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Filling data analysis gaps in time-resolved crystallography by machine learning
There is a growing understanding of the structural dynamics of biological molecules fueled by x-ray crystallography experiments. Time-resolved serial femtosecond crystallography (TR-SFX) with x-ray Free Electron Lasers allows the measurement of ultrafast structural changes in proteins. Nevertheless, this technique comes with some limitations. One major challenge is the quality of data from TR-SFX measurements, which often faces issues like data sparsity, partial recording of Bragg reflections, timing errors, and pixel noise. To overcome these difficulties, conventionally, large volumes of data are collected and grouped into a few temporal bins. The data in each bin are then averaged and paired with the mean of their corresponding jittered timestamps. This procedure provides one structure per bin, resulting in a limited number of averaged structures for the entire time interval spanned by the experiment. Therefore, the information on ultrafast structural dynamics at high temporal resolution is lost. This has initiated research for advanced methods of analyzing experimental TR-SFX data beyond the standard binning and averaging method. To address this problem, we use a machine learning algorithm called Nonlinear Laplacian Spectral Analysis (NLSA), which has emerged as a promising technique for studying the dynamics of complex systems. In this work, we demonstrate the power of this algorithm using synthetic x-ray diffraction snapshots from a protein with significant data incompleteness, timing uncertainties, and noise. Our study confirms that NLSA is a suitable approach that effectively mitigates the effects of these artifacts in TR-SFX data and recovers accurate structural dynamics information hidden in such data.
Data-driven learning of Mori–Zwanzig operators for isotropic turbulence
Developing reduced-order models for turbulent flows, which contain dynamics over a wide range of scales, is an extremely challenging problem. In statistical mechanics, the Mori–Zwanzig (MZ) formalism provides a mathematically exact procedure for constructing reduced-order representations of high-dimensional dynamical systems, where the effects due to the unresolved dynamics are captured in the memory kernel and orthogonal dynamics. Turbulence models based on MZ formalism have been scarce due to the limited knowledge of the MZ operators, which originates from the difficulty in deriving MZ kernels for complex nonlinear dynamical systems. In this work, we apply a recently developed data-driven learning algorithm, which is based on Koopman's description of dynamical systems and Mori's linear projection operator, on a set of fully resolved isotropic turbulence datasets to extract the Mori–Zwanzig operators. With data augmentation using known turbulence symmetries, the extracted Markov term, memory kernel, and orthogonal dynamics are statistically converged and the generalized fluctuation–dissipation relation can be verified. The properties of the memory kernel and orthogonal dynamics, and their dependence on the choices of observables are investigated to address the modeling assumptions that are commonly used in MZ-based models. A series of numerical experiments are then constructed using the extracted kernels to evaluate the memory effects on prediction. The results show that the prediction errors are strongly affected by the choice of observables and can be further reduced by including the past history of the observables in the memory kernel.
Forming a database to study reversed magnetic shear from the National Spherical Torus eXperiment using machine learning
Achieving a long-lived reversed magnetic shear (RMS) target plasma in the National Spherical Torus eXperiment Upgrade will require developing various sustainment scenarios. To help with the ongoing plasma control efforts, the development of a new analysis for the motional Stark effect (MSE) diagnostic using a machine learning algorithm, namely, MSE-ML, is described. MSE-ML will be used to identify patterns during RMS discharges, some of which suffer magnetohydrodynamic (MHD) events resulting in current redistribution and monotonic q-profiles. A database consisting of q and magnetic shear profiles is being constructed primarily based on the existing National Spherical Torus eXperiment data with equilibrium reconstructions constrained by the magnetic field pitch angle profile measured using the multi-channel MSE diagnostic. An unsupervised k-means clustering of the data is developed to study the RMS formation as a function of time. The initial clustering from the q-profiles shows significant differences in both amplitude and the duration of the RMS period. As a goal, the clustering results that detect and distinguish shots with substantial and sustained RMS are to be used as a preprocessing step in a supervised algorithm to identify the underlying conditions that lead to long-lasting improved confinement with RMS. Another aim of the MSE-ML study is to identify precursors of RMS-destroying MHD events in either derived data such as the q-profile or directly measured data such as the magnetic field pitch angle profile.
Challenges and Technology-Driven Opportunities for Safeguarding Microreactors
Nuclear microreactors (MRs) represent a new class of reactors characterized by their compactness, portability, and low power output. These features enable MRs to supply electricity and process heat to remote areas like military bases; inaccessible locations; small grids, such as on islands; or disaster impacted areas. Compared to traditional light water reactors, MRs have a unique set of attributes that need to be considered for the implementation of safeguard strategies. Current safeguard methodologies are reactor technology specific and are employed on large, stationary reactors where there is easy access by safeguards inspectors and where safeguard equipment can be easily installed and retrofitted. While there are numerous benefits to MRs, their compact size, portability, scalability, and operational lifetime create challenges to the traditional safeguard approaches, thus needing novel safeguard strategies. Here, this paper addresses the unique challenges posed by MRs to the international nuclear safeguards regime, including limited human resources, and explores how technology advancements can help mitigate these challenges. Specifically, it examines novel technologies that could contribute to establishing a comprehensive safeguards framework for MRs. These safeguards-enabling technologies encompass safeguards by design, remote sensing and monitoring technologies, applications of artificial intelligence and machine learning algorithms, utilization of digital twins, and system of systems assessments. While each of these safeguards-enabling technologies offers partial solutions to the challenges posed by MRs for the international safeguards regime, none of them alone can entirely address these challenges. Consequently, a combination of the safeguards-enabling technologies outlined in this paper is recommended to establish a robust safeguards regime for MRs.
Maximized lateral inhibition in paired magnetic domain wall racetracks for neuromorphic computing
Lateral inhibition is an important functionality in neuromorphic computing, modeled after the biological neuron behavior that a firing neuron deactivates its neighbors belonging to the same layer and prevents them from firing. In most neuromorphic hardware platforms lateral inhibition is implemented by external circuitry, thereby decreasing the energy efficiency and increasing the area overhead of such systems. Recently, the domain wall—magnetic tunnel junction (DW-MTJ) artificial neuron is demonstrated in modeling to be intrinsically inhibitory. Without peripheral circuitry, lateral inhibition in DW-MTJ neurons results from magnetostatic interaction between neighboring neuron cells. However, the lateral inhibition mechanism in DW-MTJ neurons has not been studied thoroughly, leading to weak inhibition only in very closely-spaced devices. This work approaches these problems by modeling current- and field- driven DW motion in a pair of adjacent DW-MTJ neurons. We maximize the magnitude of lateral inhibition by tuning the magnetic interaction between the neurons. The results are explained by current-driven DW velocity characteristics in response to an external magnetic field and quantified by an analytical model. Dependence of lateral inhibition strength on device parameters is also studied. Finally, lateral inhibition behavior in an array of 1000 DW-MTJ neurons is demonstrated. Our results provide a guideline for the optimization of lateral inhibition implementation in DW-MTJ neurons. Finally, with strong lateral inhibition achieved, a path towards competitive learning algorithms such as the winner-take-all are made possible on such neuromorphic devices.
Improved sensitivity of the DRIFT-IId directional dark matter experiment using machine learning
We demonstrate a new type of analysis for the DRIFT-IId directional dark matter detector using a machine learning algorithm called a Random Forest Classifier. The analysis labels events as signal or background based on a series of selection parameters, rather than solely applying hard cuts. The analysis efficiency is shown to be comparable to our previous result at high energy but with increased efficiency at lower energies. This leads to a projected sensitivity enhancement of one order of magnitude below a WIMP mass of 15 GeV c -2 and a projected sensitivity limit that reaches down to a WIMP mass of 9 GeV c -2 , which is a first for a directionally sensitive dark matter detector.
Machine Learning for Searching the Dark Energy Survey for Trans-Neptunian Objects
In this paper we investigate how implementing machine learning could improve the efficiency of the search for Trans-Neptunian Objects (TNOs) within Dark Energy Survey (DES) data when used alongside orbit fitting. The discovery of multiple TNOs that appear to show a similarity in their orbital parameters has led to the suggestion that one or more undetected planets, an as yet undiscovered “Planet 9”, may be present in the outer solar system. DES is well placed to detect such a planet and has already been used to discover many other TNOs. Here, we perform tests on eight different supervised machine learning algorithms, using a data set consisting of simulated TNOs buried within real DES noise data. We found that the best performing classifier was the Random Forest which, when optimized, performed well at detecting the rare objects. We achieve an area under the receiver operating characteristic (ROC) curve, (AUC) = 0.996 ± 0.001. After optimizing the decision threshold of the Random Forest, we achieve a recall of 0.96 while maintaining a precision of 0.80. Finally, by using the optimized classifier to pre-select objects, we are able to run the orbit-fitting stage of our detection pipeline five times faster.
Identifications of RR Lyrae Stars and Quasars from the Simulated Data of Mephisto-W Survey
We have investigated the feasibilities and accuracies of the identifications of RR Lyrae stars and quasars from the simulated data of the Multi-channel Photometric Survey Telescope (Mephisto) W Survey. Based on the variable sources light curve libraries from the Sloan Digital Sky Survey (SDSS) Stripe 82 data and the observation history simulation from the Mephisto-W Survey Scheduler, we have simulated the uvgriz multi-band light curves of RR Lyrae stars, quasars and other variable sources for the first-year observation of Mephisto W Survey. We have applied the ensemble machine learning algorithm Random Forest Classifier (RFC) to identify RR Lyrae stars and quasars, respectively. We build training and test samples and extract ~150 features from the simulated light curves and train two RFCs respectively for the RR Lyrae star and quasar classification. We find that, our RFCs are able to select the RR Lyrae stars and quasars with remarkably high precision and completeness, with purity = 95.4% and completeness = 96.9% for the RR Lyrae RFC and purity = 91.4% and completeness = 90.2% for the quasar RFC. In conclusion, we have also derived relative importances of the extracted features utilized to classify RR Lyrae stars and quasars.
A baseline for ensemble-based, time-resolved inflow reconstruction for a single turbine using large-eddy simulations and latent diffusion models
We are interested in reconstructing winds flowing through a turbine on a second-by-second basis over a 10 min window. Previously, we developed a machine learning algorithm that takes in a snapshot of wind speed measurements and generates ensembles of three-dimensional wind field estimates. Here, we use these estimates as initial conditions in large-eddy simulations and reconstruct atmospheric and turbine response dynamic quantities in a synthetic field campaign. In doing so, we establish a baseline for model validation that future time-aware data assimilation techniques will be compared to. In turbine-free case studies, ground truth wind speeds consistently fall within our estimated wind speed distribution for the first 100 s after the simulation start. In simulations with turbines, the wind estimates show a small bias of 0.10 m s 1 and good correlation of 0.80 during the first 100 s. During this window, our estimates of the Blade 1 bending moment and generator power typically span the ground truth, with the estimate of the former performing better overall. In summary, this approach shows promise as a stand-alone technique for reconstructing real-world inflow and turbine dynamics in 1-2 min windows and as a foundation for future time-aware data assimilation techniques.
Real-time charged track reconstruction for CLAS12
Abstract This paper presents the results of charged particle track reconstruction in CLAS12 using artificial intelligence. In our approach, we use machine learning algorithms to reconstruct tracks, including their momentum and direction, with high accuracy from raw hits of the CLAS12 drift chambers. The reconstruction is performed in real-time, with the rate of data acquisition, and allows for the identification of event topologies in real-time. This approach revolutionizes the Nuclear Physics experiments' data processing, allowing us to identify and categorize the experimental data on the fly, and will lead to a significant reduction in experiment data processing. It can also be used in streaming readout applications leading to more efficient data acquisition and post-processing.
High-level hadronic tau lepton triggers of the CMS experiment in proton-proton collisions at √(s) = 13.6 TeV
The trigger system of the CMS detector is pivotal in the acquisition of data for physics measurements and searches. Studies of final states characterized by hadronic decays of tau leptons require the reconstruction and the identification of genuine tau leptons against quark- and gluon-initiated jets at the trigger level. This is a difficult task, particularly as improvements to the LHC have resulted in an increased number of interactions per bunch crossing in recent years. To address this challenge, a series of machine-learning algorithms with high identification efficiency and low computational cost have been incorporated into the high-level trigger for hadronically decaying tau leptons. In this paper, these developments and the trigger performance are summarized using data collected by the CMS experiment in proton-proton collisions at √(s) = 13.6 TeV in 2022–2023, corresponding to an integrated luminosity of 62 fb -1 .
Further adoption of conservation tillage can increase maize yields in the western US Corn Belt
Conservation tillage can reduce soil erosion, increase soil health, and decrease labor and fuel input costs. Despite these benefits, potential yield impacts remain an important concern for farmers considering adoption. Previous research suggests that conservation tillage is likely to have the largest yield benefits in more arid conditions, but a lack of field-level analyses across climatic, management and soil conditions limits confidence in such predictions. Satellite imagery provides the opportunity to monitor agricultural lands at sub-field resolution across large spatial scales and wide environmental gradients. Here we investigate the maize yield impacts of conservation tillage in the semi-arid western US Corn Belt, using sub-field resolution datasets on tillage practices and crop yields derived from satellite data spanning four states (Nebraska, Kansas, South Dakota, and North Dakota) between 2008 and 2020. On these datasets, we estimate heterogenous yield outcomes for several thousand maize fields across gradients in climate, soil quality and irrigation status by using a causal forests analysis, an adaptation of the random forests machine-learning algorithm for causal inference on observational data. We find that long-term adoption of conservation tillage increased rainfed maize yields by an average of 9.9% in the region. Impacts on irrigated yields were small and not statistically significant. These results, along with an analysis of variables related to greater than average yield benefits, indicate that improved water infiltration and retention are the primary reasons for conservation tillage benefits. Despite yield benefits, many fields estimated to see increased yields under long term low till have not adopted the practice. Therefore, we identify specific counties likely to benefit most from increased levels of adoption. Our results strengthen the understanding of the impacts of conservation agriculture on crop yields and help define environments and counties most likely to benefit from conservation tillage.
High-dimensional multi-fidelity Bayesian optimization for quantum control
Abstract We present the first multi-fidelity Bayesian optimization (BO) approach for solving inverse problems in the quantum control of prototypical quantum systems. Our approach automatically constructs time-dependent control fields that enable transitions between initial and desired final quantum states. Most importantly, our BO approach gives impressive performance in constructing time-dependent control fields, even for cases that are difficult to converge with existing gradient-based approaches. We provide detailed descriptions of our machine learning methods as well as performance metrics for a variety of machine learning algorithms. Taken together, our results demonstrate that BO is a promising approach to efficiently and autonomously design control fields in general quantum dynamical systems.
Unpaired image translation to mitigate domain shift in liquid argon time projection chamber detector responses
Deep learning algorithms often are developed and trained on a training dataset and deployed on test datasets. Any systematic difference between the training and a test dataset may severely degrade the final algorithm performance on the test dataset—what is known as the domain shift problem . This issue is prevalent in many scientific domains where algorithms are trained on simulated data but applied to real-world datasets. Typically, the domain shift problem is solved through various domain adaptation (DA) methods. However, these methods are often tailored for a specific downstream task, such as classification or semantic segmentation, and may not easily generalize to different tasks. This work explores the feasibility of using an alternative way to solve the domain shift problem that is not specific to any downstream algorithm. The proposed approach relies on modern Unpaired Image-to-Image (UI2I) translation techniques, designed to find translations between different image domains in a fully unsupervised fashion. In this study, the approach is applied to a domain shift problem commonly encountered in Liquid Argon Time Projection Chamber (LArTPC) detector research when seeking a way to translate samples between two differently distributed LArTPC detector datasets deterministically. This translation allows for mapping real-world data into the simulated data domain where the downstream algorithms can be run with much less domain-shift-related performance degradation. Conversely, using the translation from the simulated data to a real-world domain can increase the realism of the simulated dataset and reduce the magnitude of any systematic uncertainties. To evaluate the quality of the translations, we use both pixel-wise metrics and a downstream task to measure the effectiveness of UI2I methods for mitigating the domain shift problem. We adapted several popular UI2I translation algorithms to work on scientific data and demonstrated the viability of these techniques for solving the domain shift problem with LArTPC detector data. To facilitate further development of DA techniques for scientific datasets, the ‘Simple Liquid-Argon Track Samples’ dataset used in this study is also published.
Polarization-controlled volatile ferroelectric and capacitive switching in Sn 2 P 2 S 6
Abstract Smart electronic circuits that support neuromorphic computing on the hardware level necessitate materials with memristive, memcapacitive, and neuromorphic- like functional properties; in short, the electronic response must depend on the voltage history, thus enabling learning algorithms. Here we demonstrate volatile ferroelectric switching of Sn 2 P 2 S 6 at room temperature and see that initial polarization orientation strongly determines the properties of polarization switching. In particular, polarization switching hysteresis is strongly imprinted by the original polarization state, shifting the regions of non-linearity toward zero-bias. As a corollary, polarization switching also enables effective capacitive switching, approaching the sought-after regime of memcapacitance. Landau–Ginzburg–Devonshire simulations demonstrate that one mechanism by which polarization can control the shape of the hysteresis loop is the existence of charged domain walls (DWs) decorating the periphery of the repolarization nucleus. These walls oppose the growth of the switched domain and favor back-switching, thus creating a scenario of controlled volatile ferroelectric switching. Although the measurements were carried out with single crystals, prospectively volatile polarization switching can be tuned by tailoring sample thickness, DW mobility and electric fields, paving way to non-linear dielectric properties for smart electronic circuits.
Leveraging dendritic complexity for neuromorphic computing
Abstract Beyond-von Neumann computing approaches are necessary to sustain the growth of microelectronics and the increasing appetite for artificial intelligence/machine learning algorithms. Neuromorphic computing is an emerging paradigm that takes inspiration from the brain to provide a path forward to improve the computational efficiency and computational density of next-generation computing architectures. In nature, we observe brains performing complex computations with a much smaller energy footprint than conventional computing approaches. Current neuromorphic systems are focused primarily on scalability, namely, increasing the number of computational units (neurons) and connections between units (synapses). However, for brain-like cognition and efficiency in next-generation computing hardware, we need increased complexity in function, as well as improved connection density for scalability. Here, we present our work that aims to incorporate dendrites for ‘compute-on-wire’ in neuromorphic architectures to increase the computational complexity (e.g. number of programmable parameters, nonlinear dynamics) as well as computational efficiency (energy/compute) of artificial neural networks (ANNs). We do this by showcasing neuromorphic dendrite elements that can be leveraged for various applications. We will present examples of neuroscience-inspired direction-selective circuits and an ANN with active dendrites leveraging shunting inhibition. We also demonstrate the benefits of using dendrites in deep neural networks. To conclude, we discuss how we can utilize emerging hardware devices in these systems and design next-generation neuromorphic architectures with dendrites.
Global Sensitivity Analysis of a Reactive Transport Model for Mineral Scale Formation During Hydraulic Fracturing
Injection of water-based hydraulic fracturing fluid (HFF) into tight shale gas/oil formations can increase formation permeability and enhance production rates, but this process frequently causes mineral scale formation that can occlude pore space and hinder flow. To identify the most important factors that control the formation of mineral scales, we applied a novel global sensitivity analysis method—distance-based generalized sensitivity analysis (DGSA)—to a reactive transport model (RTM) that was previously built and calibrated to simulate precipitation of barite [BaSO4] and iron (hydr)oxide [Fe(OH) 3 ] in shale matrices and on fracture surfaces. Reactive transport simulations were run with model parameters randomly sampled based on assigned uncertainties. Modeling results for barite and Fe(OH)3 formation were clustered using machine-learning algorithms. A list of ranked critical input parameters was obtained after statistical quantification of cumulative distribution functions of input parameters. We found that barite formation is most sensitive to the rate of sulfate ion generation, which is determined by the pyrite dissolution rate coefficient and oxidant availability. In addition, barite formation is sensitive to the initial amounts of barite in HFF and shale, followed by barite thermodynamics/kinetics. For Fe(OH) 3 formation, the ranked factors are Fe(OH)3 precipitation rate coefficients, initial HFF pH, initial Fe(OH) 3 amount in HFF, and oxidant availability. Overall, our results provide insights into managing mineral scale formation during hydraulic fracturing to enhance production. Meanwhile, this study serves as an example of global sensitivity analysis of RTMs using the efficient, straightforward, and open-source DGSA method.