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DOE OSTI2024

A High-Quality Workflow for Multi-Resolution Scientific Data Reduction and Visualization

Multi-resolution methods such as Adaptive Mesh Refinement (AMR) can enhance storage efficiency for HPC applications generating vast volumes of data. However, their applicability is limited and cannot be universally deployed across all applications. Furthermore, integrating lossy compression with multi-resolution techniques to further boost storage efficiency encounters significant barriers. To this end, we introduce an innovative workflow that facilitates high-quality multi-resolution data compression for both uniform and AMR simulations. Initially, to extend the usability of multi-resolution techniques, our workflow employs a compression-oriented Region of Interest (ROI) extraction method, transforming uniform data into a multi-resolution format. Subsequently, to bridge the gap between multi-resolution techniques and lossy compressors, we optimize three distinct compressors, ensuring their optimal performance on multi-resolution data. These optimizations can improve the compression ratio of SOTA approaches by up to 3.3× under the same data quality loss. Lastly, we incorporate an advanced uncertainty visualization method into our workflow to understand the potential impacts of lossy compression. Experimental evaluation demonstrates that our workflow achieves significant compression quality improvements.

Wang, Daoce↗

DOE OSTI2023

Model-Based Reconstruction for Multi-Frequency Collimated Beam Ultrasound Systems

Collimated beam ultrasound systems are a technology for imaging inside multi-layered structures such as geothermal wells. These systems work by using a collimated narrow-band ultrasound transmitter that can penetrate through multiple layers of heterogeneous material. A series of measurements can then be made at multiple transmit frequencies. However, commonly used reconstruction algorithms such as Synthetic Aperture Focusing Technique (SAFT) tend to produce poor quality reconstructions for these systems both because they do not model collimated beam systems and they do not jointly reconstruct the multiple frequencies. Here, in this article, we propose a multi-frequency ultrasound model-based iterative reconstruction (UMBIR) algorithm designed for multi-frequency collimated beam ultrasound systems. The combined system targets reflective imaging of heterogeneous, multi-layered structures. For each transmitted frequency band, we introduce a physics-based forward model to accurately account for the propagation of the collimated narrow-band ultrasonic beam through the multi-layered media. We then show how the joint multi-frequency UMBIR reconstruction can be computed by modeling the direct arrival signals, detector noise, and incorporating a spatially varying image prior. Results using both simulated and experimental data indicate that multi-frequency UMBIR reconstruction yields much higher reconstruction quality than either single frequency UMBIR or SAFT.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

srMO-BO-3GP: A sequential regularized multi-objective Bayesian optimization for constrained design applications using an uncertain Pareto classifier

Bayesian optimization (BO) is an efficient and flexible global optimization framework that is applicable to a very wide range of engineering applications. To leverage the capability of the classical BO, many extensions, including multi-objective, multi-fidelity, parallelization, and latent-variable modeling, have been proposed to address the limitations of the classical BO framework. In this work, we propose a novel multi-objective BO formalism, called srMO-BO-3GP, to solve multi-objective optimization problems in a sequential setting. Three different Gaussian processes (GPs) are stacked together, where each of the GPs is assigned with a different task. The first GP is used to approximate a single-objective computed from the multi-objective definition, the second GP is used to learn the unknown constraints, and the third one is used to learn the uncertain Pareto frontier. At each iteration, a multi-objective augmented Tchebycheff function is adopted to convert multi-objective to single-objective, where the regularization with a regularized ridge term is also introduced to smooth the single-objective function. Finally, we couple the third GP along with the classical BO framework to explore the convergence and diversity of the Pareto frontier by the acquisition function for exploitation and exploration. The proposed framework is demonstrated using several numerical benchmark functions, as well as a thermomechanical finite element model for flip-chip package design optimization.

42 ENGINEERING↗

DOE OSTI2021

Data association algorithm for large-scale multi-object tracking with complex interactions

We present an online multi-object tracking algorithm to track multiple objects across a large number of image frames. Our work is motivated by the need to study evolution of nanoscale objects by transmission electron microscopy. The proposed approach is based on the existing multi-way data association tracking algorithm that is capable of tracking interacting objects with complex behaviors (i.e., merge, split, overlap, and appearance or disappearance). The multi-way data association is an offline algorithm to associate objects across all image frames at one step with a global optimization, which does not scale very well for large number of image frames. The proposed online tracking algorithm processes image frames as they arrive by detecting all objects in the newly arrived image frame and making the associations of the objects to those detected from the previous frame by the multi-way data association. This frameby-frame association scheme can cause fragmented traces of the objects that are occasionally misdetected for some image frames. We overcome this issue by allowing previously unassociated objects to be associated when the objects reappear within a fixed number of future image frames, namely the frame-delayed association. We combine the multi-way data association with the frame-delayed association to be able to track interacting objects with accurate handling of object disappearance events. The proposed method is validated through applications to simulated multi-object tracking problem and a real multi-object tracking problem. Here, the outcome of the proposed method is compared with four state-of-the-art algorithms.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Developing Multi-Gene CRISPRa/I Programs to Accelerate DBTL Cycles in ABF Hosts Engineered for Chemical Production (CRADA 468)

Bacterial metabolism is comprised of large and complex gene networks that can produce valuable chemical products. Sophisticated organism engineering efforts are required to optimize production of high-value compounds from these networks. In principle, synthetic multi-gene transcriptional programs could be constructed to reengineer these networks for efficient industrial chemical production. In practice, however, our incomplete ability to understand and model the underlying networks, combined with our limited ability to predictably control the expression of multiple genes makes achieving this goal difficult. To overcome these challenges, we will combine new CRISPR-Cas multi-gene expression programs with computational modeling, machine learning, and multi-omics data to enhance the efficacy of design-build-test-learn (DBTL) cycles. For industrially promising microorganisms in early stages of development, creating technologies for rapidly engineering complex multi-gene programs could be transformative for accelerating data- and model-driven strain design. New CRISPR-Cas tools allow programmable gene activation (CRISPRa) or repression (CRISPRi) at multiple genes simultaneously, using the catalytically inactive Cas9 protein (dCas9) with guide RNAs that recognize DNA targets through predictable Watson-Crick base pairing. To enable accelerated DBTL cycles, we will combine these technologies with advanced Agile BioFoundry (ABF) capabilities for multi-omics data collection and machine learning. We will demonstrate the immediate applicability of these tools by rapidly improving the production of an industrial aromatic in multiple ABF organisms. We recently identified and optimized new transcriptional activators that can be linked to programmable CRISPR-Cas DNA binding domains to activate gene expression in E. coli. We can now use these CRISPRa tools as generalizable trans-acting regulators for combinatorial multi-gene expression tuning that can be easily transferred to new pathways and networks without additional genome engineering. We anticipate these tools will also transfer to new hosts. We have recently found that CRISPRa systems developed in E. coli can be readily ported to Pseudomonas putida, suggesting that multi-gene CRISPRa/i programs for diverse ABF organisms may be within reach.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Modular, multi-channel, interleaved power converters

A multi-phase power converter includes two or more multi-phase, bi-directional, multi-level, switching power converter subcircuits, connected in parallel at respective AC and DC sides, so as to provide a multi-channel, bi-directional, multi-level configuration. The AC sides of the switching converter subcircuits are directly coupled to one another and to a multi-phase AC input via series interface reactors, and the DC sides of the switching converter subcircuits are directly connected to one another and to a common split-capacitor bank at each level of the multi-level outputs of the switching converter subcircuits. A control circuit is configured to selectively control one or more switching semiconductor devices in each of the switching converter subcircuits. In some embodiments, the control circuit includes a closed-loop zero-sequence controller and a zero-sequence generator configured to eliminate circulating current among the switching converter subcircuits and to balance voltages across levels of the common split-capacitor bank.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Multi-material hydrodynamics with algebraic sharp interface capturing

A finite volume method for Eulerian multi-material hydrodynamics with sharp interface capturing is presented here. The pressure-temperature non-equilibrium multi-material system with finite-rate pressure relaxation in mixed-cells is considered here. This pressure closure facilitates material-property-dependent pressure relaxation, rather than instantaneous pressure equilibration, which in turn allows the use of unsplit high-order time-integrators. A modified tangent of hyperbola for interface capturing (THINC) method is used to reconstruct multi-material (> 2) interfaces, on three-dimensional unstructured meshes. A simple modification which extends the THINC reconstruction to interfaces between more than two materials is proposed. It is demonstrated that the modified THINC can capture multi-material interfaces within 2–4 tetrahedral cells. Since no geometric reconstructions are required by the THINC method, the presented multi-material method is algorithmically simple, and computationally efficient. Consistent reconstructions of conserved quantities at material interfaces ensure that conservation and closure laws are satisfied at the discrete level. Through a suite of test problems solved on unstructured meshes, it is demonstrated that the presented method is a promising candidate for accurate and efficient multi-material hydrodynamics computations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Multi-fidelity Fourier neural operator for fast modeling of large-scale geological carbon storage

Deep learning-based surrogate models have been widely applied in geological carbon storage (GCS) problems to accelerate the prediction of reservoir pressure and CO2 plume migration. Large amounts of data from physics-based numerical simulators are required to train a model to accurately predict the complex physical behaviors associated with this process. In practice, the available training data are always limited in large-scale 3D problems due to the high computational cost. Therefore, we propose to use a multi-fidelity Fourier neural operator (FNO) to solve large-scale GCS problems with more affordable multi-fidelity training datasets. FNO has a desirable grid-invariant property, which simplifies the transfer learning procedure between datasets with different discretization. Here, we first test the model efficacy on a GCS reservoir model being discretized into 110 k grid cells. The multi-fidelity model can predict with accuracy comparable to a high-fidelity model trained with the same amount of high-fidelity data with 81% less data generation costs. We further test the generalizability of the multi-fidelity model on a same reservoir model with a finer discretization of 1 million grid cells. This case was made more challenging by employing high-fidelity and low-fidelity datasets generated by different geostatistical models and reservoir simulators. We observe that the multi-fidelity FNO model can predict pressure fields with reasonable accuracy even when the high-fidelity data are extremely limited. The findings of this study can help for better understanding of the transferability of multi-fidelity deep learning surrogate models.

58 GEOSCIENCES↗

DOE OSTI2023

Review of multi-fidelity models

Multi-fidelity models provide a framework for integrating computational models of varying complexity, allowing for accurate predictions while optimizing computational resources. These models are especially beneficial when acquiring high-accuracy data is costly or computationally intensive. This review offers a comprehensive analysis of multi-fidelity models, focusing on their applications in scientific and engineering fields, particularly in optimization and uncertainty quantification. It classifies publications on multi-fidelity modeling according to several criteria, including application area, surrogate model selection, types of fidelity, combination methods and year of publication. The study investigates techniques for combining different fidelity levels, with an emphasis on multi-fidelity surrogate models. Here this work discusses reproducibility, open-sourcing methodologies and benchmarking procedures to promote transparency. The manuscript also includes educational toy problems to enhance understanding. Additionally, this paper outlines best practices for presenting multi-fidelity-related savings in a standardized, succinct and yet thorough manner. The review concludes by examining current trends in multi-fidelity modeling, including emerging techniques, recent advancements, and promising research directions.

42 ENGINEERING↗

DOE OSTI2021

Multi-objective Eco-Routing Model Development and Evaluation for Battery Electric Vehicles.

This paper develops a multi-objective eco-routing algorithm (combined eco- and travel time-optimum routing) for battery electric vehicles (BEVs) and internal combustion engine vehicles (ICEVs) and investigates the network-wide impacts of the proposed multi-objective Nash optimum (user equilibrium) traffic assignment on a large-scale network. Eco-routing is a technique that finds the most energy efficient route. ICEV and BEV energy consumption patterns are significantly different with regard to their sensitivity to driving cycles. Unlike ICEVs, BEVs are more energy efficient on low-speed arterial trips compared to highway trips. Different energy consumption patterns require different eco-routing strategies for ICEVs and BEVs. This study found that single objective eco-routing could significantly reduce the energy consumption of BEVs but also significantly increase their average travel time. Consequently, the study developed a multi-objective routing model (eco- and travel time-routing) to improve both energy and travel time measures. The model introduced a link cost function that uses the specification of the value of time and the cost of fuel/energy. The simulation study found that multi-objective routing could reduce the BEV energy consumption by 13.5%, 14.2%, 12.9%, and 10.7%, as well as ICEV fuel consumption by 0.1%, 4.3%, 3.4%, and 10.6% for “not congested, “slightly congested,” “moderately congested,” and “highly congested” conditions, respectively. The study also found that multi-objective user equilibrium routing reduced the average vehicle travel time by up to 10.1% compared to the standard user equilibrium traffic assignment for highly congested conditions, producing a solution closer to the system optimum traffic assignment. The results indicate that the proposed multi-objective eco-routing strategy can reduce vehicle fuel/energy consumption effectively with minimum impacts on travel times for both BEVs and ICEVs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Simulating Atmospheric Processes in Earth System Models and Quantifying Uncertainties With Deep Learning Multi‐Member and Stochastic Parameterizations

Abstract Deep learning is a powerful tool to represent subgrid processes in climate models, but many application cases have so far used idealized settings and deterministic approaches. Here, we develop stochastic parameterizations with calibrated uncertainty quantification to learn subgrid convective and turbulent processes and surface radiative fluxes of a superparameterization embedded in an Earth System Model (ESM). We explore three methods to construct stochastic parameterizations: (a) a single Deep Neural Network (DNN) with Monte Carlo Dropout; (b) a multi‐member parameterization; and (c) a Variational Encoder Decoder with latent space perturbation. We show that the multi‐member parameterization improves the representation of convective processes, especially in the planetary boundary layer, compared to individual DNNs. The respective uncertainty quantification illustrates that methods (b) and (c) are advantageous compared to a dropout‐based DNN parameterization regarding the spread of convective processes. Hybrid simulations with our best‐performing multi‐member parameterizations remained challenging and crash within the first days. Therefore, we develop a pragmatic partial coupling strategy relying on the superparameterization for condensate emulation. Partial coupling reduces the computational efficiency of hybrid Earth‐like simulations but enables model stability over 5 months with our multi‐member parameterizations. However, our hybrid simulations exhibit biases in thermodynamic fields and differences in precipitation patterns. Despite this, the multi‐member parameterizations enable improvements in reproducing tropical extreme precipitation compared to a traditional convection parameterization. Despite these challenges, our results indicate the potential of a new generation of multi‐member machine learning parameterizations leveraging uncertainty quantification to improve the representation of stochasticity of subgrid effects.

Behrens, Gunnar [Deutsches Zentrum für Luft‐ und R↗

DOE OSTI2026

Multi-material direct ink writing and co-sintering of gadolinium oxide – zirconium oxide components

Methods for fabrication of multi-material or functionally graded ceramic composite architectures are of interest for numerous applications. However, conventional co-sintering of multi-material ceramic parts is a challenge because differences in the sintering behavior of the two materials leads to interfacial strain and, ultimately, component failure. Direct ink writing (DIW) is an extrusion-based additive manufacturing process that excels at multi-material printing because multiple extrusion nozzles can be installed on the same gantry system. Furthermore, the use of DIW as a method to fabricate multi-material ceramic green bodies offers an additional variable for controlling and potentially matching sintering kinetics in the slurry formulation used for two dissimilar feedstocks. In the work documented in this manuscript, we explored two strategies to successfully co-sinter multi-material ceramic oxides: slurry optimization to match sintering kinetics and material gradients to step from one material to another. This manuscript also quantifies the allowable mismatch that avoids part cracking in solid solution forming multi-material systems and discusses best strategies to reduce mismatch during co-sintering. Inks composed of gadolinium oxide (Gd 2 O 3 ) and zirconium oxide (ZrO 2 ), a surrogate for uranium oxide (UO 2 ), were thermally matched, which resulted in a sintering mismatch reduction of over 10%. It was found that ~1% mismatch is tolerable during debind cycles and that ~5% mismatch is manageable during sintering cycles after slurry formulations are optimized to match the sintering behavior. Use of continuous gradients is shown to reduce sintering mismatch, although geometric resolution may be lost due to solid solution formation.

Snarr, Patrick L. [Oak Ridge National Laboratory (↗

DOE OSTI2021

Multi-objective Eco-Routing Model Development and Evaluation for Battery Electric Vehicles

This paper develops a multi-objective eco-routing algorithm (eco- and travel time-optimum routing) for battery electric vehicles (BEVs) and internal combustion engine vehicles (ICEVs) and investigates the network-wide impacts of the proposed multi-objective Nash optimum (user equilibrium) traffic assignment on a large-scale network. Unlike ICEVs, BEVs are more energy efficient on low-speed arterial trips compared with highway trips. Different energy consumption patterns require different eco-routing strategies for ICEVs and BEVs. This study found that single-objective eco-routing could significantly reduce the energy consumption of BEVs but also significantly increase their average travel time. Consequently, the study developed a multi-objective routing model (eco- and travel time-routing) to improve both energy and travel time measures. The model introduced a link cost function that uses the specification of the value of time and the cost of fuel/energy. The simulation study found that multi-objective routing could reduce BEV energy consumption by 13.5%, 14.2%, 12.9%, and 10.7%, as well as ICEV fuel consumption by 0.1%, 4.3%, 3.4%, and 10.6% for “not congested, “slightly congested,”“moderately congested,” and “highly congested” conditions, respectively. The study also found that multi-objective user equilibrium routing reduced the average vehicle travel time by up to 10.1% compared with the standard user equilibrium traffic assignment for highly congested conditions, producing a solution closer to the system optimum traffic assignment. The results indicate that the proposed multi-objective eco-routing strategy can reduce vehicle fuel/energy consumption effectively with minimum impacts on travel times for both BEVs and ICEVs.

Engineering↗

DOE OSTI2023

Arrays of glass wedges for multi-dimensional optical diagnostics

There is a common need in the advancement of optical diagnostic techniques to increase the dimensionality of measurements. For example, point measurements could be improved to multi-point, line, planar, volumetric, or time-resolved volumetric measurements. In this work, a unique optical element is presented to enable multi-dimensional measurements, namely, an array of glass wedges. A light source is passed through the wedges, and different portions of the illumination are refracted by different amounts depending on the glass wedge angle. Subsequent optics can be used to focus the light to multiple points, lines, or planes. Basic characterization of a glass wedge array is presented. Additional wedge-array configurations are discussed, including the use of a periodic intensity mask for multi-planar measurements via structured illumination. The utility of this optical element is briefly demonstrated in (a) multi-planar flame particulate measurements, (b) multi-point femtosecond-laser electronic excitation tagging for flow velocimetry, and (c) multi-line nitric oxide molecular tagging velocimetry in a hypersonic shock-tunnel. One significant advantage of this optical component is its compatibility with high-energy laser sources, which may be a limiting factor with other beam-splitting or beam-forming elements such as some diffractive optics. Additionally, an array of glass wedges is simple and easily customizable compared to other methods for forming multiple closely spaced illumination patterns. In conclusion, suggestions for further development and applications are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Ranking Biological Features in Soil-Based Microbial Multi-Omics Data with Integration Modeling

Distinguishing the most important features (e.g. proteins, metabolites, etc.) per group (e.g. control and treatment) is a critical challenge in feature-rich multi-omics experiments, especially in soil data. Traditional feature identification and ranking approaches, such as differential expression, are based on single omics and thus not directly translatable to multi-omics experiments. Here, 5 multi-omics integration models (DIABLO, JACA, MOFA, MultiMLP, and SLIDE) that were not explicitly built for soil data applications were tested using a soil-based multi-omics experiment. The data were obtained from an experimental setup of an autoclaved soil system inoculated with 8 bacteria and using chitin as the carbon source and including samples collected at 0- (control), 4-, 8-, and 12-weeks post-inoculation. The omics data included metaproteomics, 16S rRNA sequencing, and LC-MS/MS metabolomics (in positive and negative mode). Each multi-omics integration model was implemented, and top features were compared to differential univariate statistics per omic type, demonstrating that integration approaches cut the potential number of top features from 2957 identified by differential statistics to 13-224 (a 99.6% to 92.4% reduction). Interestingly, most top features across integration models were not shared; though, scaling and averaging ranks across models shared similar patterns. This work highlights the usefulness of multi-omics integration models in soil-based microbial studies and the power of using multiple integration models together to interpret results.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Detection of multi-modal Doppler spectra – Part 1: Establishing characteristic signals in radar moment data

Vertically pointing millimeter-wavelength radars provide a wealth of information about cloud and precipitation particle properties. Doppler spectral data can inform on how particles of varying vertical velocities contribute to the total backscattered power observed. It is more computationally cost effective to process moment data instead of spectra data, but doing so leaves valuable information on the cutting room floor. To confidently identify a multi-modal spectra event, in which two or more modes are present within a layer, Doppler spectral data are essential. This means long-term identification of layers featuring multi-modal spectra can be cost prohibitive. To address this, we explore three multi-modal spectra cases from winter precipitation events to determine characteristic signatures of these layers in the moment data averaged over short time periods (∼ 145 s) and explore how these layers differ from the rest of the vertical profiles. We find that the mean spectrum width and the standard deviation of mean Doppler velocity can be used to determine whether or not a layer is multi-modal. In particular, multi-modal layers in mixed-phase and ice clouds feature larger mean spectrum width (exceeding 0.17 m s −1 ) and smaller standard deviation of the mean Doppler velocity (below 0.1 m s −1 ). In Part 1 of this study, the identification criteria and methods are described. In Part 2 (Wugofski and Kumjian, 2025), we perform a verification of the method for three years of vertically pointing radar data, and explore the meteorological conditions associated with identified multi-modal spectral events.

Wugofski, Sarah [Pennsylvania State Univ., Univers↗

DOE OSTI2022

Multi-modular capacitive wireless power transfer circuit and related techniques

A high performance kilowatt-scale large air-gap multi-modular capacitive wireless power transfer (WPT) system is provided for electric vehicle (EV) charging. In one particular implementation, the multi-modular system achieves high power transfer while maintaining fringing electric fields within prescribed safety limits. The fringing fields are reduced using near-field phased-array field-focusing techniques, wherein the adjacent modules of the multi-modular system are out-phased with respect to one another. The inter-module interactions in this multi-modular system can be modeled, and an approach to eliminate these interactions in a practical EV charging environment is provided. To illustrate one example implementation, a prototype 1.2-kW 6.78-MHz 12-cm air-gap multi-modular capacitive WPT system comprising two 600-W modules is provided. This prototype system achieves 21.2 kW/m2 power transfer density and a peak efficiency of 89.8%. This multi-modular system also achieves a fringing field reduction of 50% compared to its individual modules.

Afridi, Khurram K.↗

DOE OSTI2024

Predicting Drug Effects from High-dimensional Asymmetric Drug Data Sets using Graph Neural Networks: A Comprehensive Analysis of Multi-target Drug Effect Prediction

Graph neural networks (GNNs) have emerged as one of the most effective Machine learning (ML) techniques for drug effect prediction from drug molecular graphs. Despite having immense potential, GNN models lack performance when using data sets that contain high dimensional asymmetrically co-occurrent drug effects as targets with complex correlations between them. Training individual learning models for each drug effect and incorporating every prediction result for a wide spectrum of drug effects is beyond practicality. Such an implication provides a testbed to address this challenge as multi-target prediction problems, aiming to predict all drug effects at a time. We develop standard and hybrid graph neural networks (GNNs)to perform two separate tasks that are multi-regression for continuous values and multi-label classification for categorical values contained in our data sets. Since this step makes the target data even more sparse and introduces asymmetric label co-occurrence, the learning of multi-label classification models becomes difficult and heavily impacts the GNN's performance. To address these challenges, we propose a new data oversampling technique to improve multi-label classification performances on all the given imbalanced molecular graph data sets. Using the technique, we improve the data imbalance ratio of the drug effects better than before while protecting the data set's integrity. Finally, we evaluate multi-label classification performance using the best-performant hybrid GNN model on all the oversampled data sets obtained from the proposed oversampling technique. These results outperform those of other ML models including GNN models when they are trained on the original data sets or oversampled data sets using MLSMOTE (a well-known oversampling technique) in all evaluation metrics precision, recall, and F1 score by a significant margin.

Bose, Avishek [ORNL]↗