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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Neural Network Prediction of Failure of Damaged Composite Pressure Vessels from Strain Field Data Acquired by a Computer Vision Method

This effort used a new and novel method of acquiring strains called Sub-pixel Digital Video Image Correlation (SDVIC) on impact damaged Kevlar/epoxy filament wound pressure vessels during a proof test. To predict the burst pressure, the hoop strain field distribution around the impact location from three vessels was used to train a neural network. The network was then tested on additional pressure vessels. Several variations on the network were tried. The best results were obtained using a single hidden layer. SDVIC is a fill-field non-contact computer vision technique which provides in-plane deformation and strain data over a load differential. This method was used to determine hoop and axial displacements, hoop and axial linear strains, the in-plane shear strains and rotations in the regions surrounding impact sites in filament wound pressure vessels (FWPV) during proof loading by internal pressurization. The relationship between these deformation measurement values and the remaining life of the pressure vessels, however, requires a complex theoretical model or numerical simulation. Both of these techniques are time consuming and complicated. Previous results using neural network methods had been successful in predicting the burst pressure for graphite/epoxy pressure vessels based upon acoustic emission (AE) measurements in similar tests. The neural network associates the character of the AE amplitude distribution, which depends upon the extent of impact damage, with the burst pressure. Similarly, higher amounts of impact damage are theorized to cause a higher amount of strain concentration in the damage effected zone at a given pressure and result in lower burst pressures. This relationship suggests that a neural network might be able to find an empirical relationship between the SDVIC strain field data and the burst pressure, analogous to the AE method, with greater speed and simplicity than theoretical or finite element modeling. The process of testing SDVIC neural network analysis and some encouraging preliminary results are presented in this paper. Details are given concerning the processing of SDVIC output data such that it may be used as back propagation neural network (BPNN) input data. The software written to perform this processing and the BPNN algorithm are also discussed. It will be shown that, with limited training, test results indicate an average error in burst pressure prediction of approximately six percent,

Russell, Samuel S.↗
DOE OSTI2022

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Abstract This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary symmetry-aware models use invariant convolutions and only act on scalars, NequIP employs E(3)-equivariant convolutions for interactions of geometric tensors, resulting in a more information-rich and faithful representation of atomic environments. The method achieves state-of-the-art accuracy on a challenging and diverse set of molecules and materials while exhibiting remarkable data efficiency. NequIP outperforms existing models with up to three orders of magnitude fewer training data, challenging the widely held belief that deep neural networks require massive training sets. The high data efficiency of the method allows for the construction of accurate potentials using high-order quantum chemical level of theory as reference and enables high-fidelity molecular dynamics simulations over long time scales.

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

NEURAL NETWORK FOR COHERENT DIFFRACTION IMAGE INVERSION

A deep neural network model plus automatic differentiation is developed for retrieving phase information from 3D coherent diffraction images. The model is implemented using Tensorflow and the training dataset is generated using physics-based atomistic simulations. Custom codes are written to handle the resampling of diffraction images to oversampling ratios appropriate for the neural network model.

CHAN, HENRY↗
DOE OSTI2020

NSFnets (Navier-Stokes flow nets): Physics-informed neural networks for the incompressible Navier-Stokes equations

In the last 50 years there has been a tremendous progress in solving numerically the Navier-Stokes equations using finite differences, finite elements, spectral, and even meshless methods. Yet, in many real cases, we still cannot incorporate seamlessly (multi-fidelity) data into existing algorithms, and for industrial-complexity applications the mesh generation is time consuming and still an art. Moreover, solving ill-posed problems (e.g., lacking boundary conditions) or inverse problems is often prohibitively expensive and requires different formulations and new computer codes. Here, we employ physics-informed neural networks (PINNs), encoding the governing equations directly into the deep neural network via automatic differentiation, to overcome some of the aforementioned limitations for simulating incompressible laminar and turbulent flows. We develop the Navier-Stokes flow nets (NSFnets) by considering two different mathematical formulations of the Navier-Stokes equations: the velocity-pressure (VP) formulation and the vorticity-velocity (VV) formulation. Since this is a new approach, we first select some standard benchmark problems to assess the accuracy, convergence rate, computational cost and flexibility of NSFnets; analytical solutions and direct numerical simulation (DNS) databases provide proper initial and boundary conditions for the NSFnet simulations. The spatial and temporal coordinates are the inputs of the NSFnets, while the instantaneous velocity and pressure fields are the outputs for the VP-NSFnet, and the instantaneous velocity and vorticity fields are the outputs for the VV-NSFnet. This is unsupervised learning and, hence, no labeled data are required beyond boundary and initial conditions and the fluid properties. The residuals of the VP or VV governing equations, together with the initial and boundary conditions, are embedded into the loss function of the NSFnets. No data is provided for the pressure to the VP-NSFnet, which is a hidden state and is obtained via the incompressibility constraint without extra computational cost. Unlike the traditional numerical methods, NSFnets inherit the properties of neural networks (NNs), hence the total error is composed of the approximation, the optimization, and the generalization errors. Here, we empirically attempt to quantify these errors by varying the sampling (“residual”) points, the iterative solvers, and the size of the NN architecture. For the laminar flow solutions, we show that both the VP and the VV formulations are comparable in accuracy but their best performance corresponds to different NN architectures. The initial convergence rate is fast but the error eventually saturates to a plateau due to the dominance of the optimization error. For the turbulent channel flow, we show that NSFnets can sustain turbulence at , but due to expensive training we only consider part of the channel domain and enforce velocity boundary conditions on the subdomain boundaries provided by the DNS data base. We also perform a systematic study on the weights used in the loss function for balancing the data and physics components, and investigate a new way of computing the weights dynamically to accelerate training and enhance accuracy. In the last part, we demonstrate how NSFnets should be used in practice, namely for ill-posed problems with incomplete or noisy boundary conditions as well as for inverse problems. We obtain reasonably accurate solutions for such cases as well without the need to change the NSFnets and at the same computational cost as in the forward well-posed problems. As a result, we also present a simple example of transfer learning that will aid in accelerating the training of NSFnets for different parameter settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Liquid–Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl 3 ) Enabled by Machine Learning Interatomic Potentials

Molten salts are promising candidates in numerous clean energy applications, where knowledge of thermophysical properties and vapor pressure across their operating temperature ranges is critical for safe operations. Due to challenges in evaluating these properties using experimental methods, fast and scalable molecular simulations are essential to complement the experimental data. In this study, we developed machine learning interatomic potentials (MLIP) to study the AlCl 3 molten salt across varied thermodynamic conditions (T = 473–613 K and P = 2.7–23.4 bar), which allowed us to predict temperature-surface tension correlations and liquid–vapor phase diagram from direct simulations of two-phase coexistence in this molten salt. Two MLIP architectures, a Kernel-based potential and neural network interatomic potential (NNIP), were considered to benchmark their performance for AlCl 3 molten salt using experimental structure and density values. The NNIP potential employed in two-phase equilibrium simulations yields the critical temperature and critical density of AlCl 3 that are within 10 K (∼3%) and 0.03 g/cm 3 (∼7%) of the reported experimental values. An accurate correlation between temperature and viscosities is obtained as well. In doing so, we report that the inclusion of low-density configurations in their training is critical to more accurately represent the AlCl 3 system across a wide phase-space. The MLIP trained using PBE-D3 functional in the ab initio molecular dynamics (AIMD) simulations (120 atoms) also showed close agreement with experimentally determined molten salt structure comprising Al 2 Cl 6 dimers, as validated using Raman spectra and neutron structure factor. Furthermore, the PBE-D3 as well as its trained MLIP showed better liquid density and temperature correlation for AlCl 3 system when compared to several other density functionals explored in this work. Overall, the demonstrated approach to predict temperature correlations for liquid and vapor densities in this study can be employed to screen nuclear reactors-relevant compositions, helping to mitigate safety concerns.

Ab initio molecular dynamics↗
NASA NTRSDate not supplied

Towards Surrogate Modeling of Subgrid Turbulent Transport for 3D Radiative Hydrodynamic Simulations of the Quiet Sun

In this work, we investigate the use of deep learn-ing techniques as surrogate models, to enhance the estimationof effects of subgrid turbulent transport for 3D radiatuve hy-drodynamic simulations of the quiet Sun. We develop two dis-tinct 3D Convolutional Neural Networks (3DCNNs) to capturespatio-temporal dependencies in 3D velocity fields, leveragingdifferent activation functions and architectural designs. Thesemodels integrate both averaged velocity vector components andscalar features such as plasma density to enhance predictionaccuracy. Additionally, a Multilayer Perceptron (MLP) modelis employed to approximate complex nonlinear relationships,offering a comparison in performance between convolutionaland fully connected architectures. Logarithmic transformationis applied to the targets to handle heavily skewed data, im-proving model performance. All models are compared againsta physics-based Gradient Model. Results show that the 3DCNNmodels excel at approximating Reynolds stress tensors, makingthem a candidate for assisting in producing reduced resolutionsimulations, and thereby reducing computational overheadwhile maintaining higher accuracy than the baseline. Thesefindings demonstrate the potential of deep learning, particu-larly CNNs, to advance scalable and accurate simulations ofsolar dynamics, offering a promising alternative to traditionalturbulence models.

Heliophysics↗
DOE OSTI2025

Simulation-Based Inference for Neutrino Interaction Model Tuning

This project demonstrates, for the first time, the application of simulation-based inference (SBI) techniques to tune neutrino–nucleus interaction models. Using a mock dataset based on the MicroBooNE tuning of the GENIE event generator, our approach employs a Neural Posterior Estimator (NPE) with Masked Autoregressive Flows (MAF) to infer the posterior distributions of key GENIE parameters directly from simulated histograms. The workflow provides a scalable and amortized framework for performing likelihood-free inference in high-dimensional parameter spaces, offering a pathway to more efficient and uncertainty-aware model tuning for next-generation neutrino experiments such as DUNE and SBND.

Tame-Narvaez, KarlaMaria [Fermi National Accelerat↗
NASA NTRSDate not supplied

Machine-Learned Committor Functions for Reactive Molecular Dynamics

Reactive molecular dynamics (MD) is a powerful tool for atomistic-scale modeling of a diverse range of chemical processes. However, scaling these simulations to large systems and long times scales remains a challenge because of the complexity of the potential energy function required. The authors previously developed a heuristic approach, called REACTER, that incorporates reactivity in MD simulations in a less general but much more computationally efficient manner. REACTER uses standard, fixed valence force fields as the underlying potentialenergy surface for describing all interatomic interactions but adds a procedure for enforcing user-defined reactions that occur when certain geometric constraints on relative atomic positions are satisfied. Further, these bonding changes can be accepted or rejected with a probability related tothe local thermal energy. This work seeks to generalize this approach by replacing the set of user defined geometric constraints and energetic criteria with a committor function that specifies the probability of a reaction occurring on the basis of the local atomic configuration. The committor function is a useful mathematical tool for modeling rare events but, unfortunately, is very difficult to compute for realistic systems in a general way. This work describes a method for approximating the committor function using a machine learning approach, specifically a deep neural network trained with data from reactive MD and DFT-based dynamics simulations. This network is coupled to the existing REACTER protocol, as implemented in the LAMMPS MD package, and used to make on-the-fly predictions of reaction probabilities without the more extensive user input previously required. The new method is demonstrated using the polymerization of polystyrene as a case study. Although very dependent on the quality and quantity of training data, machine-learned committor functions show promise as a method for incorporating reaction probability from higher level calculations into highly scalable MD simulations.

polymer simulations↗
NASA NTRSDate not supplied

Neo – Mars Adaptive Training Integrative Knowledge System (MATRIKS) to Improve Operational Performance and its Neural Basis for Spaceflight

With prolonged mission durations, spaceflight crews will become increasingly dependent on onboard technologies for knowledge acquisition and maintenance. It is expected that not all skills and knowledge required for these missions can be retained and retrieved based on pre-mission training alone. Limited and delayed communication will significantly constrain support from Mission Control and crews will increasingly rely on autonomous onboard technologies to successfully perform post-landing operations. With the present project we will target NASA’s particular interest in developing and assessing an adaptive, just-in-time countermeasure that will consolidate and improve skills that are most relevant to space flight operations. To achieve this aim, NASA established a Virtual NASA Specialized Center of Research (VNSCOR)referred to as “Mars Adaptive Training Integrative Knowledge System (MATRIKS)”, comprising the following three projects: (1) “Trinity–Multi-Environment Virtual Training for Long Duration Exploration Missions”, PI: A. Anderson (UC Boulder); (2) “Morpheus–A Haptic Sensory Supplement to Optimize In-Flight Adaptive Training for Human Control of Spacecraft Robotic Arms”, PI: S. Robinson, UC Davis); and the present project “Neo–Adaptive Training integrative knowledge System to Improve Operational Performance and its Neural Basis for Spaceflight” (UPenn, PI: A.C. Stahn). Neo leverages a validated workstation called 6DF that simulates a rendezvous and docking maneuver using real spacecraft flight dynamics. It is designed to (1) train and improve sensorimotor skills relevant for inflight and post-landing operational tasks; (2) feature an autonomous and adaptive training approach that does not rely on feedback from flight operations on the ground; (3) maximize the transfer of mission-relevant motor skills; (4) allow the assessment of the neural circuitry underlying the task; and (5) deliver the training in a motivating and meaningful way to astronauts. Neocomprises two overarching aims: First, we will identify the neural circuitry underlying spaceflight relevant tasks by performing a subset of the 6DFtaskduring functional magnetic resonance imaging (MRI)in a total of up to N=30 subjects with varying levels of 6DF training experience. Second, as part of the above-mentioned VNSCOR MATRIKS the proposed 6DF autonomous intelligent tutor system will be integrated in an additive manner with a haptic feedback intervention (Morpheus), and a multi-environment virtual trainer(Trinity).It is expected that Neo, Morpheus and Trinity mutually complement each other to facilitate an effective countermeasure tool to acquire and retain operational skills that are critical for exploration class missions. To assess the efficacy of this combined effort, the VNSCOR MATRIKS will collect data inN=16 crew members in one HERA campaign of 45 days duration with N=16 crew members(four missions with N=4 crew member seach).The primary goal is to identify changes in operational performance as assessed by NASA’s simulator of Canadarm2 operations, i.e., Robotic On-board Trainer (ROBoT-r) in response to MATRIKS. As part of Neo we will also identify if, and to what extent MATRIKS will promote transfer to general cognitive performance (Cognition battery), distinctive visuo-spatial tasks critical for telerobotic tasks (Spatial Cognition battery), and affect brain structural changes and the neural circuitry of key brain networks expected to be relevant for spaceflight-related performance. At the conclusion of the research, we will have defined and demonstrated the use of a neuroscience-based, adaptive training integrative knowledge system to potentially mitigate visuo-spatial and sensorimotor brain changes associated with prolonged isolation and confinement to reduce the likelihood or impact of potential decrements in human performance capabilities during long-duration space missions. The expected significance of this 4-year project relates to its relevance for facilitating effective countermeasure tools to acquire and retain operational skills that are critical for exploration class missions. This will support the development of necessary countermeasures and technologies in support of human space exploration, focusing on mitigating operational performance risks.

A C Stahn↗
DOE OSTI2023

Denoising diffusion algorithm for inverse design of microstructures with fine-tuned nonlinear material properties

Here we introduce a denoising diffusion algorithm to discover microstructures with nonlinear fine-tuned properties. Denoising diffusion probabilistic models are generative models that use diffusion-based dynamics to gradually denoise images and generate realistic synthetic samples. By learning the reverse of a Markov diffusion process, we design an artificial intelligence to efficiently manipulate the topology of microstructures to generate a massive number of prototypes that exhibit constitutive responses sufficiently close to designated nonlinear constitutive behaviors. To identify the subset of microcstructures with sufficiently precise fine-tuned properties, a convolutional neural network surrogate is trained to replace high-fidelity finite element simulations to filter out prototypes outside the admissible range. Results of this study indicate that the denoising diffusion process is capable of creating microstructures of fine-tuned nonlinear material properties within the latent space of the training data. More importantly, this denoising diffusion algorithm can be easily extended to incorporate additional topological and geometric modifications by introducing high-dimensional structures embedded in the latent space. Numerical experiments are conducted on the open-source mechanical MNIST data set (Lejeune, 2020). Consequently, this algorithm is not only capable of performing inverse design of nonlinear effective media, but also learns the nonlinear structure–property map to quantitatively understand the multiscale interplay among the geometry, topology, and their effective macroscopic properties.

42 ENGINEERING↗
DOE OSTI2021

Modeling of Peptides with Classical and Novel Machine Learning Force Fields: A Comparison

The replacement of classical force fields (FFs) with novel neural-network-based frameworks is an emergent topic in molecular dynamics (MD) simulations. In contrast to classical FFs, which have proven their capability to provide insights into complex soft matter systems at an atomistic resolution, the machine learning (ML) potentials have yet to demonstrate their applicability for soft materials. However, the underlying philosophy, which is learning the energy of an atom in its surrounding chemical environment, makes this approach a promising tool. In particular for the exploration of novel chemical compounds, which have not been considered in the original parametrization of classical FFs. In this article, we study the performance of the ANI-2x ML model and compare the results with those of two classical FFs, namely, CHARMM27 and the GROMOS96 43a1 FF. We explore the performance of these FFs for bulk water and two model peptides, trialanine and a 9-mer of the α-aminoisobutyric acid, in vacuum and water. The results for water describe a highly ordered water structure, with a structure similar to those using ab initio molecular dynamics simulations. The energy landscape of the peptides described by Ramachandran maps show secondary structure basins similar to those of the classical FFs but differ in the position and relative stability of the basins. Details of the sampled structures show a divergent performance of the different models, which can be related either to the short-ranged nature of the ML potentials or to shortcomings of the underlying data set used for training. These findings highlight the current state of the applicability of ANI-2x ML potential for MD simulations of soft matter systems. Simultaneously, they provide insights for future improvements of current ML potentials.

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

AtomAI framework for deep learning analysis of image and spectroscopy data in electron and scanning probe microscopy

Over the past several decades, electron and scanning probe microscopes have become critical components of condensed matter physics, materials science and chemistry research. At the same time, the infrastructure for establishing a connection between microscopy observations and materials behaviour over a broader parameter space is lacking. In this work, we introduce AtomAI, an open-source software package bridging instrument-specific Python libraries, deep learning and simulation tools into a single ecosystem. AtomAI allows direct applications of deep neural networks for atomic and mesoscopic image segmentation converting image and spectroscopy data into class-based local descriptors for downstream tasks such as statistical and graph analysis. For atomically resolved imaging data, the output is types and positions of atomic species, with an option for subsequent refinement. AtomAI further allows the implementation of a broad range of image and spectrum analysis functions, including invariant variational autoencoders for disentangling structural factors of variation and im2spec type of encoder–decoder models for mapping structure–property relationships. Finally, our framework allows seamless connection to the first principles modelling with a Python interface on the inferred atomic positions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

State predictive information bottleneck

We report the ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics simulations is heavily dependent on the knowledge of a low-dimensional manifold (parameterized by a reaction coordinate or RC) that typically distinguishes between relevant metastable states, and which captures the relevant slow dynamics of interest. Methods based on machine learning and artificial intelligence have been proposed over the years to deal with learning such low-dimensional manifolds, but they are often criticized for a disconnect from more traditional and physically interpretable approaches. To deal with such concerns, in this work we propose a deep learning based state predictive information bottleneck approach to learn the RC from high-dimensional molecular simulation trajectories. We demonstrate analytically and numerically how the RC learnt in this approach is connected to the committor in chemical physics and can be used to accurately identify transition states. A crucial hyperparameter in this approach is the time delay or how far into the future the algorithm should make predictions about. Through careful comparisons for benchmark systems, we demonstrate that this hyperparameter choice gives useful control over how coarse-grained we want the metastable state classification of the system to be. We thus believe that this work represents a step forward in systematic application of deep learning based ideas to molecular simulations.

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

Learning the structure of wind: A data-driven nonlocal turbulence model for the atmospheric boundary layer

In this work, we develop a novel data-driven approach to modeling the atmospheric boundary layer. This approach leads to a nonlocal, anisotropic synthetic turbulence model which we refer to as the deep rapid distortion (DRD) model. Our approach relies on an operator regression problem that characterizes the best fitting candidate in a general family of nonlocal covariance kernels parameterized in part by a neural network. This family of covariance kernels is expressed in Fourier space and is obtained from approximate solutions to the Navier–Stokes equations at very high Reynolds numbers. Each member of the family incorporates important physical properties such as mass conservation and a realistic energy cascade. The DRD model can be calibrated with noisy data from field experiments. After calibration, the model can be used to generate synthetic turbulent velocity fields. To this end, we provide a new numerical method based on domain decomposition which delivers scalable, memory-efficient turbulence generation with the DRD model as well as others. We demonstrate the robustness of our approach with both filtered and noisy data coming from the 1968 Air Force Cambridge Research Laboratory Kansas experiments. Using these data, we witness exceptional accuracy with the DRD model, especially when compared to the International Electrotechnical Commission standard.

17 WIND ENERGY↗
DOE OSTI2020

Deblending galaxies with variational autoencoders: A joint multiband, multi-instrument approach

ABSTRACT Blending of galaxies has a major contribution in the systematic error budget of weak-lensing studies, affecting photometric and shape measurements, particularly for ground-based, deep, photometric galaxy surveys, such as the Rubin Observatory Legacy Survey of Space and Time (LSST). Existing deblenders mostly rely on analytic modelling of galaxy profiles and suffer from the lack of flexible yet accurate models. We propose to use generative models based on deep neural networks, namely variational autoencoders (VAE), to learn probabilistic models directly from data. We train a VAE on images of centred, isolated galaxies, which we reuse, as a prior, in a second VAE-like neural network in charge of deblending galaxies. We train our networks on simulated images including six LSST bandpass filters and the visible and near-infrared bands of the Euclid satellite, as our method naturally generalizes to multiple bands and can incorporate data from multiple instruments. We obtain median reconstruction errors on ellipticities and r-band magnitude between ±0.01 and ±0.05, respectively, in most cases, and ellipticity multiplicative bias of 1.6 per cent for blended objects in the optimal configuration. We also study the impact of decentring and prove the method to be robust. This method only requires the approximate centre of each target galaxy, but no assumptions about the number of surrounding objects, pointing to an iterative detection/deblending procedure we leave for future work. Finally, we discuss future challenges about training on real data and obtain encouraging results when applying transfer learning.

Arcelin, Bastien↗
DOE OSTI2021

DeepSZ: identification of Sunyaev–Zel’dovich galaxy clusters using deep learning

Galaxy clusters identified via the Sunyaev–Zel’dovich (SZ) effect are a key ingredient in multiwavelength cluster cosmology. In this paper, we present and compare three methods of cluster identification: the standard matched filter (MF) method in SZ cluster finding, a convolutional neural networks (CNN), and a ‘combined’ identifier. We apply the methods to simulated millimeter maps for several observing frequencies for a survey similar to SPT-3G, the third-generation camera for the South Pole Telescope. The MF requires image pre-processing to remove point sources and a model for the noise, while the CNN requires very little pre-processing of images. Additionally, the CNN requires tuning of hyperparameters in the model and takes cut-out images of the sky as input, identifying the cut-out as cluster-containing or not. We compare differences in purity and completeness. The MF signal-to-noise ratio depends on both mass and redshift. Our CNN, trained for a given mass threshold, captures a different set of clusters than the MF, some with signal-to-noise-ratio below the MF detection threshold. However, the CNN tends to mis-classify cut-out whose clusters are located near the edge of the cut-out, which can be mitigated with staggered cut-out. We leverage the complementarity of the two methods, combining the scores from each method for identification. The purity and completeness are both 0.61 for MF, and 0.59 and 0.61 for CNN. The combined method yields 0.60 and 0.77, a significant increase for completeness with a modest decrease in purity. We advocate for combined methods that increase the confidence of many low signal-to-noise clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Reconstructing large-scale temperature profiles around z ∼ 6 quasars

ABSTRACT High-redshift quasars ionize He ii into He iii around them, heating the intergalactic medium in the process and creating large regions with elevated temperature. In this work, we demonstrate a method based on a convolutional neural network (CNN) to recover the spatial profile for T0, the temperature at the mean cosmic density, in quasar proximity zones. We train the neural network with synthetic spectra drawn from a Cosmic Reionization on Computers simulation. We discover that the simple CNN is able to recover the temperature profile with an accuracy of ≈1400 K in an idealized case of negligible observational uncertainties. We test the robustness of the CNN and discover that it is robust against the uncertainties in quasar host halo mass, quasar continuum, and ionizing flux. We also find that the CNN has good generality with regard to the hardness of quasar spectra. This shows that with noiseless spectra, one could use a simple CNN to distinguish gas inside or outside the He iii region created by the quasar. Because the size of the He iii region is closely related to the total quasar lifetime, this method has great potential in constraining the quasar lifetime on ∼Myr time-scales. However, noise poses a big problem for accuracy and could downgrade the accuracy to ≈2340 K even for very high signal-to-noise (≳50) spectra. Future studies are needed to reduce the error associated with noise to constrain the lifetimes of reionization epoch quasars with currently available data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

AI Denoising to Accelerate Detector Simulation

Detector simulation is critical to experimental HEP; however this simulation (commonly done through toolkits such as Geant4) is computationally intensive. Performance can be improved somewhat through technical optimization, but more is needed. Using machine learning (ML) to accelerate simulation is a promising field, however efforts to use generative adversarial networks (GANs) or optimized autoencoders have faced issues. Using convolutional neural networks (CNNs) for denoising has been successful in non-HEP applications such as image processing. This poster investigates the efficacy of using CNNs to denoise Geant4 simulations. This could increase the accuracy of simulations performed under settings designed to increase computational efficiency.

Franklin, Lena↗