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Adversarial autoencoder ensemble for fast and probabilistic reconstructions of few-shot photon correlation functions for solid-state quantum emitters

Second-order photon correlation measurements [g (2) (τ) functions] are widely used to classify single-photon emission purity in quantum emitters or to measure the multiexciton quantum yield of emitters that can simultaneously host multiple excitations – such as quantum dots – by evaluating the value of g (2) (τ = 0). Accumulating enough photons to accurately calculate this value is time consuming and could be accelerated by fitting of few-shot photon correlations. Here, we develop an uncertainty-aware, deep adversarial autoencoder ensemble (AAE) that reconstructs noise-free g (2) (τ) functions from noise-dominated, few-shot inputs. The model is trained with simulated g (2) (τ) functions that are facilely generated by Poisson sampling time bins. The AAE reconstructions are performed orders-of-magnitude faster, with reconstruction errors and estimates of g (2) (τ = 0) that are lower in variance and similar in accuracy compared to Maximum likelihood estimation and Levenberg-Marquardt least-squares fitting approaches, for simulated and experimentally measured few-shot g (2) (τ) functions (~100 two-photon events) of InP/ZnS/ZnSe and CdS/CdSe/CdS quantum dots. The deep-ensemble model comprises eight individual autoencoders, allowing for probabilistic reconstructions of noise-free g (2) (τ) functions, and we show that the predicted variance scales inversely with number of shots, with comparable uncertainties to computationally intensive Markov chain Monte Carlo sampling. Furthermore, this work demonstrates the advantage of machine learning models to perform uncertainty-aware, fast, and accurate reconstructions of simple Poisson-distributed photon correlation functions, allowing for on-the-fly reconstructions and accelerated materials characterization of solid-state quantum emitters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Deep nonparametric estimation of intrinsic data structures by chart autoencoders: Generalization error and robustness

Autoencoders have demonstrated remarkable success in learning low-dimensional latent features of high-dimensional data across various applications. Assuming that data are sampled near a low-dimensional manifold, we employ chart autoencoders, which encode data into low-dimensional latent features on a collection of charts, preserving the topology and geometry of the data manifold. Our paper establishes statistical guarantees on the generalization error of chart autoencoders, and we demonstrate their denoising capabilities by considering n noisy training samples, along with their noise-free counterparts, on a d-dimensional manifold. By training autoencoders, we show that chart autoencoders can effectively denoise the input data with normal noise. We prove that, under proper network architectures, chart autoencoders achieve a squared generalization error in the order of n–$\frac{2}{d+2}$log 4 n, which depends on the intrinsic dimension of the manifold and only weakly depends on the ambient dimension and noise level. We further extend our theory on data with noise containing both normal and tangential components, where chart autoencoders still exhibit a denoising effect for the normal component. As a special case, our theory also applies to classical autoencoders, as long as the data manifold has a global parametrization. Furthermore, our results provide a solid theoretical foundation for the effectiveness of autoencoders, which is further validated through several numerical experiments.

97 MATHEMATICS AND COMPUTING↗

Group-equivariant autoencoder for identifying spontaneously broken symmetries

We introduce the group-equivariant autoencoder (GE autoencoder), a deep neural network (DNN) method that locates phase boundaries by determining which symmetries of the Hamiltonian have spontaneously broken at each temperature. We use group theory to deduce which symmetries of the system remain intact in all phases, and then use this information to constrain the parameters of the GE autoencoder such that the encoder learns an order parameter invariant to these “never-broken” symmetries. This procedure produces a dramatic reduction in the number of free parameters such that the GE-autoencoder size is independent of the system size. We include symmetry regularization terms in the loss function of the GE autoencoder so that the learned order parameter is also equivariant to the remaining symmetries of the system. By examining the group representation by which the learned order parameter transforms, we are then able to extract information about the associated spontaneous symmetry breaking. We test the GE autoencoder on the 2D classical ferromagnetic and antiferromagnetic Ising models, finding that the GE autoencoder (1) accurately determines which symmetries have spontaneously broken at each temperature; (2) estimates the critical temperature in the thermodynamic limit with greater accuracy, robustness, and time efficiency than a symmetry-agnostic baseline autoencoder; and (3) detects the presence of an external symmetry-breaking magnetic field with greater sensitivity than the baseline method. Lastly, we describe various key implementation details, including a quadratic-programming-based method for extracting the critical temperature estimate from trained autoencoders and calculations of the DNN initialization and learning rate settings required for fair model comparisons.

42 ENGINEERING↗

Deep convolutional autoencoders as generic feature extractors in seismological applications

The idea of using a deep autoencoder to encode seismic waveform features and then use them in different seismological applications is appealing. In this paper, we designed tests to evaluate this idea of using autoencoders as feature extractors for different seismological applications, such as event discrimination (i.e., earthquake vs. noise waveforms, earthquake vs. explosion waveforms), and phase picking. These tests involve training an autoencoder, either undercomplete or overcomplete, on a large amount of earthquake waveforms, and then using the trained encoder as a feature extractor with subsequent application layers (either a fully connected layer, or a convolutional layer plus a fully connected layer) to make the decision. By comparing the performance of these newly designed models against the baseline models trained from scratch, we conclude that the autoencoder feature extractor approach may only outperform the baseline under certain conditions, such as when the target problems require features that are similar to the autoencoder encoded features, when a relatively small amount of training data is available, and when certain model structures and training strategies are utilized. The model structure that works best in all these tests is an overcomplete autoencoder with a convolutional layer and a fully connected layer to make the estimation.

58 GEOSCIENCES↗

Multiscale graph neural network autoencoders for interpretable scientific machine learning

The goal of this work is to address two limitations in autoencoder-based models: latent space interpretability and compatibility with unstructured meshes. This is accomplished here with the development of a novel graph neural network (GNN) autoencoding architecture with demonstrations on complex fluid flow applications. To address the first goal of interpretability, the GNN autoencoder achieves reduction in the number nodes in the encoding stage through an adaptive graph reduction procedure. Further, this reduction procedure essentially amounts to flowfieldconditioned node sampling and sensor identification, and produces interpretable latent graph representations tailored to the flowfield reconstruction task in the form of so-called masked fields. These masked fields allow the user to (a) visualize where in physical space a given latent graph is active, and (b) interpret the time-evolution of the latent graph connectivity in accordance with the time-evolution of unsteady flow features (e.g. recirculation zones, shear layers) in the domain. To address the goal of unstructured mesh compatibility, the autoencoding architecture utilizes a series of multi-scale message passing (MMP) layers, each of which models information exchange among node neighborhoods at various lengthscales. The MMP layer, which augments standard single-scale message passing with learnable coarsening operations, allows the decoder to more efficiently reconstruct the flowfield from the identified regions in the masked fields. Analysis of latent graphs produced by the autoencoder for various model settings are conducted using unstructured snapshot data sourced from large-eddy simulations in a backward-facing step (BFS) flow configuration with an OpenFOAM-based flow solver at high Reynolds numbers.

97 MATHEMATICS AND COMPUTING↗

Autoencoder-Based Sensor Drift Detection and Mitigation for Resilient Charging Systems

This work presents an autoencoder-based approach for sensor signal reconstruction and drift detection for charging systems. The proposed strategy is implemented within a Simulink-based system framework and evaluated under multiple operating conditions. An autoencoder with 8 neurons in the bottleneck layer is adopted, achieving accurate reconstruction across 10 variables and strong agreement with the physical sensor readings under normal conditions. In the case of a sensor fault, the autoencoder reconstruction remains closer to the expected true value compared to the corrupted measurement. Furthermore, feeding the autoencoder-reconstructed signal value back into the control framework in place of the faulty sensor signal leads to improved power monitoring. These results highlight the potential of autoencoder-based virtual sensing to extend the concept of resiliency to all components of the charging system, including sensors.

Rezende Da Costa Reis Kimpara, Renata [ORNL] (ORCI↗

Identifying Climate Patterns Using Clustering Autoencoder Techniques

Abstract The complexity of growing spatiotemporal resolution of climate simulations produces a variety of climate patterns under different projection scenarios. This paper proposes a new data-driven climate classification workflow via an unsupervised deep learning technique that can dimensionally reduce the vast volume of spatiotemporal numerical climate projection data into a compact representation. We aim to identify distinct zones that capture multiple climate variables as well as their future changes under different climate change scenarios. Our approach leverages convolutional autoencoders combined with k -means clustering (standard autoencoder) and online clustering based on the Sinkhorn–Knopp algorithm (clustering autoencoder) across the conterminous United States (CONUS) to capture unique climate patterns in a data-driven fashion from the Geophysical Fluid Dynamics Laboratory Earth System Model with GOLD component (GFDL-ESM2G). The developed approach compresses 70 years of GFDL-ESM2G simulation at 0.125° spatial resolution across the CONUS under multiple warming scenarios to a lower-dimensional space by a factor of 660 000 and then tested on 150 years of GFDL-ESM2G simulation data. The results show that five climate clusters capture physically reasonable and spatially stable climatological patterns matched to known climate classes defined by human experts. Results also show that using a clustering autoencoder can reduce the computational time for clustering by up to 9.2 times when compared to using a standard autoencoder. Our five unique climate patterns resulting from the deep learning–based clustering of the lower-dimensional space thereby enable us to provide insights on hydrometeorology and its spatial heterogeneity across the conterminous United States immediately without downloading large climate datasets. Significance Statement This paper presents a data-driven climate classification approach using unsupervised deep learning to dimensionally reduce climate model outputs and to identify distinct climate regions for their future changes. Our approach compresses climate information for 70 years of Geophysical Fluid Dynamics Laboratory Earth System Model data across the conterminous United States (CONUS) at 0.125° spatial resolution. The results reveal that five climate clusters capture reasonable and stable climatological patterns matched to known climate patterns. The embedded clustering process in deep learning provides ×9.2 times faster execution than the k -means clustering technique. These results give us insight about climate spatial patterns and heterogeneity of hydrological patterns across the conterminous United States without downloading large climate datasets.

Kurihana, Takuya↗

Dense autoencoders, clustering techniques, and semi-supervised learning for HPGe $γ$-spectra

Classifying high-resolution gamma spectra by their isotopic content is an essential task in nuclear forensics and other applications. Traditional analysis methods are often time-intensive, but machine learning (ML) may help analysts quickly process many spectra. Such methods tend to rely on abundant, well-labeled data for training. Historical gamma data exists in various fields but is not uniformly useful for supervised ML due to inconsistent labeling. Here, to address some of these challenges, we present a method to classify and organize unlabeled data from high-purity germanium detectors using an autoencoding neural network (autoencoder). We trained dense autoencoders to compress gamma data into latent representations that enable efficient data characterization. By clustering the encoded spectra or lower-dimensional mappings of them, we identified and removed portions of over-abundant data categories, resulting in a more balanced dataset and improved autoencoder performance. This encoding and clustering pipeline also enabled the organization of spectra into self-consistent categories. Finally, we found that encoded representations showed potential as inputs for semi-supervised learning of nuclide identification (NID) labels, achieving an average F1 score of 0.85 ± 0.03 when mapping encodings to a set of 65 isotope labels.

Autoencoders↗

Denoising Autoencoder for Reconstructing Sensor Observation Data and Predicting Evapotranspiration: Noisy and Missing Values Repair and Uncertainty Quantification

Abstract Machine learning (ML) methods applied in scientific research often deal with interrelated features in high‐dimensional data. Reducing data noise and redundancy is needed to increase prediction accuracy and efficiency especially when dealing with data from field sensors. We explored an unsupervised learning method, the denoising autoencoder (DAE), to extract the underlying data structure from noisy raw data in the context of predicting hydrologic quantities from multiple field sensors. These sensors have intrinsic instrumental noise and occasional malfunctions that cause missing values. Our DAE neural network reconstructed meteorological sensor data containing noise and missing values to predict evapotranspiration in a mountainous watershed. The DAE reconstructed the sensor variables with a mean coefficient of determination value of 0.77 across 15 dimensions representing individual sensors. It reduced variance and bias uncertainties compared to a classical autoencoder model. The reconstruction quality varied across dimensions depending on their cross‐correlation and alignment with the underlying data structure. Uncertainties arising from the model structure were overall higher than those resulting from data corruption. We attached the DAE structure to a downstream ET‐prediction neural network in three formats and achieved reasonably accurate ET predictions . The use of the DAE notably reduced variance uncertainty in ET prediction. However, excessive variance reduction may be accompanied by an increase in bias due to the intrinsic bias‐variance tradeoff. Our method of evaluating and reducing uncertainties in aggregated data from different sources can be used to improve predictive models, process understanding, and uncertainty quantification for better water resource management. Plain Language Summary We present a machine learning method, namely the denoising autoencoder, which reduces the effects of data noise and missing values typically present in scientific data sets collected through sensor measurements. This method selects the most relevant information from noisy raw data collected by the instruments and fills in missing values. To demonstrate the effectiveness of our method, we applied it to predict evapotranspiration, a hydrologic variable that represents the water moved from the land surface to the atmosphere through a combination of evaporation and plant water use (transpiration). We also used a random sampling technique (the Monte Carlo method) to compare the uncertainty in the predictions when using the raw and noisy data versus the reconstructed data. The denoising process produced more accurate predictions of evapotranspiration with less uncertainty. Improved predictions of evapotranspiration can lead to a better understanding and accounting of water budgets. This ML approach is broadly suitable for a wide variety of applications that involve noisy sensor data with missing values. Key Points We used a denoising autoencoder (DAE) neural network to reduce noise in meteorological and soil sensor observations by on average We used Monte Carlo sampling to estimate the bias and variance of all model outputs, including uncertainty sources from data and the model We attached the DAE component to a downstream neural network to predict ET with the variance reduced by , compared to that without the DAE

denoising autoencoder↗

Anomaly Detection in Liquid Sodium Cold Trap Operation with Multisensory Data Fusion Using Long Short-Term Memory Autoencoder

Sodium-cooled fast reactors (SFR), which use high temperature fluid near ambient pressure as coolant, are one of the most promising types of GEN IV reactors. One of the unique challenges of SFR operation is purification of high temperature liquid sodium with a cold trap to prevent corrosion and obstructing small orifices. We have developed a deep learning long short-term memory (LSTM) autoencoder for continuous monitoring of a cold trap and detection of operational anomaly. Transient data were obtained from the Mechanisms Engineering Test Loop (METL) liquid sodium facility at Argonne National Laboratory. The cold trap purification at METL is monitored with 31 variables, which are sensors measuring fluid temperatures, pressures and flow rates, and controller signals. Loss-of-coolant type anomaly in the cold trap operation was generated by temporarily choking one of the blowers, which resulted in temperature and flow rate spikes. The input layer of the autoencoder consisted of all the variables involved in monitoring the cold trap. The LSTM autoencoder was trained on the data corresponding to cold trap startup and normal operation regime, with the loss function calculated as the mean absolute error (MAE). The loss during training was determined to follow log-normal density distribution. During monitoring, we investigated a performance of the LSTM autoencoder for different loss threshold values, set at a progressively increasing number of standard deviations from the mean. The anomaly signal in the data was gradually attenuated, while preserving the noise of the original time series, so that the signal-to-noise ratio (SNR) averaged across all sensors decreased below unity. Results demonstrate detection of anomalies with sensor-averaged SNR < 1.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

A Blind Convolutional Deep Autoencoder for Spectral Unmixing of Hyperspectral Images Over Waterbodies

Harmful algal blooms have dangerous repercussions for biodiversity, the ecosystem, and public health. Automatic identification based on remote sensing hyperspectral image analysis provides a valuable mechanism for extracting the spectral signatures of harmful algal blooms and their respective percentage in a region of interest. This paper proposes a new model called a non-symmetrical autoencoder for spectral unmixing to perform endmember extraction and fractional abundance estimation. The model is assessed in benchmark datasets, such as Jasper Ridge and Samson. Additionally, a case study of the HSI2 image acquired by NASA over Lake Erie in 2017 is conducted for extracting optical water types. The results using the proposed model for the benchmark datasets improve unmixing performance, as indicated by the spectral angle distance compared to five baseline algorithms. Improved results were obtained for various metrics. In the Samson dataset, the proposed model outperformed other methods for water (0.060) and soil (0.025) endmember extraction. Moreover, the proposed method exhibited superior performance in terms of mean spectral angle distance compared to the other five baseline algorithms. The non-symmetrical autoencoder for the spectral unmixing approach achieved better results for abundance map estimation, with a root mean square error of 0.091 for water and 0.187 for soil, compared to the ground truth. For the Jasper Ridge dataset, the non-symmetrical autoencoder for the spectral unmixing model excelled in the tree (0.039) and road (0.068) endmember extraction and also demonstrated improved results for water abundance maps (0.1121). The proposed model can identify the presence of chlorophyll-a in waterbodies. Chlorophyll-a is an essential indicator of the presence of the different concentrations of macrophytes and cyanobacteria. The non-symmetrical autoencoder for spectral unmixing achieves a value of 0.307 for the spectral angle distance metric compared to a reference ground truth spectral signature of chlorophyll-a. The source code for the proposed model, as implemented in this manuscript, can be found at https://github.com/EstefaniaAlfaro/autoencoder_owt_spectral.git.

hyperspectral imaging↗

Wasserstein normalized autoencoder for anomaly detection

A novel anomaly detection algorithm is presented. The Wasserstein normalized autoencoder (WNAE) is a normalized probabilistic model that minimizes the Wasserstein distance between the learned probability distribution—a Boltzmann distribution where the energy is the reconstruction error of the autoencoder (AE)—and the distribution of the training data. This algorithm has been developed and applied to the identification of semivisible jets—conical sprays of visible standard model (SM) particles and invisible dark matter states—with the CMS experiment at the CERN LHC. Trained on jets of particles from simulated SM processes, the WNAE is shown to learn the probability distribution of the input data in a fully unsupervised fashion, such that it effectively identifies new physics jets as anomalies. The model exhibits stable, convergent training and recovers strong classification performance for a wide range of signals against the selected background process, for which a standard AE fails because of outlier reconstruction. In addition, the model improves upon standard normalized autoencoders while remaining fully agnostic to the signal. The WNAE directly tackles the problem of outlier reconstruction, a common failure mode of autoencoders in anomaly detection tasks.

Hayrapetyan, Aram [Yerevan Phys. Inst.]↗

Deep structural clustering for single-cell RNA-seq data jointly through autoencoder and graph neural network

Abstract Single-cell RNA sequencing (scRNA-seq) permits researchers to study the complex mechanisms of cell heterogeneity and diversity. Unsupervised clustering is of central importance for the analysis of the scRNA-seq data, as it can be used to identify putative cell types. However, due to noise impacts, high dimensionality and pervasive dropout events, clustering analysis of scRNA-seq data remains a computational challenge. Here, we propose a new deep structural clustering method for scRNA-seq data, named scDSC, which integrate the structural information into deep clustering of single cells. The proposed scDSC consists of a Zero-Inflated Negative Binomial (ZINB) model-based autoencoder, a graph neural network (GNN) module and a mutual-supervised module. To learn the data representation from the sparse and zero-inflated scRNA-seq data, we add a ZINB model to the basic autoencoder. The GNN module is introduced to capture the structural information among cells. By joining the ZINB-based autoencoder with the GNN module, the model transfers the data representation learned by autoencoder to the corresponding GNN layer. Furthermore, we adopt a mutual supervised strategy to unify these two different deep neural architectures and to guide the clustering task. Extensive experimental results on six real scRNA-seq datasets demonstrate that scDSC outperforms state-of-the-art methods in terms of clustering accuracy and scalability. Our method scDSC is implemented in Python using the Pytorch machine-learning library, and it is freely available at https://github.com/DHUDBlab/scDSC.

Gan, Yanglan↗

Machine learning of Kondo physics using variational autoencoders and symbolic regression

In this work, we employ variational autoencoders to extract physical insight from a dataset of one-particle Anderson impurity model spectral functions. Autoencoders are trained to find a low-dimensional, latent space representation that faithfully characterizes each element of the training set, as measured by a reconstruction error. Variational autoencoders, a probabilistic generalization of standard autoencoders, further condition the learned latent space to promote highly interpretable features. In our study, we find that the learned latent variables strongly correlate with well known, but nontrivial, parameters that characterize emergent behaviors in the Anderson impurity model. In particular, one latent variable correlates with particle-hole asymmetry, while another is in near one-to-one correspondence with the Kondo temperature, a dynamically generated low-energy scale in the impurity model. Using symbolic regression, we model this variable as a function of the known bare physical input parameters and "rediscover" the nonperturbative formula for the Kondo temperature. The machine learning pipeline we develop suggests a general purpose approach, which opens opportunities to discover new domain knowledge in other physical systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Application of the variational autoencoder to detect the critical points of the anisotropic Ising model

We generalize the previous study on the application of variational autoencoders to the two-dimensional Ising model to a system with anisotropy. Due to the self-duality property of the system, the critical points can be located exactly for the entire range of anisotropic coupling. This presents an excellent test bed for the validity of using a variational autoencoder to characterize an anisotropic classical model. Furthermore, we reproduce the phase diagram for a wide range of anisotropic couplings and temperatures via a variational autoencoder without the explicit construction of an order parameter. Considering that the partition function of ($d$ + 1)-dimensional anisotropic models can be mapped to that of the $d$-dimensional quantum spin models, the present study provides numerical evidence that a variational autoencoder can be applied to analyze quantum systems via the quantum Monte Carlo method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

AEflow (Autoencoder fluid flow compression network) [SWR-22-29]

As the size of turbulent flow simulations continues to grow, in situ data compression is becoming increasingly important for visualization, analysis, and restart checkpointing. For these applications, single-pass compression techniques with low computational and communication overhead are crucial. In this paper we present a deep-learning approach to in situ compression using an autoencoder architecture that is customized for three-dimensional turbulent flows and is well suited for contemporary heterogeneous computing resources. The autoencoder is compared against a recently introduced randomized single-pass singular value decomposition (SVD) for three different canonical turbulent flows: decaying homogeneous isotropic turbulence, a Taylor-Green vortex, and turbulent channel flow. Our proposed fully convolutional autoencoder architecture compresses turbulent flow snapshots by a factor of 64 with a single pass, allows for arbitrarily sized input fields, is cheaper to compute than the randomized single-pass SVD for typical simulation sizes, performs well on unseen flow configurations, and has been made publicly available. The results reported here show that the autoencoder dramatically outperforms a randomized single-pass SVD with similar compression ratio and yields comparable performance to a higher-rank decomposition with an order of magnitude less compression in regard to preserving a number of important statistical quantities such as turbulent kinetic energy, enstrophy, and Reynolds stresses.

King, Ryan↗

Monte Carlo Dropout Uncertainty Quantification of Long Short-Term Memory Autoencoder Anomaly Detection in a Liquid Sodium Cold Trap

Advanced high-temperature fluid reactors, such as sodium-cooled fast reactors (SFRs) and molten salt–cooled reactors (MSCRs), require coolant purification systems to prevent fluid contamination and local freezing that can lead to plugging. Liquid sodium purification can be achieved with a cold trap, where the sodium temperature is reduced to a near-freezing point to precipitate out impurities. Automation of monitoring of the cold trap performance with machine learning algorithms can aid in early detection of incipient anomalies. An efficient approach to loss-of-coolant–type anomaly detection in a cold trap monitored with more than two dozen thermal-hydraulic sensors consists of a long short-term memory (LSTM) autoencoder. This work develops the uncertainty quantification of the LSTM autoencoder performance for cold trap anomaly detection using the Monte Carlo (MC) dropout method. The MC dropout methodology creates a distribution of sister distributions that all slightly differ from each other because of random neurons being turned off for testing. The variances of the sister network distributions are used to make an uncertainty interval. Our analysis shows that the uncertainty in the autoencoder performance is largest near the peak of the anomaly signal. Using the MC dropout method, we investigate the uncertainty in the anomaly detection with missing sensor inputs. This capability allows the reactor operator to evaluate resilience of the anomaly detection system and to make informed decisions about continuity of operation in the event of sensor failure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗