Publications

Kelley, B., Rajamanickam, S., & Rajamanickam, S. (2021). Graph Coarsening Techniques for GPUs and Manycore CPUs [Conference Presenation]. https://doi.org/10.2172/1854071

Fox, J.S., Zhao, B., Rajamanickam, S., Ramprasad, R., Songle, L., & Songle, L. (2021). Concentric Spherical GNN for 3D Representation Learning. https://doi.org/10.2172/1772205

Dunlavy, D.M. (2021). Questa High Performance Data Analytics [Presentation]. https://www.osti.gov/biblio/1855745

Plimpton, S.J., Thompson, A.P., Wood, M., & Wood, M. (2021). LAMMPS as a tool in materials modeling workflows [Conference Presenation]. https://doi.org/10.2172/1853877

Trask, N.A. (2021). Designing convergent and structure preserving architectures for SciML [Presentation]. https://www.osti.gov/biblio/1854079

Stanek, L.J., Clay, R.C., Dharma-Wardana, M.W.C., Wood, M.A., Beckwith, K., Murillo, M.S., & Murillo, M.S. (2021). Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas. Physics of Plasmas, 28(3). https://doi.org/10.1063/5.0040062

Garg, R., Qin, E., Martinez, F.M., Guirado, R., Jain, A., Abadal, S., Abellan, J.L., Acacio, M.E., Alarcon, E., Rajamanickam, S., Krishna, T., & Krishna, T. (2021). A Taxonomy for Classification and Comparison of Dataflows for GNN Accelerators. https://doi.org/10.2172/1817326

Turner, D.Z., Lehoucq, R.B., Reu, P.L., & Reu, P.L. (2021). The Effect of the Ill-posed Problem on Quantitative Error Assessment in Digital Image Correlation. Experimental Mechanics, 61(3), pp. 609-621. https://doi.org/10.1007/s11340-017-0360-5

Eldred, C., Taylor, M.A., Norman, M., & Norman, M. (2021). Extending TRiSK with Higher-Order Hodge Stars and WENO/FCT Advection [Conference Presenation]. https://doi.org/10.2172/1854445

Kouri, D.P. (2021). Risk-Adapted Design of Experiments for High-Consequence Applications [Presentation]. https://www.osti.gov/biblio/1856305

Ivie, J.A., Tracy, L.A., Mendez Granado, J.P., Gao, X., Anderson, E.M., Schmucker, S.W., de Campbell, A., Scrymgeour, D., Katzenmeyer, A.M., Ward, D., Lu, T., Misra, S., & Misra, S. (2021). Room Temperature Operation of Donor-Based Atomically Precise Devices [Conference Presenation]. https://doi.org/10.2172/1854693

Bachman, W.B. (2021). Geospatial-Temporal Semantic Graphs for Image Analytics [Presentation]. https://www.osti.gov/biblio/1856313

Feinberg, B., Rodrigues, A., Marinella, M., Agarwal, S., & Agarwal, S. (2021). Enabling Guaranteed Correctness and Leading Edge Performance under Radiation with a Heterogeneous System [Conference Presenation]. https://doi.org/10.2172/1856761

Brickson, M.I., Campbell, Q.T., Ivie, J.A., Bachman, W.B., Schultz, P.A., Muller, R.P., Bussmann, E., Baczewski, A.D., Mounce, A.M., Misra, S., & Misra, S. (2021). Signatures of missing donors in transport through atomically precise P donor chains in Si [Conference Presenation]. https://doi.org/10.2172/1854311

Cyr, E.C. (2021). Training Deep Neural Networks using Layer-Parallelism [Presentation]. https://www.osti.gov/biblio/1882375

Porter, N.W., Maupin, K.A., Swiler, L.P., Mousseau, V.A., & Mousseau, V.A. (2021). Validation Metrics for Fixed Effects and Mixed-Effects Calibration. Journal of Verification, Validation and Uncertainty Quantification, 6(1). https://doi.org/10.1115/1.4049534

Smith, Z.J., Darling, M.C., Stracuzzi, D.J., Doak, J.E., Smith, M.A., Bickel, J.E., & Bickel, J.E. (2021). Optimizing Machine Learning Predictions with Prediction Uncertainty [Conference Poster]. https://doi.org/10.2172/1860307

Trask, N.A. (2021). A data-driven exterior calculus for model discovery [Conference Presenation]. https://doi.org/10.2172/1853865

Thompson, A.P. (2021). Generalization of SNAP to Arbitrary Machine-Learning Interatomic Potentials in LAMMPS [Conference Presenation]. https://doi.org/10.2172/1856085

Schultz, P.A., van Ginhoven, R.M., Edwards, A.H., & Edwards, A.H. (2021). The mystery of the missing neutral Si vacancy in 3C-SiC resolved [Conference Presenation]. https://doi.org/10.2172/1855928

Rohan, J.N., Nguyen, A., Feinberg, B., Agarwal, S., Marinella, M., Forbes, T., Kulkarni, J., & Kulkarni, J. (2021). Analog-Domain Computation for Solving Numerical Systems [Presentation]. https://www.osti.gov/biblio/1856078

Staid, A. (2021). North American Energy Resilience Model (NAERM) [Presentation]. https://www.osti.gov/biblio/1855927

Loe, J.A., Glusa, C., Yamazaki, I., Boman, E.G., Rajamanickam, S., & Rajamanickam, S. (2021). Multiprecision Krylov Solvers in Kokkos and Belos [Conference Presenation]. https://doi.org/10.2172/1854310

Olivier, S.L., Brightwell, R.B., Ferreira, K., Grant, R., Levy, S.L.N., Bachman, W.B., Younge, A.J., & Younge, A.J. (2021). SNL ATDM Software Ecosystem Operating Systems and On-Node Runtime [Presentation]. https://www.osti.gov/biblio/1861479

Landahl, A.J. (2021). 2021 APS March Meeting: The surface code on the rhombic dodecahedron [Conference Presenation]. https://doi.org/10.2172/1855715

Speed, A., Wheeler, J.W., Russell, J., Sanchez, D.N., Silva, A.R., Carey Chavez, A.C., & Carey Chavez, A.C. (2021). CHARACTERIZING HUMAN PERFORMANCE: DETECTING TARGETS AT HIGH FALSE ALARM RATES [Conference Paper]. https://www.osti.gov/biblio/1860299

Corley, C., Stracuzzi, D.J., & Stracuzzi, D.J. (2021). AI Training for DOE Leadership [Presentation]. https://www.osti.gov/biblio/1860304

Sondak, D., Smith, T.M., Pawlowski, R.P., Conde, S., Shadid, J.N., & Shadid, J.N. (2021). High Rayleigh number variational multiscale large eddy simulations of Rayleigh-Bénard convection. Mechanics Research Communications, 112. https://doi.org/10.1016/j.mechrescom.2020.103614

Razavi, S., Jakeman, A., Saltelli, A., Iooss, B., Borgonovo, E., Plischke, E., Lo Piano, S., Iwanaga, T., Becker, W., Tarantola, S., Guillaume, J.H.A., Jakeman, J.D., Gupta, H., Melillo, N., Rabitti, G., Chabridon, V., Duan, Q., Sun, X., Smith, S., … Maier, H.R. (2021). The Future of Sensitivity Analysis: An essential discipline for systems modeling and policy support. Environmental Modelling and Software, 137. https://doi.org/10.1016/j.envsoft.2020.104954

Stanek, L.J., Clay, R.C., Dharma-Wardana, M.W.C., Wood, M.A., Beckwith, K., Murillo, M.S., & Murillo, M.S. (2021). Efficacy of the radial pair potential approximation for molecular dynamics simulations in warm dense plasmas [Conference Presenation]. https://doi.org/10.2172/1856473

Ellis, J.A., Rajamanickam, S., Modine, N.A., Thompson, A.P., Stephens, J.A., Cangi, A., & Cangi, A. (2021). Accelerating Multiscale Materials Modeling with Machine Learning [Conference Presenation]. https://doi.org/10.2172/1853873

Wood, M.A., Sievers, C., Thompson, A.P., Lubbers, N., Danny, P., & Danny, P. (2021). Building a Better Database to Learn From; Application to Interatomic Potentials [Conference Presenation]. https://doi.org/10.2172/1853859

Severa, W., Aimone, J.B., Vineyard, C.M., Musuvathy, S., Ho, Y., Kane, Z.A., Reeder, L., & Reeder, L. (2021). Platform-Agnostic Neural Algorithm Composition using Fugu [Conference Presenation]. https://doi.org/10.2172/1856292

Bachman, W.B., Jones, J.L., Newton, B.D., Wisniewski, K.L., Wilson, A.T., Ginaldi, M.J., Waddell, C.A., Goss, K., Ward, K.J., & Ward, K.J. (2021). Large-Scale Trajectory Analysis via Feature Vectors. https://doi.org/10.2172/1770825

Moon, G., Rajamanickam, S., & Rajamanickam, S. (2021). Mixed-Precision Schemes for Linear Algebra Kernels on GPUs [Conference Presenation]. https://doi.org/10.2172/1854428

Berger-Vergiat, L., Hu, J.J., Glusa, C., Siefert, C., & Siefert, C. (2021). Portability of Nalu-Wind using Trilinos and Kokkos Libraries [Conference Presenation]. https://doi.org/10.2172/1854321

Ibanez-Granados, D.A. (2021). Revolutionizing Component Design with LGR [Presentation]. https://www.osti.gov/biblio/1854432

Russo, A., Rudinger, K.M., Morrison, B., Baczewski, A.D., & Baczewski, A.D. (2021). Evaluating energy differences on a quantum computer with robust phase estimation [Conference Presenation]. https://doi.org/10.2172/1855915

Hart, J.L., Gilmore, S., Gremaud, P., Olsen, C.H., Mehlsen, J., Olufsen, M.S., & Olufsen, M.S. (2021). Classification of orthostatic intolerance through data analytics. Medical and Biological Engineering and Computing, 59(3), pp. 621-632. https://doi.org/10.1007/s11517-021-02314-0

Devine, K., Danielson, G.C., Fuller, T.J., Hu, J.J., Kelley, B., Kim, K., Siefert, C., Smith, T.A., & Smith, T.A. (2021). Removal of the UVM Requirement from Tpetra: MultiVector and BlockMultiVector [Presentation]. https://www.osti.gov/biblio/1854709

Peterson, K. (2021). Machine Learning & Global Sensitivity Analysis to Investigate Arctic Sea Ice Loss [Presentation]. https://www.osti.gov/biblio/1855919

Magann, A.B., Rudinger, K.M., Grace, M.D., Sarovar, M., & Sarovar, M. (2021). Lyapunov control-inspired protocol for quantum optimization [Conference Presenation]. https://doi.org/10.2172/1855317

Adams, B.M., Stephens, J.A., & Stephens, J.A. (2021). Dakota: Uncertainty Quantification and Beyond [Presentation]. https://www.osti.gov/biblio/1856466

Safta, C., Sargsyan, K., Jakeman, J.D., Gorodetsky, A.A., & Gorodetsky, A.A. (2021). Low-Rank Tensor Network Approximations for Earth System Model [Conference Presenation]. https://doi.org/10.2172/1854317

Harper, G.B. (2021). Non-Invasive Multigrid for Semi-Structured Grids [Conference Presenation]. https://doi.org/10.2172/1860309

Trask, N.A. (2021). Convergent and structure preserving architectures for SciML [Presentation]. https://www.osti.gov/biblio/1856094

Loe, J.A., Glusa, C., Yamazaki, I., Boman, E.G., Rajamanickam, S., & Rajamanickam, S. (2021). Experimental Evaluation of Multiprecision Strategies for GMRES on GPUs [Conference Paper]. https://doi.org/10.1109/IPDPSW52791.2021.00078

Chow, M.N.H., Little, B.J., Parazzoli, L.P., Ruzic, B., Brif, C., Jau, Y., Yale, C.G., Lobser, D., Revelle, M., Hogle, C.W., Wilson, J., Clark, S.M., & Clark, S.M. (2021). Robust Atomic Entanglement for Sensing and Computing [Presentation]. https://www.osti.gov/biblio/1861269

Patel, R., Trask, N.A., Cyr, E.C., & Cyr, E.C. (2021). Multiscale training for Physics-informed Neural Networks [Conference Presenation]. https://doi.org/10.2172/1861255

Hughes, C. (2021). SST - llyr Development Update [Presentation]. https://www.osti.gov/biblio/1856480

Grant, R. (2021). Co-design of System Software for Compute Accelerators and SmartNICs [Conference Presenation]. https://doi.org/10.2172/1855922

Bachman, W.B., Wisniewski, K.L., Ward, K.J., Khanna, K., & Khanna, K. (2021). TAFI/Kebab End of Project Report. https://doi.org/10.2172/1779606

Ebeida, M. (2021). Toward Linear Programming in Strongly Polynomial Time [Presentation]. https://www.osti.gov/biblio/1856315

Rudinger, K.M., Hogle, C.W., Naik, R., Hashim, A., Lobser, D., Santiago, D., Grace, M.D., Nielsen, E., Proctor, T.J., Seritan, S.K., Clark, S.M., Blume-Kohout, R.J., Siddiqi, I., Young, K.C., & Young, K.C. (2021). Simultaneous Gate Set Tomography [Conference Presenation]. https://doi.org/10.2172/1855742

Demkowicz, L., Roberts, N.V., & Roberts, N.V. (2021). The DPG Method for the Convection-Reaction Problem Revisited. https://doi.org/10.2172/1772894

Lofstead, G.F., Duplyakin, D., & Duplyakin, D. (2021). Take Me to the Clouds Above: Bridging On Site HPC with Clouds for Capacity Workloads [Conference Paper]. https://www.osti.gov/biblio/1856762

Parekh, O. (2021). CIS External Review Lightning Presentation: Neuromorphic Graph Algorithms [Presentation]. https://www.osti.gov/biblio/1856083

Yale, C.G., Blain, M., Chow, M.N.H., Haltli, R., Hogle, C.W., Landahl, A.J., Lobser, D., Pehr, J., Revelle, M., Ruzic, B., van der Wall, J.W., Wilson, J., Clark, S.M., & Clark, S.M. (2021). Development of the Quantum Scientific Computing Open User Testbed (QSCOUT) [Conference Presenation]. https://doi.org/10.2172/1854707

Phillips, C.A., Chatter, M., Eckstein, J., Erturk, A., el-Kady, I.F., Gerbe, R., Kouri, D.P., Loughlin, W., Reinke, C.M., Rokkam, R., Ruzzene, M., Sugino, C., Swanson, C., van Bloemen Waanders, B.G., & van Bloemen Waanders, B.G. (2021). Parallel Solver Framework for Mixed-Integer PDE-Constrained Optimization. https://doi.org/10.2172/1771009

Huang, A., Trask, N.A., Gao, X., Reza, S., Wilcox, I.Z., Diaz, C.P., & Diaz, C.P. (2021). Extraction of Data-Driven Compact Models from High-Fidelity Semiconductor Simulations with Topological Data Analysis [Conference Presenation]. https://doi.org/10.2172/1854316

Vineyard, C.M. (2021). SEEK - Scoping neuromorphic architecture impact enabling advanced sensing capabilities [Conference Presenation]. https://doi.org/10.2172/1856093

Swiler, L.P. (2021). Epistemic Uncertainty: Computation and Usage [Conference Presenation]. https://doi.org/10.2172/1855744

Moreland, K. (2021). VTK-m: ECP Data Management Data Analytics and Visualization Overview [Presentation]. https://www.osti.gov/biblio/1859693

Tomas, I. (2021). Numerical schemes for hyperbolic-parabolic systems of conservation laws: compressible Euler and Navier-Stokes [Presentation]. https://www.osti.gov/biblio/1855563

Kuberry, P., Peterson, K., Bochev, P., & Bochev, P. (2021). Generalized Moving Least Squares (GMLS) with Clip and Assured Sum (CAAS) Post-processing for Earth System Remap [Conference Presenation]. https://doi.org/10.2172/1854070

Milewicz, R.M., Raybourn, E.M., Watson, G., Gonsiorowski, E., Rogers, D., Sims, B., Willenbring, J.M., & Willenbring, J.M. (2021). Enabling Developer Productivity with Software Process Improvement [Conference Presenation]. https://doi.org/10.2172/1861265

Patel, R., Trask, N.A., Wood, M.A., Cyr, E.C., & Cyr, E.C. (2021). A Physics-Informed Operator Regression Framework for Extracting Data-Driven Continuum Models [Conference Presenation]. https://doi.org/10.2172/1853856

Silling, S.A., Barr, C.M., Cooper, M., Lechman, J.B., Bufford, D.C., & Bufford, D.C. (2021). Inelastic peridynamic model for molecular crystal particles. Computational Particle Mechanics, 8, pp. 1005-1017. https://doi.org/10.1007/s40571-021-00389-y

Lewis, C., Hammond, S., Wilke, J., & Wilke, J. (2021). Codesign for the Masses. https://doi.org/10.2172/1769255

Lewis, C., Hughes, C., Hammond, S., Rajamanickam, S., & Rajamanickam, S. (2021). Using MLIR Framework for Codesign of ML Architectures Algorithms and Simulation Tools. https://doi.org/10.2172/1764336

Lee, K. (2021). Deep Conservation: A Latent-Dynamics Model for Exact Satisfaction of Physical Conservation Laws [Slides] [Conference Presenation]. https://doi.org/10.2172/1840096

Silling, S.A., Fermen-Coker, M.E., & Fermen-Coker, M.E. (2021). Peridynamic Model for Graphene Derived from Molecular Dynamics [Conference Presenation]. https://doi.org/10.2172/1847228

Vineyard, C.M. (2021). Sandia Labs Event-Sensing & Computation Interests [Presentation]. https://www.osti.gov/biblio/1847467

Siefert, C. (2021). A Cut-Based Coarsening Algorithm for Smoothed Aggregation Algebraic Multigrid [Conference Presenation]. https://doi.org/10.2172/1847463

Phipps, E.T., Johnson, N., Kolda, T.G., & Kolda, T.G. (2021). Generalized Canonical Polyadic Tensor Decompositions for Streaming Data [Conference Presenation]. https://doi.org/10.2172/1847210

Cusentino, M.A., Wood, M.A., Thompson, A.P., & Thompson, A.P. (2021). Development of Machine Learned SNAP Potentials for Studying Radiation Damage in Materials [Conference Presenation]. https://doi.org/10.2172/1847209

Portone, T., Swiler, L.P., Geraci, G., Eldred, M., & Eldred, M. (2021). Application of Multifidelity Uncertainty Quantification Methods to a Subsurface Transport Model [Conference Presenation]. https://doi.org/10.2172/1847219

Pang, G., Parks, M.L., D'Elia, M., Karniadakis, G., & Karniadakis, G. (2021). nPINNS: Nonlocal Physics-Informed Neural Networks [Conference Presenation]. https://doi.org/10.2172/1847466

Bachman, W.B., Wildey, T., & Wildey, T. (2021). Solving stochastic inverse problems for property-structure linkage using data-consistent inversion and ML [Conference Poster]. https://doi.org/10.2172/1848050

Zeng, X., Geraci, G., Eldred, M., Ghanem, R., & Ghanem, R. (2021). Exploring important directions for multifidelity uncertainty quantification by basis adaptation method [Conference Presenation]. https://doi.org/10.2172/1848037

Maupin, K.A., Portone, T., & Portone, T. (2021). Use of Model Discrepancy and Model Selection as a Means of Informing Missing Physics [Conference Presenation]. https://doi.org/10.2172/1848042

Ciesko, J. (2021). Building a VR motion simulator [Conference Presenation]. https://doi.org/10.2172/1854543

Volkova, S., Stracuzzi, D.J., Shafer, J., Ray, J., Pullum, L., & Pullum, L. (2021). Robustness and Validation of Model and Digital Twins Deployment. https://doi.org/10.2172/1770631

di Matteo, O., Gamble, J., Granade, C., Rudinger, K.M., Wiebe, N., & Wiebe, N. (2021). Operational Quantum Tomography [Conference Presenation]. https://doi.org/10.2172/1847460

You, H., Yu, Y., Trask, N.A., Gulian, M., D'Elia, M., & D'Elia, M. (2021). Data-driven learning of nonlocal physics from high-fidelity synthetic data. Computer Methods in Applied Mechanics and Engineering, 374. https://doi.org/10.1016/j.cma.2020.113553

Swiler, L.P. (2021). Epistemic Uncertainty: Computation and Usage [Conference Presenation]. https://doi.org/10.2172/1845192

Merritt, M., Geraci, G., Eldred, M., Portone, T., & Portone, T. (2021). Hybrid multi-level Monte Carlo polynomial chaos method for global sensitivity analysis [Conference Presenation]. https://doi.org/10.2172/1847581

Manickam, I., Patel, R., Trask, N.A., Wood, M.A., Lee, M., Tomas, I., Cyr, E.C., & Cyr, E.C. (2021). Thermodynamically consistent physics-informed neural networks for hyperbolic systems [Conference Presenation]. https://doi.org/10.2172/1847572

Silling, S.A. (2021). Combined Eulerian and Lagrangian approaches in peridynamic material modeling [Conference Poster]. https://www.osti.gov/biblio/1847577

Cyr, E.C., Gulian, M., Patel, R., Perego, M., Trask, N.A., & Trask, N.A. (2021). An Adaptive Basis Perspective to Improve Initialization and Accelerate Training of DNNs [Conference Presenation]. https://doi.org/10.2172/1847582

Albrecht, D., Jacobson, N.T., & Jacobson, N.T. (2021). Non-Gaussian noise characterization with factorial hidden Markov models [Conference Presenation]. https://doi.org/10.2172/1844304

Sockwell, K.C., Perego, M., & Perego, M. (2021). Implementing Calving Laws in Ice-Sheet Models using Level Set Methods [Conference Presenation]. https://doi.org/10.2172/1847579

Menhorn, F., Geraci, G., Seidl, D.T., Eldred, M., King, R., Bungartz, H., Marzouk, Y., & Marzouk, Y. (2021). Multifidelity Monte Carlo Estimators for Robust Formulations in Optimization under Uncertainty [Conference Presenation]. https://doi.org/10.2172/1847580

Saavedra, G., Cyr, E.C., Schroder, J., Hewett, R., & Hewett, R. (2021). Model Parallelism with Spatial Decomposition of Volumetric Data for Deep Learning [Conference Presenation]. https://doi.org/10.2172/1847461

Debusschere, B.J., Geraci, G., Jakeman, J.D., Safta, C., Swiler, L.P., & Swiler, L.P. (2021). Polynomial Chaos Expansions for Discrete Random Variables in Cyber Security Emulytics Experiments [Conference Presenation]. https://doi.org/10.2172/1847628

Eldred, M., Gorodetsky, A.A., Geraci, G., Jakeman, J.D., Portone, T., & Portone, T. (2021). Recent Advances in Adaptive Refinement of (Regression-Based) Multifidelity Surrogates for UQ [Conference Presenation]. https://doi.org/10.2172/1847573

Moreland, K. (2021). A Winding Road to Exascale Visualization [Presentation]. https://www.osti.gov/biblio/1844057

Anwar, A. (2021). Evolving Spiking Circuit Motifs Using Weight Agnostic Neural Networks [Conference Poster]. https://doi.org/10.2172/1844046

McGregor, D.A.O., Phillips, E., Sirajuddin, D., Pointon, T., & Pointon, T. (2021). Coupling 1D Telegrapher Equations to 3D Maxwell's Equations with Applications to Pulsed Power [Conference Presenation]. https://doi.org/10.2172/1847478

Krause, C.F., Steyer, A., & Steyer, A. (2021). Design and Implementation of ETD Methods for Nonhydrostatic Atmosphere Models [Conference Presenation]. https://doi.org/10.2172/1847574