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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2

Navigating high-dimensional process-structure–property relations in nanocrystalline Pt-Au alloys with machine learning

For decades, materials scientists have relied on the process-structure–property paradigm to guide investigations into material behaviors. Traditional studies often examine a limited number of process-structure–property variables, striving to elucidate mechanisms governing material response. However, this approach is time consuming and can limit exploration, as well as the discovery of process-structure–property relations in novel materials. In this paper, we combined combinatorial sputter deposition and multi-modal high-throughput materials characterization with feedforward neural networks to establish high-dimensional process-structure–property relations in Pt-Au alloys, yielding nanocrystalline alloys with high hardness and low resistivity relevant to electrical contact switch applications. We mapped three indicators of process conditions (composition and two atomic deposition characteristics) onto four indicators of material structure (X-ray diffraction, film thickness, density, and surface roughness) and two indicators of material properties (hardness and resistivity), resulting in 784 unique combinations evaluated over a 13-dimensional space. The neural networks predicted Pt-Au alloys with 18–24 at.% Au, when deposited at specific conditions, to have a nanoindentation hardness up to 7.2 GPa. This high hardness value, comparable to some steels, represents a 3-fold improvement in hardness over “hard gold”, a commonly used electrical contact alloy, while maintaining requisite electrical conductivity. The neural network models provide an avenue to identify expected process windows capable of maximizing material performance.

Electrical contact materials↗

Multiobjective optimization of nuclear microreactor reactivity control system operation with swarm and evolutionary algorithms

To improve the marketability of novel microreactor designs, there is a need for automated and optimal control of these reactors. This paper presents a methodology for performing multiobjective optimization of control drum operation for a microreactor under normal and off-nominal conditions. Here, two different case studies are used where the control drum configuration is optimized for the reactor to be critical with some desired power distribution that would satisfy peaking limits. A surrogate model for power distribution is developed based on a feedforward neural network. The process for determining weights for scalarization of the multiobjective optimization problem is also detailed. Six optimization algorithms: evolutionary strategies, differential evolution, grey wolf optimization, Harris hawks optimization, moth flame optimization and particle swarm optimization, are all applied to these cases and the results analyzed. Although all these algorithms will demonstrate optima-seeking behavior, for real-time control it is necessary to identify the best algorithm to efficiently provide reasonable optima without operator interference. The moth flame optimization algorithm was found to perform particularly well on both cases. Overall, it was found that the algorithms capable of supplying the best optima were also the most consistent. Finally, the found optima were verified with the original model used to train surrogates.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Development of machine learning framework for interface force closures based on bubble tracking data

Interfacial force closures in the two-fluid model play a critical role for the predictive capabilities of void fraction distribution. However, the practices of interfacial force modeling have long been challenged by the inherent physical complexity of the two-phase flows. The rapidly expanding computational capabilities in the recent years have made high-fidelity data from the interface-captured direct numerical simulation become more available, and hence potential for data-driven interfacial force modeling has prevailed. In this work, we established a data-driven modeling framework integrated to the HZDR multiphase Eulerian-Eulerian framework for computational fluid dynamics simulations. The data-driven framework is verified in a benchmark problem, where a feedforward neural network managed to capture the non-linear mapping between bubble Reynolds number and drag coefficient and reproduce the void distribution resulting from the baseline model in the test case. The second focus is on utilizing the bubble tracking data set to form a closure for the bubble drag in the turbulent bubbly flow, in which the drag coefficient is set to be correlated with the bubble Reynolds number and the Eötvös number. Pseudo-steady state filtering in the Frenet Frame was carried out to obtain the drag coefficient from the turbulent bubbly flow data. The performance of the data-driven drag model is also examined through a case study, where improvement of model’s prediction near-wall is regarded necessary. In conclusion, discussion and further plans of investigation are provided.

42 ENGINEERING↗

Uncertainty quantification for Multiphase-CFD simulations of bubbly flows: a machine learning-based Bayesian approach supported by high-resolution experiments

In this paper, we developed a machine learning-based Bayesian approach to inversely quantify and reduce the uncertainties of multiphase computational fluid dynamics (MCFD) simulations for bubbly flows. The proposed approach is supported by high-resolution two-phase flow measurements, including those by double-sensor conductivity probes, high-speed imaging, and particle image velocimetry. Local distributions of key physical quantities of interest (QoIs), including the void fraction and phasic velocities, are obtained to support the Bayesian inference. In the process, the epistemic uncertainties of the closure relations are inversely quantified while the aleatory uncertainties from stochastic fluctuations of the system are evaluated based on experimental uncertainty analysis. The combined uncertainties are then propagated through the MCFD solver to obtain uncertainties of the QoIs, based on which probability-boxes are constructed for validation. The proposed approach relies on three machine learning methods: feedforward neural networks and principal component analysis for surrogate modeling, and Gaussian processes for model form uncertainty modeling. The whole process is implemented within the framework of an open-source deep learning library PyTorch with graphics processing unit (GPU) acceleration, thus ensuring the efficiency of the computation. The results demonstrate that with the support of high-resolution data, the uncertainties of MCFD simulations can be significantly reduced. The proposed approach has the potential for other applications that involve numerical models with empirical parameters.

42 ENGINEERING↗

Deep Learning for Multigroup Cross-Section Representation in Two-Step Core Calculations

Here we investigate using deep learning, a type of machine-learning algorithm employing multiple layers of artificial neurons, for the mathematical representation of multigroup cross sections for use in the Griffin reactor multiphysics code for two-step deterministic neutronics calculations. A three-dimensional fuel element typical of a high-temperature gas reactor as well as a two-dimensional sodium-cooled fast reactor lattice are modeled using the Serpent Monte Carlo code, and multigroup macroscopic cross sections are generated for various state parameters to produce a training data set and a separate validation data set. A fully connected, feedforward neural network is trained using the open-source PyTorch machine-learning framework, and its accuracy is compared against the standard piecewise linear interpolation model. Additionally, we provide in this work a generic technique for propagating the cross-section model errors up to the k eff using sensitivity coefficients with the first-order uncertainty propagation rule. Quantifying the eigenvalue error due to the cross-section regression errors is especially practical for appropriately selecting the mathematical representation of the cross sections. We demonstrate that the artificial neural network model produces lower errors and therefore enables better accuracy relative to the piecewise linear model when the cross sections exhibit nonlinear dependencies; especially when a coarse grid is employed, where the errors can be halved by the artificial neural network. However, for linearly dependent multigroup cross sections as found for the sodium-cooled fast reactor case, a simpler linear regression outperforms deeper networks.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Tokamak divertor plasma emulation with machine learning

Abstract Future tokamak devices that aim to create conditions relevant to power plant operations must consider strategies for mitigating damage to plasma facing components in the divertor. One of the goals of MAST-U tokamak operations is to inform these considerations by researching advanced divertor configurations that aid stable plasma detachment. Machine design, scenario planning and detachment control would all greatly benefit from tools that enable rapid calculation of scenario-relevant quantities given some input parameters. This paper presents a method for generating large, simulated scrape-off layer data sets, which was applied to generate a data set of steady-state Hermes-3 simulations of the MAST-U tokamak. A machine learning model was constructed using a Bayesian approach to hyperparameter optimisation to predict diagnosable output quantities given control-relevant input features. The resulting best-performing model, which is based on a feedforward neural network, achieves high accuracy when predicting electron temperature at the divertor target and carbon impurity radiation front position and runs in around 1 ms in inference mode. Techniques for interpreting the predictions made by the model were applied, and a high-resolution parameter scan of upstream conditions was performed to demonstrate the utility of rapidly generating accurate predictions using the emulator. This work represents a step forward in the design of machine learning-driven emulators of tokamak exhaust simulation codes in operational modes relevant to divertor detachment control and plasma scenario design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Validity of Machine Learning in the Quantitative Analysis of Complex Scanning Near-Field Optical Microscopy Signals Using Simulated Data

Scattering-type scanning near-field optical microscope (s-SNOM) is a modern technique for subdiffractional optical imaging and spectroscopy. Over the past two decades, tremendous efforts have been devoted to modeling complex tip-sample interactions in s-SNOM, aimed at understanding the electrodynamics of materials at the nanoscale. However, due to complexities in analytical methods and the limited computation power for fully numerical simulations, compromises must be made to facilitate the modeling of tip-sample interaction, such as using quasistatic approximation or unrealistic tip geometries. Here, we apply a variety of widely utilized machine-learning methods, including k nearest neighbor and feedforward neural network etc. to study the phase-resolved spectroscopic near-field response. With only a small set of training data, which is simulated using the finite-dipole model, we demonstrate that the relation between the experimental near-field signal and sample optical constant can be one to one mapped without the need for tip modeling: for a given material with a moderate dielectric function, its complex near-field spectrum can be accurately determined within the mid-IR spectral range, and vice versa. Our preliminary study sets the stage for future exploration using real experimental data. Our method is beneficial for processing the increasing amount of data accumulated across many research groups and especially useful for user facilities such as synchrotron-based national laboratories where a large amount of data is generated on a daily basis.

36 MATERIALS SCIENCE↗

Generalizable, fast, and accurate DeepQSPR with fastprop

Abstract Quantitative Structure–Property Relationship studies (QSPR), often referred to interchangeably as QSAR, seek to establish a mapping between molecular structure and an arbitrary target property. Historically this was done on a target-by-target basis with new descriptors being devised to specifically map to a given target. Today software packages exist that calculate thousands of these descriptors, enabling general modeling typically with classical and machine learning methods. Also present today are learned representation methods in which deep learning models generate a target-specific representation during training. The former requires less training data and offers improved speed and interpretability while the latter offers excellent generality, while the intersection of the two remains under-explored. This paper introduces , a software package and general Deep-QSPR framework that combines a cogent set of molecular descriptors with deep learning to achieve state-of-the-art performance on datasets ranging from tens to tens of thousands of molecules. provides both a user-friendly Command Line Interface and highly interoperable set of Python modules for the training and deployment of feedforward neural networks for property prediction. This approach yields improvements in speed and interpretability over existing methods while statistically equaling or exceeding their performance across most of the tested benchmarks. is designed with Research Software Engineering best practices and is free and open source, hosted at github.com/jacksonburns/fastprop.

Burns, Jackson W. (ORCID:0000000206579426)↗

Machine Learning-Driven Conservative-to-Primitive Conversion in Hybrid Piecewise Polytropic and Tabulated Equations of State

We present a novel machine learning (ML)-based method to accelerate conservative-to-primitive inversion, focusing on hybrid piecewise polytropic and tabulated equations of state. Traditional root-finding techniques are computationally expensive, particularly for large-scale relativistic hydrodynamics simulations. To address this, we employ feedforward neural networks (NNC2PS and NNC2PL), trained in PyTorch (2.0+) and optimized for GPU inference using NVIDIA TensorRT (8.4.1), achieving significant speedups with minimal accuracy loss. The NNC2PS model achieves 𝐿 1 and 𝐿 ∞ errors of 4.54 × 10 −7 and 3.44 × 10−6, respectively, while the NNC2PL model exhibits even lower error values. TensorRT optimization with mixed-precision deployment substantially accelerates performance compared to traditional root-finding methods. Specifically, the mixed-precision TensorRT engine for NNC2PS achieves inference speeds approximately 400 times faster than a traditional single-threaded CPU implementation for a dataset size of 1,000,000 points. Ideal parallelization across an entire compute node in the Delta supercomputer (dual AMD 64-core 2.45 GHz Milan processors and 8 NVIDIA A100 GPUs with 40 GB HBM2 RAM and NVLink) predicts a 25-fold speedup for TensorRT over an optimally parallelized numerical method when processing 8 million data points. Moreover, the ML method exhibits sub-linear scaling with increasing dataset sizes. We release the scientific software developed, enabling further validation and extension of our findings. By exploiting the underlying symmetries within the equation of state, these findings highlight the potential of ML, combined with GPU optimization and model quantization, to accelerate conservative-to-primitive inversion in relativistic hydrodynamics simulations.

conservative-to-primitive conversion↗

DEMONSTRATION OF A DATA-DRIVEN PHYSICS-BASED APPROACH FOR COMPUTATIONALLY EFFICIENT CFD PREDICTION OF TWO-PHASE BUBBLY FLOW

To realize efficient computational fluid dynamics (CFD) prediction of two-phase flow, a multi-scale physics-guided data-driven approach, Feature Similarity Measurement (FSM) technique was developed for error estimation in two-phase flow simulation using coarse-mesh CFD, to achieve a comparable accuracy as fine-mesh simulations with fast-running feature. By defining physics-guided parameters and variable gradients as physical features, FSM has the capability to capture the underlying local patterns in the coarse-mesh CFD simulation. Massive low-fidelity data and respective high-fidelity data are used to explore the underlying information relevant to the main simulation errors and the effects of phenomenological scaling. By learning from previous simulation data, a surrogate model using deep feedforward neural network (DFNN) can be developed and trained to estimate the simulation error of coarse-mesh CFD. In a demonstration case of two-phase bubbly flow, the DFNN model well captured and corrected the unphysical “peaks” in the velocity and void fraction profiles near the wall in the coarse-mesh configuration, even for extrapolative predictions. The research documented supports the feasibility of the physics-guided deep learning methods for coarse mesh CFD simulations which has a potential for the efficient industrial design.

42 ENGINEERING↗

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↗

Neural-based time series forecasting of loss of coolant accidents in nuclear power plants

During the last few years, deep learning in neural networks has demonstrated impressive successes in the areas of computer vision, speech and image recognition, text generation, and many others. However, sensitive engineering areas such as nuclear engineering benefited less from these efficient techniques. In this work, deep learning expert systems are utilized to model and predict time series progression of a design-basis nuclear accident, featuring a loss of coolant accident. Two major findings are accomplished in this work. First, the ability to train expert systems with high accuracy, which could help nuclear power plant operators to figure out plant responses during the accident. Second, building fast, efficient, and accurate deep models to simulate nuclear phenomena, which could be valuable to nuclear computational science. In this work, large amount of time series data is obtained from simulation tools by simulating different conditions of the base-case/nominal accident scenario. Four critical outputs/responses are monitored during the accident (e.g. temperature, pressure, break flow rate, water level). Two approaches are adopted in this work. The first approach is to use feedforward deep neural networks (DNN) to fit all time steps and outputs in a single model. The second approach is to use long short-term memory (LSTM) to fit all time steps together for each reactor response separately. Both DNN and LSTM demonstrate very good performance in predicting the test and base-case scenarios, with accuracy as low as 92% and as high as 99%, where these test scenarios are unknown to the expert systems and are not included in the model training. In addition, both approaches demonstrate a significant reduction in computational costs, as the deep expert system is able to accurately predict the accident 100,000 times faster than the original simulation tool. Given sufficient data, the methodology adopted in this study demonstrates that DNN/LSTM expert systems can be used as a decision support system to model advanced time series phenomena within nuclear power plants with high accuracy and negligible computational costs.

42 ENGINEERING↗

Dynamic Model Agnostic Reliability Evaluation of Machine-Learning Models Integrated in Instrumentation & Control Systems

In recent years, the field of data-driven neural network-based machine learning (ML) algorithms has grown significantly and spurred research in its applicability to instrumentation and control systems. While they are promising in operational contexts, the trustworthiness of such algorithms is not adequately assessed. Failures of ML-integrated systems are poorly understood; the lack of comprehensive risk modeling can degrade the trustworthiness of these systems. In recent reports by the National Institute for Standards and Technology, trustworthiness in ML is a critical barrier to adoption and will play a vital role in intelligent systems' safe and accountable operation. Thus, in this work, we demonstrate a real-time model-agnostic method to evaluate the relative reliability of ML predictions by incorporating out-of-distribution detection on the training dataset. It is well documented that ML algorithms excel at interpolation (or near-interpolation) tasks but significantly degrade at extrapolation. This occurs when new samples are "far" from training samples. The method, referred to as the Laplacian distributed decay for reliability (LADDR), determines the difference between the operational and training datasets, which is used to calculate a prediction's relative reliability. LADDR is demonstrated on a feedforward neural network-based model used to predict safety significant factors during different loss-of-flow transients. LADDR is intended as a "data supervisor" and determines the appropriateness of well-trained ML models in the context of operational conditions. Ultimately, LADDR illustrates how training data can be used as evidence to support the trustworthiness of ML predictions when utilized for conventional interpolation tasks.

97 MATHEMATICS AND COMPUTING↗

A priori analysis on deep learning of subgrid-scale parameterizations for Kraichnan turbulence

In the present study, we investigate different data-driven parameterizations for large eddy simulation of two-dimensional turbulence in the a priori settings. These models utilize resolved flow field variables on the coarser grid to estimate the subgrid-scale stresses. We use data-driven closure models based on localized learning that employs a multilayer feedforward artificial neural network with point-to-point mapping and neighboring stencil data mapping, and convolutional neural network fed by data snapshots of the whole domain. The performance of these data-driven closure models is measured through a probability density function and is compared with the dynamic Smagorinksy model (DSM). The quantitative performance is evaluated using the cross-correlation coefficient between the true and predicted stresses. We analyze different frameworks in terms of the amount of training data, selection of input and output features, their characteristics in modeling with accuracy, and training and deployment computational time. We also demonstrate computational gain that can be achieved using the intelligent eddy viscosity model that learns eddy viscosity computed by the DSM instead of subgrid-scale stresses. Here, we detail the hyperparameters optimization of these models using the grid search algorithm.

42 ENGINEERING↗

Direct NeTS sampling of nuclear graphite $S(α, β, T)$ in Serpent

For advanced reactor applications, Neural Thermal Scattering (NeTS) modules were developed to predict the thermal scattering law (TSL or $S(α, β, T)$) of a nuclear graphite neutron moderator. NeTS are multi-layer, feedforward artificial neural networks, which act as universal function approximators designed for TSL datasets. In this case, a 4-layer neural network with 164 neurons per layer is trained using FLASSH evaluated data in PyTorch and serialized as a torchscript dictionary to predict $S(α, β, T)$ on-the-fly. Relative, absolute and maximum percent deviations of NeTS from File 7 data generated using the FLASSH code are on the order of 0.01%, 0.1% and 1%, respectively, with low inference latencies of 0.000172 s per $S(α, β, T)$ at a given temperature. Capturing the full dimensionality of possible inelastic neutron-lattice interactions, NeTS functionality is embedded in the Serpent Monte Carlo code, where $S(α, β, T)_{NeTS}$ sampling is conducted on-the-fly and compared to ACE look-up-tables for predicting TREAT criticality. k-eff differences between sampling algorithms of 6 pcm are observed and are within the order of Monte Carlo uncertainty. Compared to discrete and continuous-energy ACE files (30 MB and 131 MB per temperature), the NeTS format is on the order of 200–300 kB for a continuous-temperature, interpolation-free representation of $S(α, β, T)$ and cross sections. NeTS-in-Serpent runtimes comparable with ACE look-up tables are achieved by scaling NeTS for high performance computing architectures with hybrid OpenMP + MPI parallelization. This work validates a novel, self-contained reactor physics framework for predictive cross sections, and demonstrates a general methodology for embedding modern machine learning libraries within existing neutronic analysis frameworks.

Nuclear Criticality Safety Program (NCSP)↗

Unstructured clinical notes within the 24 hours since admission predict short, mid & long-term mortality in adult ICU patients

Mortality prediction for intensive care unit (ICU) patients is crucial for improving outcomes and efficient utilization of resources. Accessibility of electronic health records (EHR) has enabled data-driven predictive modeling using machine learning. However, very few studies rely solely on unstructured clinical notes from the EHR for mortality prediction. In this work, we propose a framework to predict short, mid, and long-term mortality in adult ICU patients using unstructured clinical notes from the MIMIC III database, natural language processing (NLP), and machine learning (ML) models. Depending on the statistical description of the patients’ length of stay, we define the short-term as 48-hour and 4-day period, the mid-term as 7-day and 10-day period, and the long-term as 15-day and 30-day period after admission. We found that by only using clinical notes within the 24 hours of admission, our framework can achieve a high area under the receiver operating characteristics (AU-ROC) score for short, mid and long-term mortality prediction tasks. The test AU-ROC scores are 0.87, 0.83, 0.83, 0.82, 0.82, and 0.82 for 48-hour, 4-day, 7-day, 10-day, 15-day, and 30-day period mortality prediction, respectively. We also provide a comparative study among three types of feature extraction techniques from NLP: frequency-based technique, fixed embedding-based technique, and dynamic embedding-based technique. Lastly, we provide an interpretation of the NLP-based predictive models using feature-importance scores.

60 APPLIED LIFE SCIENCES↗

Towards a more general understanding of the algorithmic utility of recurrent connections

Lateral and recurrent connections are ubiquitous in biological neural circuits. Yet while the strong computational abilities of feedforward networks have been extensively studied, our understanding of the role and advantages of recurrent computations that might explain their prevalence remains an important open challenge. Foundational studies by Minsky and Roelfsema argued that computations that require propagation of global information for local computation to take place would particularly benefit from the sequential, parallel nature of processing in recurrent networks. Such “tag propagation” algorithms perform repeated, local propagation of information and were originally introduced in the context of detecting connectedness, a task that is challenging for feedforward networks. Here, we advance the understanding of the utility of lateral and recurrent computation by first performing a large-scale empirical study of neural architectures for the computation of connectedness to explore feedforward solutions more fully and establish robustly the importance of recurrent architectures. In addition, we highlight a tradeoff between computation time and performance and construct hybrid feedforward/recurrent models that perform well even in the presence of varying computational time limitations. We then generalize tag propagation architectures to propagating multiple interacting tags and demonstrate that these are efficient computational substrates for more general computations of connectedness by introducing and solving an abstracted biologically inspired decision-making task. Our work thus clarifies and expands the set of computational tasks that can be solved efficiently by recurrent computation, yielding hypotheses for structure in population activity that may be present in such tasks.

59 BASIC BIOLOGICAL SCIENCES↗

Exploring Randomly Wired Neural Networks for Climate Model Emulation

Exploring the climate impacts of various anthropogenic emissions scenarios is key to making informed decisions for climate change mitigation and adaptation. State-of-the-art Earth system models can provide detailed insight into these impacts but have a large associated computational cost on a per-scenario basis. This large computational burden has driven recent interest in developing cheap machine learning models for the task of climate model emulation. In this paper, we explore the efficacy of randomly wired neural networks for this task. We describe how they can be constructed and compare them with their standard feedforward counterparts using the ClimateBench dataset. Specifically, we replace the serially connected dense layers in multilayer perceptrons, convolutional neural networks, and convolutional long short-term memory networks with randomly wired dense layers and assess the impact on model performance for models with 1 million and 10 million parameters. We find that models with less-complex architectures see the greatest performance improvement with the addition of random wiring (up to 30.4% for multilayer perceptrons). Furthermore, of 24 different model architecture, parameter count, and prediction task combinations, only one had a statistically significant performance deficit in randomly wired networks relative to their standard counterparts, with 14 cases showing statistically significant improvement. We also find no significant difference in prediction speed between networks with standard feedforward dense layers and those with randomly wired layers. These findings indicate that randomly wired neural networks may be suitable direct replacements for traditional dense layers in many standard models.

54 ENVIRONMENTAL SCIENCES↗