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At least 217 records · Page 12

Neural MUSE Analysis

Researchers at Oak Ridge National Laboratory (ORNL) created data as part of the MUSE (Multi-Agency Urban Search Experiment Detector and Algorithm Test Bed) project simulating illicit nuclear materials located in various buildings along a road. In the simulation, a truck containing a radiation detector drives down the road gathering listmode data (counting the and energy of incident gamma radiation). Building materials, source shielding, driving speed, truck direction, truck location on the road, source type, and source placement are all varied between runs of the data set. This data was created using deterministic neutron transport and Monte Carlo methods through a combination of SCALE, MAVRIC, MCNP, and GADRAS. As part of a follow-on NA-22 project, two Kaggle competitions were created to determine the best algorithms for finding and identifying gamma sources in this simulated urban environment. The winning algorithm was neural network-based and had a test accuracy of 76.4% accuracy for source identification. This work seeks to build upon this work and improve the results through the application of novel machine learning techniques. As a first step, the data was classified by a simple Convolutional Neural Network (CNN) To accomplish this, the data was first preprocessed into “waterfall plots.” These plots are composed of energy vs count plots that are stacked vertically to show progression in time. The horizontal axis indicating the particle energy incorporated user defined bin spacing with options for in linear-, logarithmic-, square root-, and user-spaced bins. The z or color dimension showed the number of counts corresponding the energy-time combination. This data was then used to generate more data, by generating a local estimate of the mean of the distribution for a bin and then randomly re-sampling that bin from a Poisson distribution. Once all of this data was generated, it was fed into a well-known CNN architecture, ResNet50. The output layer of this model was removed and replaced with layers corresponding to the shape desired isotope outputs. The provided training data was used to train the classifier and the remaining testing data was used to evaluate the model. Results are soon to be forthcoming.

61 RADIATION PROTECTION AND DOSIMETRY↗

Extracting the gamma-ray source-count distribution below the Fermi-LAT detection limit with deep learning

We reconstruct the extra-galactic gamma-ray source-count distribution, or dN/dS, of resolved and unresolved sources by adopting machine learning techniques. Specifically, we train a convolutional neural network on synthetic 2-dimensional sky-maps, which are built by varying parameters of underlying source-counts models and incorporate the Fermi-LAT instrumental response functions. The trained neural network is then applied to the Fermi-LAT data, from which we estimate the source count distribution down to flux levels a factor of 50 below the Fermi-LAT threshold. We perform our analysis using 14 years of data collected in the (1,10) GeV energy range. The results we obtain show a source count distribution which, in the resolved regime, is in excellent agreement with the one derived from cataloged sources, and then extends as dN/dS ~ S -2 in the unresolved regime, down to fluxes of 5 · 10 -12 cm -2 s -1 . The neural network architecture and the devised methodology have the flexibility to enable future analyses to study the energy dependence of the source-count distribution.

79 ASTRONOMY AND ASTROPHYSICS↗

Deep Neural Network Algorithm for CMC Microstructure Characterization and Variability Quantification

Microstructure characterization and variability quantification are crucial for understanding ceramic matrix composites (CMCs) mechanical behavior and deformation mechanisms across length scales. Traditionally, analyses of the micrographs obtained from microscopy are labor-intensive. However, with the vast improvement in computer vision (CV) and deep learning (DL), an automated algorithm can be designed to extract essential microstructure variability from micrographs which can then be used to construct a statistically representative volume element (SRVE). The DL-based algorithm spans the taxonomy of microstructure analyses, including semantic segmentation of microstructure constituents, secondary phases, matrix/fiber interface, and defects, and quantifying the microstructure variability in terms of probability distributions. In this work, C/SiNC and SiC/SiNC CMCs microstructures are semantically segmented through a deep convolutional neural network, followed by variability quantification through the implementation of a fully connected regression layer, hence forming a deep regression network. The deep regression network operates in a feedforward regime, in which the neuron output signal traverses through the network in a unidirectional manner. The weight tensor associated with each layer is updated through a backpropagation stochastic gradient descent approach. The input gray-scale image obtained through in-house scanning electron microscope and confocal microscope micrographs is augmented through affine transformations to increase the training set size, which is then processed through four strided convolutional layers. This compresses the image resolution by half at each layer while increasing the image depth by applying different filters (image encoding). The class activation maps (CAMs) corresponding to the applied filters highlight the key architectural features and assist with the semantic segmentation of the microstructure.

Hamza, Mohamed H.↗

Theory for Equivariant Quantum Neural Networks

Quantum neural network architectures that have little to no inductive biases are known to face trainability and generalization issues. Inspired by a similar problem, recent breakthroughs in machine learning address this challenge by creating models encoding the symmetries of the learning task. This is materialized through the usage of equivariant neural networks the action of which commutes with that of the symmetry. In this work, we import these ideas to the quantum realm by presenting a comprehensive theoretical framework to design equivariant quantum neural networks (EQNNs) for essentially any relevant symmetry group. We develop multiple methods to construct equivariant layers for EQNNs and analyze their advantages and drawbacks. Our methods can find unitary or general equivariant quantum channels efficiently even when the symmetry group is exponentially large or continuous. As a special implementation, we show how standard quantum convolutional neural networks (QCNNs) can be generalized to group-equivariant QCNNs where both the convolution and pooling layers are equivariant to the symmetry group. We then numerically demonstrate the effectiveness of a S U ( 2 ) -equivariant QCNN over symmetry-agnostic QCNN on a classification task of phases of matter in the bond-alternating Heisenberg model. Our framework can be readily applied to virtually all areas of quantum machine learning. Lastly, we discuss about how symmetry-informed models such as EQNNs provide hopes to alleviate central challenges such as barren plateaus, poor local minima, and sample complexity. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Accelerating Binarized Neural Networks via Bit-Tensor-Cores in Turing GPUs

Despite foreseeing tremendous speedups over conventional deep neural networks, the performance advantage of binarized neural networks (BNNs) has merely been showcased on general-purpose processors such as CPUs and GPUs. In fact, due to being unable to leverage bit-level-parallelism with a word-based architecture, GPUs have been criticized for extremely low utilization (1%) when executing BNNs. Consequently, the latest tensorcores in NVIDIA Turing GPUs start to experimentally support bit computation. In this work, we look into this brand new bit computation capability and characterize its unique features. We show that the stride of memory access can significantly affect performance delivery and a data-format co-design is highly desired to support the tensorcores for achieving superior performance than existing software solutions without tensorcores. We realize the tensorcore-accelerated BNN design, particularly the major functions for fully-connect and convolution layers — bit matrix multiplication and bit convolution. Evaluations on two NVIDIA Turing GPUs show that, with ResNet-18, our BTC-BNN design can process ImageNet at a rate of 5.6K images per second, 77% faster than state-of-the-art. Our BNN approach is released on https://github.com/pnnl/TCBNN.

Li, Ang↗

Improving materials property predictions for graph neural networks with minimal feature engineering *

Graph neural networks (GNNs) have been employed in materials research to predict physical and functional properties, and have achieved superior performance in several application domains over prior machine learning approaches. Recent studies incorporate features of increasing complexity such as Gaussian radial functions, plane wave functions, and angular terms to augment the neural network models, with the expectation that these features are critical for achieving a high performance. Here, we propose a GNN that adopts edge convolution where hidden edge features evolve during training and extensive attention mechanisms, and operates on simple graphs with atoms as nodes and distances between them as edges. As a result, the same model can be used for very different tasks as no other domain-specific features are used. With a model that uses no feature engineering, we achieve performance comparable with state-of-the-art models with elaborate features for formation energy and band gap prediction with standard benchmarks; we achieve even better performance when the dataset size increases. Although some domain-specific datasets still require hand-crafted features to achieve state-of-the-art results, our selected architecture choices greatly reduce the need for elaborate feature engineering and still maintain predictive power in comparison.

42 ENGINEERING↗

Machine learning for seismic low-frequency extrapolation

The cycle-skipping problem that plagues full waveform inversion (FWI) can be at least partially mitigated if low frequencies (which encode the kinematics of wave propagation in seismic data) are recorded. However, seismic sources and receivers are band-limited, so seismic data does not generally include signals down to 0 Hz. To improve our ability to solve the seismic inverse problem, one can synthesize this missing low-frequency (LF) content from the recorded high-frequency (HF) data using machine learning (ML) models. Deep learning models such as convolutional neural networks (CNNs) demonstrate impressive ability to perform low frequency extrapolation. However, such models require powerful hardware (GPU machines) and careful training. We assess the extrapolation capabilities of three different ML models that do not require GPU machines, namely, random forest, Gaussian process regression and gradient boosting, on both synthetic and real data. Experimental results on two synthetic data sets (generated from a low velocity lens embedded in a homogeneous medium, and the Marmousi model) demonstrate that FWI applied to the extrapolated data consistently improves inversion accuracy relative to FWI applied to the original data sets that do not contain low frequencies. Application of low-frequency extrapolation to real data from the Northwest Shelf of Australia demonstrates that tree-based ML models such as gradient boosting can outperform CNNs in terms of both accuracy and computational cost on non-GPU architectures.

58 GEOSCIENCES↗

Symmetry-Based Structured Matrices for Efficient Approximately Equivariant Networks

There has been much recent interest in designing symmetry-aware neural networks (NNs) exhibiting relaxed equivariance. Such NNs aim to interpolate between being exactly equivariant and being fully flexible, affording consistent performance benefits. In a separate line of work, certain structured parameter matrices -- those with displacement structure, characterized by low displacement rank (LDR) -- have been used to design small-footprint NNs. Displacement structure enables fast function and gradient evaluation, but permits accurate approximations via compression primarily to classical convolutional neural networks (CNNs). In this work, we propose a general framework -- based on a novel construction of symmetry-based structured matrices -- to build approximately equivariant NNs with significantly reduced parameter counts. Our framework integrates the two aforementioned lines of work via the use of so-called Group Matrices (GMs), a forgotten precursor to the modern notion of regular representations of finite groups. GMs allow the design of structured matrices -- resembling LDR matrices -- which generalize the linear operations of a classical CNN from cyclic groups to general finite groups and their homogeneous spaces. We show that GMs can be employed to extend all the elementary operations of CNNs to general discrete groups. Further, the theory of structured matrices based on GMs provides a generalization of LDR theory focussed on matrices with cyclic structure, providing a tool for implementing approximate equivariance for discrete groups. We test GM-based architectures on a variety of tasks in the presence of relaxed symmetry. We report that our framework consistently performs competitively compared to approximately equivariant NNs, and other structured matrix-based compression frameworks, sometimes with a one or two orders of magnitude lower parameter count.

Samudre, Ashwin↗

Deep Learning Coordinate-Free Quantum Chemistry

Computing quantum chemical properties of small molecules and polymers can provide insights valuable to physicists, chemists and biologists when designing new materials, catalysts, biological probes and drugs. Deep learning can compute quantum chemical properties accurately in a fraction of the time required by commonly used methods such as density functional theory (DFT). However, many of these deep learning architectures require energy minimized molecular geometries as input, which is also computationally expensive, and decreasing the reproducibility and throughput of these methods. In this study, we demonstrate that accurate quantum chemical computations can be performed without optimized geometries by operating in the coordinate-free domain using deep learning on graph encodings. Furthermore, we also find that the choice of graph-encoding architecture substantially affects the performance of these methods. The Wave architecture outperforms graph convolution architectures, particularly on complex molecules. Furthermore, the structures of these graph encoding architectures provide an opportunity to probe an important, outstanding question in quantum mechanics: What types of quantum chemical properties can be represented by local-variable models? We find that Wave, a local-variable model, is more accurately calculates quantum chemical properties. Graph convolutional architectures require global variables, and are not as effective as as Wave. We anticipate that coordinate-free, deep-learning models of quantum chemistry will become valuable tools in chemistry and biology, enabling researchers to rapidly screen chemical databases or identify new molecules using automated, de-novo design algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scaling Resolution of Gigapixel Whole Slide Images Using Spatial Decomposition on Convolutional Neural Networks

Gigapixel images are prevalent in scientific domains ranging from remote sensing, and satellite imagery to microscopy, etc. However, training a deep learning model at the natural resolution of those images has been a challenge in terms of both, overcoming the resource limit (e.g. HBM memory constraints), as well as scaling up to a large number of GPUs. In this paper, we trained Residual neural Networks (ResNet) on 22,528 x 22,528-pixel size images using a distributed spatial decomposition method on 2,304 GPUs on the Summit Supercomputer. We applied our method on a Whole Slide Imaging (WSI) dataset from The Cancer Genome Atlas (TCGA) database. WSI images can be in the size of 100,000 x 100,000 pixels or even larger, and in this work we studied the effect of image resolution on a classification task, while achieving state-of-the-art AUC scores. Moreover, our approach doesn't need pixel-level labels, since we're avoiding patching from the WSI images completely, while adding the capability of training arbitrary large-size images. This is achieved through a distributed spatial decomposition method, by leveraging the non-block fat-tree interconnect network of the Summit architecture, which enabled GPU-to-GPU direct communication. Finally, detailed performance analysis results are shown, as well as a comparison with a data-parallel approach when possible.

Tsaris, Aristeidis (aris)↗

Automated Grain Boundary (GB) Segmentation and Microstructural Analysis in 347H Stainless Steel Using Deep Learning and Multimodal Microscopy

Austenitic 347H stainless steel offers superior mechanical properties and corrosion resistance required for extreme operating conditions such as high temperature. The change in microstructure due to composition and process variations is expected to impact material properties. Identifying microstructural features such as grain boundaries thus becomes an important task in the process-microstructure-properties loop. Applying convolutional neural network (CNN)-based deep learning models is a powerful technique to detect features from material micrographs in an automated manner. In contrast to microstructural classification, supervised CNN models for segmentation tasks require pixel-wise annotation labels. However, manual labeling of the images for the segmentation task poses a major bottleneck for generating training data and labels in a reliable and reproducible way within a reasonable timeframe. Microstructural characterization especially needs to be expedited for faster material discovery by changing alloy compositions. Here, in this study, we attempt to overcome such limitations by utilizing multimodal microscopy to generate labels directly instead of manual labeling. We combine scanning electron microscopy images of 347H stainless steel as training data and electron backscatter diffraction micrographs as pixel-wise labels for grain boundary detection as a semantic segmentation task. The viability of our method is evaluated by considering a set of deep CNN architectures. We demonstrate that despite producing instrumentation drift during data collection between two modes of microscopy, this method performs comparably to similar segmentation tasks that used manual labeling. Additionally, we find that naïve pixel-wise segmentation results in small gaps and missing boundaries in the predicted grain boundary map. By incorporating topological information during model training, the connectivity of the grain boundary network and segmentation performance is improved. Finally, our approach is validated by accurate computation on downstream tasks of predicting the underlying grain morphology distributions which are the ultimate quantities of interest for microstructural characterization.

36 MATERIALS SCIENCE↗

Transforming microseismic clouds into near real-time visualization of the growing hydraulic fracture

SUMMARY Microseismic observations during unconventional reservoir stimulation are typically seen as a proxy for clusters of hydraulic fractures and the extent of the stimulated reservoir. Such straightforward interpretation is often misleading and fails to provide a physically reasonable image of the fracturing process. This paper demonstrates the application of a physics-based machine learning algorithm which enables a rapid and accurate fracture mapping from the microseismic data. Our training and validation data set relies on a history-matched geomechanical modelling workflow implemented in GEOS software for the Hydraulic Fracturing Test Site 1 (HFTS-1) project. For this study we augmented the simulated fracture growth through geostatistical modelling of induced seismicity, so that the synthetic microseismic catalogue matches the main statistical properties of the field observations. We formulated the problem of mapping the actual fracture in the clutter of events to parallel common video segmentation workflows: several past video frames (microseismic density snapshots) are passed through a deep convolutional network to classify whether a given voxel is associated with a fracture or intact rock. We found that for accurate fracture mapping, the network’s input and architecture must be augmented to incorporate the fluid injection parameters (pressure, rate, concentration of proppant, and location of the perforation within the cluster). The error rate for the network reached as little as 10 per cent of the fracture area, while a conventional microseismic interpretation approach yielded ∼300 per cent. Our approach also yields must faster predictions than conventional methods (minutes instead of weeks), and could enable engineers to make rapid decisions regarding engineering parameters (pumping rate, viscosity) in real time during stimulation.

58 GEOSCIENCES↗

Graph neural network for neutrino physics event reconstruction

Liquid argon time projection chamber (LArTPC) detector technology offers a wealth of high-resolution information on particle interactions, and leveraging that information to its full potential requires sophisticated automated reconstruction techniques. Here, this article describes NUGRAPH 2, a graph neural network for low-level reconstruction of simulated neutrino interactions in a LArTPC detector. Simulated neutrino interactions in the MicroBooNE detector geometry are described as heterogeneous graphs, with energy depositions on each detector plane forming nodes on planar subgraphs. The network utilizes a multihead attention message-passing mechanism to perform background filtering and semantic labeling on these graph nodes, identifying those associated with the primary physics interaction with 98.0% efficiency and labeling them according to particle type with 94.9% efficiency. The network operates directly on detector observables across multiple two-dimensional representations but utilizes a three-dimensional-context-aware mechanism to encourage consistency between these representations. Model inference takes 0.12 s / event on a CPU and 0.005 s / event batched on a GPU. This architecture is designed to be a general-purpose solution for particle reconstruction in neutrino physics, with the potential for deployment across a broad range of detector technologies, and offers a core convolution engine that can be leveraged for a variety of tasks beyond the two described in this paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

ZeoNet: 3D convolutional neural networks for predicting adsorption in nanoporous zeolites

Zeolites are one of the most widely used materials in the chemical industry due to their nanometer-sized pores that can adsorb and react upon molecules selectively. With hundreds of known framework topologies and hundreds of thousands of computationally predicted structures, the ability to rapidly predict zeolite performance allows researchers to prioritize their efforts on the most promising structures for a given application. Although the accuracy of forcefield-based atomistic simulations has advanced significantly in the past two decades, these simulations can be computationally expensive, especially for long-chain, complex molecules. Here, we present ZeoNet, a representation learning framework using convolutional neural networks (ConvNets) and 3D volumetric representations for predicting adsorption in zeolites. ZeoNet was trained on the task of predicting Henry's constants for adsorption, k H , of n-octadecane in more than 330 000 known and predicted zeolite materials. Employing a 3D grid based on the distances to solvent-accessible surfaces, a volumetric representation that can be generated efficiently, the best-performing ZeoNet achieved a correlation coefficient r 2 = 0.977 and a mean-squared error MSE = 3.8 in ln k H , which corresponds to an error of 9.3 kJ mol -1 in adsorption free energy. In comparison, a model based on hand-designed geometric features has values of r 2 = 0.783 and MSE = 35.7. ZeoNet is also relatively efficient and can process ≈8 structures per second on an Nvidia RTX 2080TI GPU, orders of magnitude faster than forcefield-based simulations. A systematic analysis was conducted to investigate how the choice of ConvNet architectures, the linear dimension (L) and spatial resolution (Δd) of the distance grids, batch size, optimizer, and learning rate impact the model performance. We found that ConvNets based on the ResNet architecture offer the best tradeoff between expressiveness and efficiency. The performance for all models reaches a plateau at L = 30–45 Å and depends less sensitively on grid resolution, with a small benefit around Δd = 0.30–0.45 Å. Finally, saliency maps were visualized to identify which regions of the materials contributed the most to model predictions. It was found, interestingly, that the predictions are driven primarily by the accessible pore volume rather than the region occupied by the framework atoms.

36 MATERIALS SCIENCE↗

Robust deep learning framework for constitutive relations modeling

Modeling the full-range deformation behaviors of materials under complex loading and materials conditions is a significant challenge for constitutive relations (CRs) modeling. Here, we propose a general encoder-decoder deep learning framework that can model high-dimensional stress-strain data and complex loading histories with robustness and universal capability. The framework employs an encoder to project high-dimensional input information (e.g., loading history, loading conditions, and materials information) to a lower-dimensional hidden space and a decoder to map the hidden representation to the stress of interest. We evaluated various encoder architectures, including gated recurrent unit (GRU), GRU with attention, temporal convolutional network (TCN), and the Transformer encoder, on two complex stress-strain datasets that were designed to include a wide range of complex loading histories and loading conditions. All architectures achieved excellent test results with an root-mean-square error (RMSE) below 1 MPa. Additionally, we analyzed the capability of the different architectures to make predictions on out-of-domain applications, with an uncertainty estimation based on deep ensembles. The proposed approach provides a robust alternative to empirical/semi-empirical models for CRs modeling, offering the potential for more accurate and efficient materials design and optimization.

36 MATERIALS SCIENCE↗

Discovering Strong Gravitational Lenses in the Dark Energy Survey with Interactive Machine Learning and Crowd-sourced Inspection with Space Warps

We conduct a search for strong gravitational lenses in the Dark Energy Survey (DES) Year 6 imaging data. We implement a pre-trained Vision Transformer (ViT) for our machine learning (ML) architecture and adopt interactive machine learning to construct a training sample with multiple classes to address common types of false positives. Our ML model reduces ∼236 million DES cutout images to 22,564 targets of interest, including ∼85% of previously reported galaxy–galaxy lens candidates discovered in DES. These targets were visually inspected by citizen scientists, who ruled out ∼90% as false positives. Of the remaining 2618 candidates, 149 were expert-classified as “definite” lenses and 516 as “probable” lenses, for a total of 665 systems, with 147 of these candidates being newly identified. Additionally, we trained a second ViT to find double-source plane lens systems, finding at least one double-source system. Our main ViT excels at identifying galaxy–galaxy lenses, consistently assigning high scores to candidates with high expert assessments. The top 800 ViT-scored images include ∼100 of our “definite” lens candidates. This selection is an order of magnitude higher in purity than previous convolutional neural-network-based lens searches and demonstrates the feasibility of applying our methodology for discovering large samples of lenses in future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

Generalized and Mechanistic PV Module Performance Prediction From Computer Vision and Machine Learning on Electroluminescence Images

Electroluminescence (EL) imaging of photovoltiac (PV) modules offers high-speed, high-resolution information about device performance, affording opportunities for greater insight and efficiency in module characterization across manufacturing, research and development, and power plant operations and management. Predicting module electrical properties from EL image features is a critical step toward these applications. In this article, we demonstrate quantification of both generalized and performance mechanism-specific EL image features, using pixel intensity-based and machine learning classification algorithms. From EL image features, we build predictive models for PV module power and series resistance, using time-series current-voltage (I-V) and EL data obtained stepwise on five brands of modules spanning three Si cell types through two accelerated exposures: damp heat (DH) (85°C/85% RH) and thermal cycling (TC) (IEC 61215). Overall, 195 pairs of EL images and I-V characteristics were analyzed, yielding 11700 individual PV cell images. A convolutional neural network was built to classify cells by the severity of busbar corrosion with high accuracy (95%). Generalized power predictive models estimated the maximum power of PV modules from EL images with high confidence and an adjusted-R 2 of 0.88, across all module brands and cell types in extended DH and TC exposures. Mechanistic degradation prediction was demonstrated by quantification of busbar corrosion in EL images of three module brands in DH, and subsequent modeling of series resistance using these mechanism-specific EL image features. For modules exhibiting busbar corrosion, we demonstrated series resistance predictive models with adjusted-R 2 of up to 0.73.

14 SOLAR ENERGY↗

Tokamak edge localized mode onset prediction with deep neural network and pedestal turbulence

Abstract A neural network, BES-ELMnet, predicting a quasi-periodic disruptive eruption of the plasma energy and particles known as edge localized mode (ELM) onset is developed with observed pedestal turbulence from the beam emission spectroscopy system in DIII-D. BES-ELMnet has convolutional and fully-connected layers, taking two-dimensional plasma fluctuations with a temporal window of size 128 µ s and generating a scalar output which can be interpreted as a probability of the upcoming ELM onset. As approximately labeled inter-ELM broadband ( 15 kHz ⩽ f ⩽ 150 kHz ) fluctuations are given to the network, BES-ELMnet learns by itself ELM-related precursors arising before the onsets through supervised learning scheme. BES-ELMnet achieves the gradually increasing ELM onset probabilities between two consecutive ELMs during the inter-ELM phases and can forecast the first ELM onsets which occur after the high confinement mode transition. We further investigate the network generality in terms of the selected frequency band to ensure the use of BES-ELMnet for various operation regimes without changing the trained architecture. Therefore, our novel prediction method will enhance a proactive high confinement mode control of fusion-grade plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗