the molecule in question. Here, we compare the performance of several neural network-based approaches to multifidelity modeling. We show that the four methods (dual, Δ-learning, weight transfer, and Meng–Karniadakis neural networks) outperform a traditional implementation of a neural network, given the same amount of training data. We also show that the Δ-learning approach is the most practical and tends to provide the most accurate model.

Chemistry↗
DOE OSTI2024

Neural network based analysis of multimodal bond distributions using extended x-ray absorption fine structure spectra

Knowledge of the local coordination environment around atomic species in functional materials is critical for understanding their mechanisms of operation. Heterogeneous mixtures of metal complexes are ubiquitous in catalysts, ionic liquids, molten salts, biological enzymes, and geochemical systems, among many others. Extracting information from ensemble-average measurements about the structural and compositional descriptors of each type of coordination complex comprising the mixture is not generally possible, especially when they possess multimodal bond-length distributions. Here, we developed a method that enables the mapping of an x-ray absorption spectrum on the radial distribution function describing the average environment of the metal ions. The supervised neural network based method utilizes an objective training set, for which the choice of the local structural motifs is completely agnostic to the theoretically expected structure and dynamics of the modeled system. The method was validated using first-principles modeling of structural dynamics of nickel complexation in molten salts, and it applies to a large class of heterogeneous systems, including those studied under in situ and operando conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Using Machine Learning to Track Objects Across Cameras

Video surveillance is one of the most important technologies used by the International Atomic Energy Agency in international safeguards. At large, complicated facilities, multiple surveillance cameras are deployed to monitor the transfer of safeguards-relevant objects across the site. During inspections, all surveillance videos are reviewed to ensure the objects are not manipulated or diverted during transfer, a laborious, time-consuming task. This work describes using deep machine learning algorithms to track objects automatically across multiple cameras, greatly improving the efficiency of the review process. The fundamental problem in this object tracking task across multiple cameras is how to associate the same object, which may show extreme intra-class variations, such as viewpoints, occlusions, and various scales, in different and even non-overlapped cameras. Object re-identification (Re-ID) in nuclear facility video surveillance is even more challenging than classic person or vehicle Re-ID problems because different instances in the same category may display an identical appearance. One observation from nuclear facility surveillance videos is that all objects must be carted (e.g., via forklift) to move. Therefore, the spatial context information of an object, which provides the feature from the carrier, is critical for the object Re-ID task. This work proposes a two-stream convolutional neural networks model that takes features of objects and their surrounding regions into account. Moreover, the custom videos usually are gleaned from different scenes from the training data, which may have extreme variations in illumination changes and/or cluttered backgrounds. Directly applying the trained model to custom videos will dramatically decrease the performance. To tackle this problem, an advanced domain adaptation technique is proposed to mitigate the gap between the data taken from different scenes. The proposed framework will track objects of interest across a nuclear complex. The resulting tracks can be used in further analyses, such as event/activity recognition, anomaly detection, etc.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

Quantum Machine-Learning for Eigenstate Filtration in Two-Dimensional Materials

Quantum machine-learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure calculations of molecular systems and spin models in magnetic systems. However, the discussion in all these recipes focuses specifically on targeting the ground state. Herein we demonstrate a quantum algorithm that can filter any energy eigenstate of the system based on either symmetry properties or a predefined choice of the user. The workhorse of our technique is a shallow neural network encoding the desired state of the system with the amplitude computed by sampling the Gibbs–Boltzmann distribution using a quantum circuit and the phase information obtained classically from the nonlinear activation of a separate set of neurons. We show that the resource requirements of our algorithm are strictly quadratic. To demonstrate its efficacy, we use state filtration in monolayer transition metal dichalcogenides which are hitherto unexplored in any flavor of quantum simulations. We implement our algorithm not only on quantum simulators but also on actual IBM-Q quantum devices and show good agreement with the results procured from conventional electronic structure calculations. We thus expect our protocol to provide a new alternative in exploring the band structures of exquisite materials to usual electronic structure methods or machine-learning techniques that are implementable solely on a classical computer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Unsupervised machine learning discovery of structural units and transformation pathways from imaging data

We show that unsupervised machine learning can be used to learn chemical transformation pathways from observational Scanning Transmission Electron Microscopy (STEM) data. To enable this analysis, we assumed the existence of atoms, a discreteness of atomic classes, and the presence of an explicit relationship between the observed STEM contrast and the presence of atomic units. With only these postulates, we developed a machine learning method leveraging a rotationally invariant variational autoencoder (VAE) that can identify the existing molecular fragments observed within a material. The approach encodes the information contained in STEM image sequences using a small number of latent variables, allowing the exploration of chemical transformation pathways by tracing the evolution of atoms in the latent space of the system. The results suggest that atomically resolved STEM data can be used to derive fundamental physical and chemical mechanisms involved, by providing encodings of the observed structures that act as bottom-up equivalents of structural order parameters. The approach also demonstrates the potential of variational (i.e., Bayesian) methods in the physical sciences and will stimulate the development of more sophisticated ways to encode physical constraints in the encoder–decoder architectures and generative physical laws and causal relationships in the latent space of VAEs.

97 MATHEMATICS AND COMPUTING↗