Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach
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Computer Science↗
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Statistically-informed deep learning for gravitational wave parameter estimation
We introduce deep learning models to estimate the masses of the binary components of black hole mergers, $(m_1,m_2)$, and three astrophysical properties of the post-merger compact remnant, namely, the final spin, $a_\mathrm f$, and the frequency and damping time of the ringdown oscillations of the fundamental $\ell = m = 2$ bar mode, $(\omega_\mathrm R, \omega_\mathrm I)$. Our neural networks combine a modified WaveNet architecture with contrastive learning and normalizing flow. We validate these models against a Gaussian conjugate prior family whose posterior distribution is described by a closed analytical expression. Upon confirming that our models produce statistically consistent results, we used them to estimate the astrophysical parameters $(m_1,m_2, a_\mathrm f, \omega_\mathrm R, \omega_\mathrm I)$ of five binary black holes: GW150914, GW170104, GW170814, GW190521 and GW190630. We use PyCBC Inference to directly compare traditional Bayesian methodologies for parameter estimation with our deep learning based posterior distributions. Our results show that our neural network models predict posterior distributions that encode physical correlations, and that our data-driven median results and 90% confidence intervals are similar to those produced with gravitational wave Bayesian analyses. This methodology requires a single V100 NVIDIA GPU to produce median values and posterior distributions within two milliseconds for each event. Furthermore, this neural network, and a tutorial for its use, are available at the Data and Learning Hub for Science.
79 ASTRONOMY AND ASTROPHYSICS↗
Data-driven Stellar Models
We developed a data-driven model to map stellar parameters ( T eff , log g , and [Fe/H]) accurately and precisely to broadband stellar photometry. This model must, and does, simultaneously constrain the passband-specific dust reddening vector in the Milky Way, R. The model uses a neural network to learn the (de-reddened) absolute magnitude in one band and colors across many bands, given stellar parameters from spectroscopic surveys and parallax constraints from Gaia. To demonstrate the effectiveness of this approach, we train our model on a data set with spectroscopic parameters from LAMOST, APOGEE, and GALAH, Gaia parallaxes, and optical and near-infrared photometry from Gaia, Pan-STARRS 1, Two Micron All Sky Survey and Wide-field Infrared Survey Explorer. Testing the model on these data sets leads to an excellent fit and a precise—and by construction—accurate prediction of the color–magnitude diagrams in many bands. This flexible approach rigorously links spectroscopic and photometric surveys, and also results in an improved, T eff -dependent R. As such, it provides a simple and accurate method for predicting photometry in stellar evolutionary models. Our model will form a basis to infer stellar properties, distances, and dust extinction from photometric data, which should be of great use in 3D mapping of the Milky Way. Our trained model can be obtained at doi:10.5281/zenodo.3902382.
79 ASTRONOMY AND ASTROPHYSICS↗
Machine Learning Approach to Modeling of Neutral Particles Transport in Plasma
A propagator‐based approach is investigated for Monte‐Carlo (MC) modeling of neutral particle transport in fusion boundary plasmas. The propagator is based on a Green's function for the neutral kinetic equation, which depends on the plasma profiles. A neural network (NN)‐based model for the propagator provides a fast and accurate solution for the neutral distribution function in plasma. Preliminary results from a small 1D test problem look encouraging. The proposed approach, a propagator‐based NN model for neutral transport in plasma, has potential for generalization to higher dimensions and efficient coupling with plasma models.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Chapter 14: Machine Learning of Combustion LES Models from Reacting Direct Numerical Simulation
In this chapter we demonstrate how supervised deep learning techniques can be used to construct models for the filtered progress variable source term necessary for large eddy simulation (LES). The source data for the model is a direct numerical simulation (DNS) of a reacting flow in a low swirl burner configuration. Filtered quantities taken from the DNS data are used to train a deep neural network (DNN)-based model. An efficient data sampling strategy was devised to ensure that a uniform representation of all the states observed in the filtered DNS data are equally present in the training dataset. A-priori testing of the DNN-based model highlights the representative power of DNN to accurately reproduce the filtered reaction progress variable source term over a range of scales and various flame regimes as seen in an industrial burner.
combustion LES models↗
Accelerating massively parallel hemodynamic models of coarctation of the aorta using neural networks
Comorbidities such as anemia or hypertension and physiological factors related to exertion can influence a patient’s hemodynamics and increase the severity of many cardiovascular diseases. Observing and quantifying associations between these factors and hemodynamics can be difficult due to the multitude of co-existing conditions and blood flow parameters in real patient data. Machine learning-driven, physics-based simulations provide a means to understand how potentially correlated conditions may affect a particular patient. Here, we use a combination of machine learning and massively parallel computing to predict the effects of physiological factors on hemodynamics in patients with coarctation of the aorta. We first validated blood flow simulations against in vitro measurements in 3D-printed phantoms representing the patient’s vasculature. We then investigated the effects of varying the degree of stenosis, blood flow rate, and viscosity on two diagnostic metrics – pressure gradient across the stenosis (ΔP) and wall shear stress (WSS) - by performing the largest simulation study to date of coarctation of the aorta (over 70 million compute hours). Using machine learning models trained on data from the simulations and validated on two independent datasets, we developed a framework to identify the minimal training set required to build a predictive model on a per-patient basis. We then used this model to accurately predict ΔP (mean absolute error within 1.18 mmHg) and WSS (mean absolute error within 0.99 Pa) for patients with this disease.
59 BASIC BIOLOGICAL SCIENCES↗
Vehicular Re-Identification from Uncontrolled Multiple Views
Vehicle re-identification (re-ID) across disparate sensing modalities remains a fundamental challenge for transportation research. In this work, we introduce a deep multi-view vehicle re-ID framework that leverages Siamese networks to compare pairs of vehicle images and produce matching scores, enabling robust association across drastically different viewpoints such as those from UAVs, surveillance cameras, and ground sensors. The model exploits convolutional neural networks to learn features that remain discriminative under changes in angle, distance, and illumination, supporting more generalizable re-ID performance. As part of this effort, we also developed an automated pipeline to synchronize roadside and UAV video streams, producing a multi-perspective dataset that complements preexisting real collections and a synthetic dataset generated in this study. Together, these contributions advance the capability to re-identify vehicles across wide viewing baselines; establish a foundation for scalable, reproducible research in vehicle re-ID; and open pathways for future applications, such as inferring routine behaviors, movement patterns, and daily habits of the individual associated with the vehicle.
convolutional neural networks↗
Rotational Equivariance for Object Classification Using xView
With the recent addition of large, curated and labeled data sets to the remote sensing discipline, deep learning models have largely surpassed the performance of classical techniques. These deep models, typically Convolutional Neural Networks, are invariant to translation through the use of successive convolution layers which are themselves equivariant to translation. Further, the combination of multiple convolution and pooling layers means that in practice, the model is also approximately invariant to translation. However, until recently these models could only approach rotational invariance through data augmentation. Here we propose using a new model formulation which achieves rotational equaivariance without data augmentation for overhead imagery classification. We utilize the popular xView data set to compare the rotational equivariance formalization against a regular CNN and CNN with rotational data augmentation for the task of image classification.
Bynum, Lucius EJ↗
Estimating Watershed Subsurface Permeability From Stream Discharge Data Using Deep Neural Networks
Subsurface permeability is a key parameter in watershed models that controls the contribution from the subsurface flow to stream flows. Since the permeability is difficult and expensive to measure directly at the spatial extent and resolution required by fully distributed watershed models, estimation through inverse modeling has had a long history in subsurface hydrology. The wide availability of stream surface flow data, compared to groundwater monitoring data, provides a new data source to infer soil and geologic properties using integrated surface and subsurface hydrologic models. As most of the existing methods have shown difficulty in dealing with highly nonlinear inverse problems, we explore the use of deep neural networks for inversion owing to their successes in mapping complex, highly nonlinear relationships. We train various deep neural network (DNN) models with different architectures to predict subsurface permeability from stream discharge hydrograph at the watershed outlet. The training data are obtained from ensemble simulations of hydrographs corresponding to an permeability ensemble using a fully-distributed, integrated surface-subsurface hydrologic model. The trained model is then applied to estimate the permeability of the real watershed using its observed hydrograph at the outlet. Our study demonstrates that the permeabilities of the soil and geologic facies that make significant contributions to the outlet discharge can be more accurately estimated from the discharge data. Their estimations are also more robust with observation errors. Compared to the traditional ensemble smoother method, DNNs show stronger performance in capturing the nonlinear relationship between permeability and stream hydrograph to accurately estimate permeability. Our study sheds new light on the value of the emerging deep learning methods in assisting integrated watershed modeling by improving parameter estimation, which will eventually reduce the uncertainty in predictive watershed models.
54 ENVIRONMENTAL SCIENCES↗
Surrogate-driven Variance-based Sensitivity Analysis of Thermal Storage Tanks in Integrated Energy Systems
Sensitivity analysis and uncertainty quantification are essential steps for enhancing the accuracy of computational models by identifying and mitigating uncertainties. This study focuses on these steps for the Thermal Energy Delivery System at Idaho National Laboratory, specifically targeting the thermocline tank. Using a Modelica/Dymola simulation model, the study perturbed various design parameters and boundary conditions, including shape factor, porosity, outlet temperature, inlet mass flow rate, and system pressure, to predict and quantify uncertainty in the tank’s ax- ial temperature. A dataset of over 1,000 simulations was generated, and surrogate models were developed using the pyMAISE (Michigan Artificial Intelligence Standard Environment) library, which is an Automatic Machine Learning library for nuclear engineering applications. The optimal model, a feedforward neural network with two hidden layers, achieved an R2 score above 0.99 and a mean absolute error below 1 Kelvin. Sensitivity analyses using Sobol indices and Fourier amplitude sensitivity testing methods on this surrogate model revealed that the inlet mass flow rate at initial timestamps and porosity significantly impacts predicted temperatures across all sensors and time steps.
22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
Phase Diagrams of Alloys and Their Hydrides via On-Lattice Graph Neural Networks and Limited Training Data
Efficient prediction of sampling-intensive thermodynamic properties is needed to evaluate material performance and permit high-throughput materials modeling for a diverse array of technology applications. To alleviate the prohibitive computational expense of high-throughput configurational sampling with density functional theory (DFT), surrogate modeling strategies like cluster expansion are many orders of magnitude more efficient but can be difficult to construct in systems with high compositional complexity. We therefore employ minimal-complexity graph neural network models that accurately predict and can even extrapolate to out-of-train distribution formation energies of DFT-relaxed structures from an ideal (unrelaxed) crystallographic representation. This enables the large-scale sampling necessary for various thermodynamic property predictions that may otherwise be intractable and can be achieved with small training data sets. Two exemplars, optimizing the thermodynamic stability of low-density high-entropy alloys and modulating the plateau pressure of hydrogen in metal alloys, demonstrate the power of this approach, which can be extended to a variety of materials discovery and modeling problems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NeuroCoreX: An Open-Source FPGA-Based Spiking Neural Network Emulator with On-Chip Learning
Spiking Neural Networks (SNNs) are computational models inspired by the event-driven communication and connectivity patterns of biological neural circuits. They enable high energy efficiency and natural support for diverse architectures ranging from layered networks to small-world and graphstructured topologies. In this work, we introduce NeuroCoreX, an open-source, FPGA-based spiking neural network emulator that provides real-time, on-chip learning and flexible network organization. NeuroCoreX supports both feedforward sensory inputs streamed directly from sensors or PCs via UART and recurrent on-chip connectivity, enabling simultaneous processing and learning from external stimuli and internal network dynamics-capabilities rarely available in existing FPGA SNN platforms. The system implements a Leaky Integrate-and-Fire (LIF) neuron model with current-based synapses and supports pair-based STDP learning on both feedforward and recurrent synapses. A lightweight Python interface enables interactive configuration, live monitoring, weight read-back, and experiment control. Importantly, NeuroCoreX is tightly integrated with the SuperNeuroMAT simulator, allowing SNN models to be transferred seamlessly from software to hardware for hardware-in-the-loop development. By combining real-time plasticity, flexible connectivity, and an open-source VHDL implementation, NeuroCoreX provides an extensible and accessible platform for neuromorphic research, algorithm-hardware co-design, and energy-efficient edge intelligence.
Gautam, Ashish [ORNL]↗
Learning continuous scattering length density profiles from neutron reflectivities using convolutional neural networks
Interpreting neutron reflectivity (NR) data using ad hoc multi-layer models and physics-based models provides information about spatially resolved neutron scattering length density (NSLD) profiles. Recent improvements in data acquisition systems have allowed acquiring thousands of NR curves in a couple of hours, which has led to a need for automated data analysis tools to interpret NR measurements in real-time. Here, we present a machine learning analysis workflow that uses a series of models, based on a convolutional neural network (CNN), to learn the relation between the NSLDs and the NRs, and subsequently produce continuous NSLD profiles directly from NRs. The usefulness of our CNN-based models is demonstrated by constructing NSLDs from NRs of several films containing homopolymer polyzwitterions and diblock copolymers mixed with different types of salts. Comparisons of the NSLDs with those constructed using ad hoc multi-layer models reveal a very good agreement, suggesting the potential of CNN-based models for real-time automated data analysis of NRs.
36 MATERIALS SCIENCE↗
Deep Learning-Based Failure Prognostic Model for PV Inverter Using Field Measurements
Here, this study presents a novel approach for the precise monitoring and prognosis of photovoltaic (PV) inverter status, which is crucial for the proactive maintenance of PV systems. It addresses the gaps in traditional model-based methods, which tend to neglect the overall reliability of inverters, and the limitations of data-driven approaches that largely depend on simulated data. This research presents a robust solution applicable to real-world scenarios. The proposed data-driven model for PV inverter failure prognosis employs actual inverter measurements, integrating various operational and weather-related factors based on domain knowledge. This approach effectively represents inverter stressors and operational status. Utilizing an Enhanced Siamese Convolutional Neural Network (ESCNN), the model merges operational data with domain knowledge features, redefining the prognosis challenge as a classification task. Furthermore, the paper discusses an ESCNN-based real-time inverter failure monitoring method developed on the well-trained model. The proposed models are rigorously trained and tested with real inverter data and a novel filtering method is included to address accidental failures in practical scenarios. The results validate the model's efficacy, and the directions for future research are also outlined.
42 ENGINEERING↗
A Bilevel Voltage Regulation Operation for Distribution Systems With Self-Operated Microgrids
The emerging of microgrids in distribution systems has significantly enhanced the resilience of power grids. However, the operators of a distribution system and microgrids therein can be different and have accessibility to different devices. To model the operation of such a grid, this work proposes a bilevel formulation and probes into the voltage regulation operation, considering the interaction between different systems. The proposed bilevel formulation considers the cooperation of active energy resources (AER), transformer tap-changers, and capacitor banks that are controlled by different operators. To facilitate the solution time of the target bilevel optimization, the lower-level problems with different objectives are modeled using deep neural networks (DNNs) which are then converted into a set of constraints. Hence, the bilevel problem can be reformed to a single-level problem. Lastly, the proposed solution procedures are validated using a customized joint system constructed by the IEEE 123-bus system and a real distribution system in Iowa. According to the numerical validation results, the solution time of the proposed nonlinear activation function based DNN model is 69 times faster than other methods in solving voltage regulation with a bilevel structure.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Explainable AI (XAI)-driven vibration sensing scheme for surface quality monitoring in a smart surface grinding process
Local Interpretable and Model-agnostic Explanation (LIME), an explainable artificial intelligence (XAI) approach is adapted to identify the globally important time-frequency bands for predicting average surface roughness (Ra) in a smart grinding process. The smart grinding setup consisted of a Supertech CNC precision surface grinding machine, instrumented with a Dytran piezoelectric accelerometer attached to the tailstock quill along the tangential direction (Y-axis). For every grinding pass, vibration signatures were captured, and the ground truth surface roughness values were recorded using a Mahr Marsurf M300C portable surface roughness profilometer. The roughness values ranged from 0.06 to 0.14 microns over the complete set of experiments. Time-frequency domain spectrogram frames were extracted for each of the vibration signals collected during the grinding process. Convolutional Neural Networks (CNNs) were modeled to predict the surface roughness based on these spectrogram frames and their image augmentations. The best CNN model was able to predict the roughness values with an overall R2-score of 0.95, training R2-score of 0.99, and testing R2-score of 0.81 with only 80 sets of vibration signals corresponding to 4 experiments with 20 trials each. Although the data size is not large enough to guarantee such performance metrics in real-world scenarios, one can extract statistically consistent explanations underlying the relationships these complex deep learning models capture. Further, the LIME methodology was implemented on the developed surface roughness CNN model to identify the important time-frequency bands (i.e., the superpixels of a spectrogram) influencing the predictions. Based on the identified important regions on the spectrogram frames, the corresponding frequency characteristics were determined that influence the surface roughness predictions. The important frequency range based on LIME results was approximately 11.7 to 19.1 kHz. The power of XAI was demonstrated by cutting down the sampling rate from 160 kHz to 30, 20, 10, and 5 kHz based on the important frequency range and considering Nyquist criteria. Separate CNN models were developed for these ranges by only extracting time-frequency contents below their corresponding Nyquist cut-offs. A proper data acquisition strategy is proposed by comparing the model performances to argue the selection of a sufficient sampling rate to capture the grinding process successfully and robustly.
42 ENGINEERING↗
A data-driven approach to real-time vertical position estimation for NSTX-U vertical stability control
In this paper, a database of 77 996 plasma equilibrium reconstructions from 727 discharges during the initial operation of the NSTX-U spherical tokamak is analyzed to develop a statistically robust model of the plasma vertical position for real-time control. A variety of regression models are developed and tested, ranging in complexity from linear models to deep neural networks, and including input signals ranging from the four pairs of flux loops used historically on NSTX-U up to the full set of 389 real-time signals available to the plasma control system. A linear model based on 140 real-time magnetics signals is found to offer excellent accuracy, with a coefficient of determination R 2 = 0.906. The robustness of this model to limited training data, new operating scenarios, and signal errors is tested, and a procedure is demonstrated to tune the model parameters to optimize its robustness. A time-dependent plasma equilibrium solver, TokaMaker, is used to simulate vertical stability control in NSTX-U, demonstrating that it should be possible to iteratively tune the parameters of a linear vertical position model to stabilize both positive and negative triangularity plasmas in future experiments.
magnetic diagnostics↗
Fraction of broad absorption line quasars in different radio morphologies
ABSTRACT In this study, we investigated the orientation model of Broad Absorption Line (BAL) quasars using a sample of sources that are common in Sloan Digital Sky Survey (SDSS) Data Release (DR)-16 quasar catalogue and Very Large Array (VLA)-Faint Images of the Radio Sky at Twenty Centimeters (FIRST) survey. Using the radio cut-out images from the FIRST survey, we first designed a deep-learning model using convolutional neural networks (CNN) to classify the quasar radio morphologies into the core-only, young jet, single lobe, or triples. These radio morphologies are further sub-classified into core-dominated and lobe-dominated sources. The CNN models can classify the sources with a high precision of >98 ${{\ \rm per\ cent}}$ for all the morphological sub-classes. The average BAL fraction in the resolved core, core-dominated, and lobe-dominated quasars are consistent with the BAL fraction inferred from radio and infrared surveys. We also present the distribution of BAL quasars as a function of quasar orientation by using the radio core-dominance as an orientation indicator. A similar analysis is performed for HiBALs, LoBALs, and FeLoBALs. All the radio morphological sub-classes and BAL sub-classes show an increase in BAL fraction at high orientation angles of the jets with respect to the line of sight. Our analysis suggests that BAL quasars are more likely to be found in viewing angles close to the equatorial plane of the quasar. However, a pure orientation model is inadequate, and a combination of orientation and evolution is probably the best way to explain the complete BAL phenomena.
79 ASTRONOMY AND ASTROPHYSICS↗