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DOE OSTI2021

Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces

Experiments and theory are needed to decode the exact structure and distribution of components of a passivation layer formed at the anode surface of Li metal batteries, known as the Solid Electrolyte Interphase (SEI). Due to the inherent dynamic behavior as well as the lithium reactivity, the SEI structure and its growth mechanisms are still unclear. This study uses molecular simulation and computational chemistry tools to investigate the initial nucleation and growth dynamics of LiOH and Li2O that provide us with thermodynamics and structural information about the nucleating clusters of each species. Following the most favorable pathways for the addition of each of the components to a given nascent SEI cluster reveals their preferential nucleation mechanisms and illustrates different degrees of crystallinity and electron density distribution that are useful to understand ionic transport through SEI blocks.

25 ENERGY STORAGE↗

DOE OSTI2022

Transience of the Retinal Output Is Determined by a Great Variety of Circuit Elements

Retinal ganglion cells (RGCs) encrypt stimulus features of the visual scene in action potentials and convey them toward higher visual centers in the brain. Although there are many visual features to encode, our recent understanding is that the ~46 different functional subtypes of RGCs in the retina share this task. In this scheme, each RGC subtype establishes a separate, parallel signaling route for a specific visual feature (e.g., contrast, the direction of motion, luminosity), through which information is conveyed. The efficiency of encoding depends on several factors, including signal strength, adaptational levels, and the actual efficacy of the underlying retinal microcircuits. Upon collecting inputs across their respective receptive field, RGCs perform further analysis (e.g., summation, subtraction, weighting) before they generate the final output spike train, which itself is characterized by multiple different features, such as the number of spikes, the inter-spike intervals, response delay, and the rundown time (transience) of the response. These specific kinetic features are essential for target postsynaptic neurons in the brain in order to effectively decode and interpret signals, thereby forming visual perception. We review recent knowledge regarding circuit elements of the mammalian retina that participate in shaping RGC response transience for optimal visual signaling.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

A Preferences Corpus and Annotation Scheme for Human-Guided Alignment of Time-Series GPTs

The process of time-series forecasting such as predicting trajectories of silicon content in blast furnaces is a difficult task. Most time-series approaches today focus on scalar-type MSE loss optimization. This optimization approach, while widely common, could benefit from the use of human expert or process-level preferences. In this paper, we introduce a novel alignment and fine-tuning approach that involves learning from a corpus of preferred and dis-preferred time-series prediction trajectories. Our contributions include (1) a preference annotation pipeline for time-series forecasts, (2) the application of Score-based Preference Optimization (SPO) to train decoder-only transformers from preferences, and (3) results showing improvements in forecast quality. The approach is validated on both proprietary blast furnace data and the UCI Appliances Energy dataset. The proposed preference corpus and training strategy offer a new option for fine-tuning sequence models in industrial settings.

DPO↗

DOE OSTI2024

An Assessment of Receiver Algorithms for Distributed Massive MIMO Systems: Investigating Design Solutions and Performance

This study investigates receiver design solutions for distributed Massive Multiple Input Multiple Output (D-m MIMO) systems, taking into account parameters such as number of access points as well as concerns related to channel estimates that use single-carrier frequency-domain equalization (SC-FDE). A significant contribution of this research is the integration of Low-Density Parity-Check (LDPC) codes to simplify coding complexity and enhance communication efficiency. The research examines different receiver designs, such as spatial antenna correlation and sophisticated channel estimation methods. The authors propose integrating LDPC codes into the receiver architecture to simplify computations and enhance error correction and decoding. Moreover, the paper examines performance evaluation measures and approaches, highlighting the trade-offs among complexity, spectral efficiency, and error performance. The comparative analysis indicates the benefits, in terms of performance, of incorporating LDPC codes and improving system throughput and dependability. We examine four distinct receiver algorithms: zero-forcing (ZF), minimum mean square error (MMSE), maximum ratio combining (MRC), and equal gain combining (EGC). The study shows that MRC and EGC receivers work well in D-m MIMO because they make the receiver system less computationally demanding.

Gashtasbi, Ali↗

DOE OSTI2024

Privacy-Preserving Real-Time Action Detection in Intelligent Vehicles Using Federated Learning-Based Temporal Recurrent Network

This study introduces a privacy-preserving approach for the real-time action detection in intelligent vehicles using a federated learning (FL)-based temporal recurrent network (TRN). This approach enables edge devices to independently train models, enhancing data privacy and scalability by eliminating central data consolidation. Our FL-based TRN effectively captures temporal dependencies, anticipating future actions with high precision. Extensive testing on the Honda HDD and TVSeries datasets demonstrated robust performance in centralized and decentralized settings, with competitive mean average precision (mAP) scores. The experimental results highlighted that our FL-based TRN achieved an mAP of 40.0% in decentralized settings, closely matching the 40.1% in centralized configurations. Notably, the model excelled in detecting complex driving maneuvers, with mAPs of 80.7% for intersection passing and 78.1% for right turns. These outcomes affirm the model’s accuracy in action localization and identification. The system showed significant scalability and adaptability, maintaining robust performance across increased client device counts. The integration of a temporal decoder enabled predictions of future actions up to 2 s ahead, enhancing the responsiveness. Our research advances intelligent vehicle technology, promoting safety and efficiency while maintaining strict privacy standards.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Latent-Space Dynamics for Prediction and Fault Detection in Geothermal Power Plant Operations

This paper presents a latent-space dynamic neural network (LSDNN) model for the multi-step-ahead prediction and fault detection of a geothermal power plant’s operation. The model was trained to learn the dynamics of the power generation process from multivariate time-series data and the effects of exogenous variables, such as control adjustment and ambient temperature. In the LSDNN model, an encoder–decoder architecture was designed to capture cross-correlation among different measured variables. In addition, a latent space dynamic structure was proposed to propagate the dynamics in the latent space to enable prediction. The prediction power of the LSDNN was utilized for monitoring a geothermal power plant and detecting abnormal events. The model was integrated with principal component analysis (PCA)-based process monitoring techniques to develop a fault-detection procedure. The performance of the proposed LSDNN model and fault detection approach was demonstrated using field data collected from a geothermal power plant.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Hardware-Based Emulator with Deep Learning Model for Building Energy Control and Prediction Based on Occupancy Sensors’ Data

Heating, ventilation, and air conditioning (HVAC) is the largest source of residential energy consumption. Occupancy sensors’ data can be used for HVAC control since it indicates the number of people in the building. HVAC and sensors form a typical cyber-physical system (CPS). In this paper, we aim to build a hardware-based emulation platform to study the occupancy data’s features, which can be further extracted by using machine learning models. In particular, we propose two hardware-based emulators to investigate the use of wired/wireless communication interfaces for occupancy sensor-based building CPS control, and the use of deep learning to predict the building energy consumption with the sensor data. We hypothesize is that the building energy consumption may be predicted by using the occupancy data collected by the sensors, and question what type of prediction model should be used to accurately predict the energy load. Another hypothesis is that an in-lab hardware/software platform could be built to emulate the occupancy sensing process. The machine learning algorithms can then be used to analyze the energy load based on the sensing data. To test the emulator, the occupancy data from the sensors is used to predict energy consumption. The synchronization scheme between sensors and the HVAC server will be discussed. We have built two hardware/software emulation platforms to investigate the sensor/HVAC integration strategies, and used an enhanced deep learning model—which has sequence-to-sequence long short-term memory (Seq2Seq LSTM)—with an attention model to predict the building energy consumption with the preservation of the intrinsic patterns. Because the long-range temporal dependencies are captured, the Seq2Seq models may provide a higher accuracy by using LSTM architectures with encoder and decoder. Meanwhile, LSTMs can capture the temporal and spatial patterns of time series data. The attention model can highlight the most relevant input information in the energy prediction by allocating the attention weights. The communication overhead between the sensors and the HVAC control server can also be alleviated via the attention mechanism, which can automatically ignore the irrelevant information and amplify the relevant information during CNN training. Our experiments and performance analysis show that, compared with the traditional LSTM neural network, the performance of the proposed method has a 30% higher prediction accuracy.

Ye, Zhijing↗

DOE OSTI2022

A Comparison of Infectious Disease Forecasting Methods across Locations, Diseases, and Time

Accurate infectious disease forecasting can inform efforts to prevent outbreaks and mitigate adverse impacts. This study compares the performance of statistical, machine learning (ML), and deep learning (DL) approaches in forecasting infectious disease incidences across different countries and time intervals. We forecasted three diverse diseases: campylobacteriosis, typhoid, and Q-fever, using a wide variety of features (n = 46) from public datasets, e.g., landscape, climate, and socioeconomic factors. We compared autoregressive statistical models to two tree-based ML models (extreme gradient boosted trees [XGB] and random forest [RF]) and two DL models (multi-layer perceptron and encoder–decoder model). The disease models were trained on data from seven different countries at the region-level between 2009–2017. Forecasting performance of all models was assessed using mean absolute error, root mean square error, and Poisson deviance across Australia, Israel, and the United States for the months of January through August of 2018. The overall model results were compared across diseases as well as various data splits, including country, regions with highest and lowest cases, and the forecasted months out (i.e., nowcasting, short-term, and long-term forecasting). Overall, the XGB models performed the best for all diseases and, in general, tree-based ML models performed the best when looking at data splits. There were a few instances where the statistical or DL models had minutely smaller error metrics for specific subsets of typhoid, which is a disease with very low case counts. Feature importance per disease was measured by using four tree-based ML models (i.e., XGB and RF with and without region name as a feature). The most important feature groups included previous case counts, region name, population counts and density, mortality causes of neonatal to under 5 years of age, sanitation factors, and elevation. This study demonstrates the power of ML approaches to incorporate a wide range of factors to forecast various diseases, regardless of location, more accurately than traditional statistical approaches.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Multi-Level Information Storage Using Engineered Electromechanical Resonances of Piezoelectric Wafers: A Concept Piezoelectric Quick Response (PQR) Code

A piezoelectric-based method for information storage is presented. It involves engineering the polarization profiles of multiple piezoelectric wafers to enhance/suppress specific electromechanical resonances. These enhanced/suppressed resonances can be used to represent multiple frequency-dependent bits, thus enabling multi-level information storage. This multi-level information storage is demonstrated by achieving three information states for a ternary encoding. Using the three information states, we present an approach to encode and decode information from a 2-by-3 array of piezoelectric wafers that we refer to as a concept Piezoelectric Quick Response (PQR) code. The scaling relation between the number of wafers used and the cumulative number of information states that can be achieved with the proposed methodology is briefly discussed. Potential applications of this methodology include tamper-evident devices, embedded product tags in manufacturing/inventory tracking, and additional layers of security with existing information storage technologies.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Quantum Key Distribution for Critical Infrastructures: Towards Cyber-Physical Security for Hydropower and Dams

Hydropower facilities are often remotely monitored or controlled from a centralized remote control room. Additionally, major component manufacturers monitor the performance of installed components, increasingly via public communication infrastructures. While these communications enable efficiencies and increased reliability, they also expand the cyber-attack surface. Communications may use the internet to remote control a facility’s control systems, or it may involve sending control commands over a network from a control room to a machine. The content could be encrypted and decrypted using a public key to protect the communicated information. These cryptographic encoding and decoding schemes become vulnerable as more advances are made in computer technologies, such as quantum computing. In contrast, quantum key distribution (QKD) and other quantum cryptographic protocols are not based upon a computational problem, and offer an alternative to symmetric cryptography in some scenarios. Although the underlying mechanism of quantum cryptogrpahic protocols such as QKD ensure that any attempt by an adversary to observe the quantum part of the protocol will result in a detectable signature as an increased error rate, potentially even preventing key generation, it serves as a warning for further investigation. In QKD, when the error rate is low enough and enough photons have been detected, a shared private key can be generated known only to the sender and receiver. We describe how this novel technology and its several modalities could benefit the critical infrastructures of dams or hydropower facilities. The presented discussions may be viewed as a precursor to a quantum cybersecurity roadmap for the identification of relevant threats and mitigation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Data Quality Monitoring for the Hadron Calorimeters Using Transfer Learning for Anomaly Detection

The proliferation of sensors brings an immense volume of spatio-temporal (ST) data in many domains, including monitoring, diagnostics, and prognostics applications. Data curation is a time-consuming process for a large volume of data, making it challenging and expensive to deploy data analytics platforms in new environments. Transfer learning (TL) mechanisms promise to mitigate data sparsity and model complexity by utilizing pre-trained models for a new task. Despite the triumph of TL in fields like computer vision and natural language processing, efforts on complex ST models for anomaly detection (AD) applications are limited. In this study, we present the potential of TL within the context of high-dimensional ST AD with a hybrid autoencoder architecture, incorporating convolutional, graph, and recurrent neural networks. Motivated by the need for improved model accuracy and robustness, particularly in scenarios with limited training data on systems with thousands of sensors, this research investigates the transferability of models trained on different sections of the Hadron Calorimeter of the Compact Muon Solenoid experiment at CERN. The key contributions of the study include exploring TL’s potential and limitations within the context of encoder and decoder networks, revealing insights into model initialization and training configurations that enhance performance while substantially reducing trainable parameters and mitigating data contamination effects.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

On Neural Architectures for Astronomical Time-series Classification with Application to Variable Stars

Despite the utility of neural networks (NNs) for astronomical time-series classification, the proliferation of learning architectures applied to diverse data sets has thus far hampered a direct intercomparison of different approaches. Here we perform the first comprehensive study of variants of NN-based learning and inference for astronomical time series, aiming to provide the community with an overview on relative performance and, hopefully, a set of best-in-class choices for practical implementations. In both supervised and self-supervised contexts, we study the effects of different time-series-compatible layer choices, namely the dilated temporal convolutional neural network (dTCNs), long-short term memory NNs, gated recurrent units and temporal convolutional NNs (tCNNs). Additionally, we also study the efficacy and performance of encoder-decoder (i.e., autoencoder) networks compared to direct classification networks, different pathways to include auxiliary (non-time-series) metadata, and different approaches to incorporate multi-passband data (i.e., multiple time series per source). Performance—applied to a sample of 17,604 variable stars (VSs) from the MAssive Compact Halo Objects (MACHO) survey across 10 imbalanced classes—is measured in training convergence time, classification accuracy, reconstruction error, and generated latent variables. We find that networks with recurrent NNs generally outperform dTCNs and, in many scenarios, yield to similar accuracy as tCNNs. In learning time and memory requirements, convolution-based layers perform better. We conclude by discussing the advantages and limitations of deep architectures for VS classification, with a particular eye toward next-generation surveys such as the Legacy Survey of Space and Time, the Roman Space Telescope, and Zwicky Transient Facility.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Unsupervised Machine Learning for Exploratory Data Analysis of Exoplanet Transmission Spectra

Abstract Transit spectroscopy is a powerful tool for decoding the chemical compositions of the atmospheres of extrasolar planets. In this paper, we focus on unsupervised techniques for analyzing spectral data from transiting exoplanets. After cleaning and validating the data, we demonstrate methods for: (i) initial exploratory data analysis, based on summary statistics (estimates of location and variability); (ii) exploring and quantifying the existing correlations in the data; (iii) preprocessing and linearly transforming the data to its principal components; (iv) dimensionality reduction and manifold learning; (v) clustering and anomaly detection; and (vi) visualization and interpretation of the data. To illustrate the proposed unsupervised methodology, we use a well-known public benchmark data set of synthetic transit spectra. We show that there is a high degree of correlation in the spectral data, which calls for appropriate low-dimensional representations. We explore a number of different techniques for such dimensionality reduction and identify several suitable options in terms of summary statistics, principal components, etc. We uncover interesting structures in the principal component basis, namely well-defined branches corresponding to different chemical regimes of the underlying atmospheres. We demonstrate that those branches can be successfully recovered with a K-means clustering algorithm in a fully unsupervised fashion. We advocate for lower-dimensional representations of the spectroscopic data in terms of the main principal components, in order to reveal the existing structure in the data and quickly characterize the chemical class of a planet.

Matchev, Konstantin T. (ORCID:0000000341829096)↗

DOE OSTI2024

Unsupervised physics-informed disentanglement of multimodal data

Here, we introduce physics-informed multimodal autoencoders (PIMA) - a variational inference framework for discovering shared information in multimodal datasets. Individual modalities are embedded into a shared latent space and fused through a product-of-experts formulation, enabling a Gaussian mixture prior to identify shared features. Sampling from clusters allows cross-modal generative modeling, with a mixture-of-experts decoder that imposes inductive biases from prior scientific knowledge and thereby imparts structured disentanglement of the latent space. This approach enables cross-modal inference and the discovery of features in high-dimensional heterogeneous datasets. Consequently, this approach provides a means to discover fingerprints in multimodal scientific datasets and to avoid traditional bottlenecks related to high-fidelity measurement and characterization of scientific datasets.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Bayesian chain graph models to characterize microbe-environment dynamics

Microbiome data require statistical models that can simultaneously decode microbes' reaction to the environment and interactions among microbes. While a multiresponse linear regression model seems like a straight-forward solution, we argue that treating it as a graphical model is problematic given that the regression coefficient matrix does not encode the conditional dependence structure between response and predictor nodes. This observation is especially important in biological settings when we have prior knowledge on the edges from specific experimental interventions that can only be properly encoded under a conditional dependence model. Here, we propose a chain graph model with two sets of nodes (predictors and responses) whose solution yields a graph with edges that indeed represent conditional dependence, thus agreeing with the experimenter's intuition on the average behavior of nodes under treatment. The solution to our model is sparse via the Bayesian linear regression (LASSO). In addition, we propose an adaptive extension so that different shrinkages can be applied to different edges to incorporate edge-specific prior knowledge. Our model is computationally inexpensive through an efficient Gibbs sampling algorithm and can account for binary, counting, and compositional responses via an appropriate hierarchical structure. We test the performance of our model in a variety of simulated datasets, thereby showing superior performance to state-of-the-art approaches. We further apply our model to human gut and soil microbial compositional datasets, and we highlight that CG-LASSO can estimate biologically meaningful network structures in the data.

compositional data↗

DOE OSTI2023

Eco-PiNN: A Physics-informed Neural Network for Eco-toll Estimation

The eco-toll estimation problem quantifies the expected environmental cost (e.g., energy consumption, exhaust emissions) for a vehicle to travel along a path. This problem is important for societal applications such as eco-routing, which aims to find paths with the lowest exhaust emissions or energy need. The challenges of this problem are threefold: (1) the dependence of a vehicle's eco-toll on its physical parameters; (2) the lack of access to data with eco-toll information; and (3) the influence of contextual information (i.e. the connections of adjacent segments in the path) on the eco-toll of road segments. Prior work on eco-toll estimation has mostly relied on pure data-driven approaches and has high estimation errors given the limited training data. To address these limitations, we propose a novel Eco-toll estimation Physics-informed Neural Network framework (Eco-PiNN) using three novel ideas, namely, (1) a physics-informed decoder that integrates the physical laws governing vehicle dynamics into the network, (2) an attention-based contextual information encoder, and (3) a physics-informed regularization to reduce overfitting. Experiments on real-world heavy-duty truck data show that the proposed method can greatly improve the accuracy of eco-toll estimation compared with state-of-the-art methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Diffusion Codes: Self-Correction from Small(er)-Set Expansion with Tunable Non-locality

Optimal constructions of classical LDPC codes can be obtained by choosing the Tanner graph uniformly at random among biregular graphs. We introduce a class of codes that we call ``diffusion codes'', defined by placing each edge connecting bits and checks on some graph, and acting on that graph with a random SWAP network. By tuning the depth of the SWAP network, we can tune a tradeoff between the amount of randomness -- and hence the optimality of code parameters -- and locality with respect to the underlying graph. For diffusion codes defined on the cycle graph, if the SWAP network has depth $\sim Tn$ with $T> n^{2β}$ for arbitrary $β>0$, then we prove that almost surely the Tanner graph is a lossless ``smaller set'' vertex expander for small sets up size $δ\sim \sqrt T \sim n^β$, with bounded bit and check degree. At the same time, the geometric size of the largest stabilizer is bounded by $\sqrt T$ in graph distance. We argue, based on physical intuition, that this result should hold more generally on arbitrary graphs. By taking hypergraph products of these classical codes we obtain quantum LDPC codes defined on the torus with smaller-set boundary and co-boundary expansion and the same expansion/locality tradeoffs as for the classical codes. These codes are self-correcting and admit single-shot decoding, while having the geometric size of the stabilizer growing as an arbitrarily small power law. Our proof technique establishes mixing of a random SWAP network on small subsystems at times scaling with only the subsystem size, which may be of independent interest.

Combinatorics (math.CO)↗

DOE OSTI2023

Particle inertial effects on radar Doppler spectra simulation

Abstract. Radar Doppler spectra observations provide a wealth of information about cloud and precipitation microphysics and dynamics. The interpretation of these measurements depends on our ability to simulate these observations accurately using a forward model. The effect of small-scale turbulence on the radar Doppler spectra shape has been traditionally treated by implementing the convolution process on the hydrometeor reflectivity spectrum and environmental turbulence. This approach assumes that all the particles in the radar sampling volume respond the same to turbulent-scale velocity fluctuations and neglects the particle inertial effect. Here, we investigate the inertial effects of liquid-phase particles on the forward modeled radar Doppler spectra. A physics-based simulation (PBS) is developed to demonstrate that big droplets, with large inertia, are unable to follow the rapid change of the velocity field in a turbulent environment. These findings are incorporated into a new radar Doppler spectra simulator. Comparison between the traditional and newly formulated radar Doppler spectra simulators indicates that the conventional simulator leads to an unrealistic broadening of the spectrum, especially in a strong turbulent environment. This study provides clear evidence to illustrate the droplet inertial effect on radar Doppler spectrum and develops a physics-based simulator framework to accurately emulate the Doppler spectrum for a given droplet size distribution (DSD) in a turbulence field. The proposed simulator has various potential applications for the cloud and precipitation studies, and it provides a valuable tool to decode the cloud microphysical and dynamical properties from Doppler radar observation.

54 ENVIRONMENTAL SCIENCES↗