Publications

Klise, K.A., Nicholson, B.L., Laird, C., & Laird, C. (2021). A Mixed-Integer Programming Framework for Placement of Fire and Gas Detectors in Chemical Processing Facilities [Conference Poster]. https://www.osti.gov/biblio/1882120

McGuire, Z., Goldblum, B., Stewart, C., Whetzel, J.H., Wu, G., Boire, F., Nolte, N., Tibbetts, J., Abbott, R.G., Hashemizadeh, A., & Hashemizadeh, A. (2021). Multi-Class Clustering of Nuclear Reactor Power Levels for Transferable Classification [Conference Poster]. https://doi.org/10.2172/1882103

Bussmann, E., Butera, R.E., Owen, J.H.G., Randall, J.N., Rinaldi, S.M., Baczewski, A.D., Misra, S., & Misra, S. (2021). Atomic-precision advanced manufacturing for Si quantum computing. MRS Bulletin, 46(7), pp. 607-615. https://doi.org/10.1557/s43577-021-00139-8

Ebeida, M., Laforce, T., Bishop, J.E., McLendon, W., & McLendon, W. (2021). Recent Advances in the VoroCrust Algorithm for Automatic Generation of Conforming Voronoi Meshes [Conference Presenation]. https://doi.org/10.2172/1882078

Frink, C. (2021). Benchmarking Quantum Algorithms with Neural Networks [Presentation]. https://www.osti.gov/biblio/1884402

Younge, A.J., Fuller, T.J., Bachman, W.B., Bova, S.W., & Bova, S.W. (2021). A Case Study in Using Containers to Build and Distribute HPC Applications: ALEGRA [Conference Presenation]. https://doi.org/10.2172/1876620

Vineyard, C.M. (2021). Machine Learning/Neural Computing Track Introduction [Conference Presenation]. https://doi.org/10.2172/1882087

Laird, C. (2021). Systems approaches to protection of critical infrastructure [Presentation]. https://www.osti.gov/biblio/1882115

Giem, E., Bachman, W.B., Poliakoff, D., Teranishi, K., Hollman, D., & Hollman, D. (2021). Resilient Kokkos: Resilient Execution Spaces [Presentation]. https://www.osti.gov/biblio/1888644

Moore, N. (2021). Learning Algebraic Multigrid Prolongation with Residual Graph Neural Networks [Presentation]. https://www.osti.gov/biblio/1877980

McCrary, T., Devine, K., & Devine, K. (2021). Integrating PGAS and MPI-Based Graph Analysis [Presentation]. https://www.osti.gov/biblio/1881669

Menhorn, F., Geraci, G., Seidl, D.T., Eldred, M., King, R., Bungartz, H., Marzouk, Y., & Marzouk, Y. (2021). Multilevel Estimators for Measures of Robustness in Optimization under Uncertainty [Conference Presenation]. https://doi.org/10.2172/1881729

Bachman, W.B., Portone, T., & Portone, T. (2021). Assessing the Efficacy of Universal Differential Equations to Learn Missing Dynamics from a Subset of Observable State Variables [Conference Presenation]. https://doi.org/10.2172/1882346

Marts, W.P., Dosanjh, M.G.F., Schonbein, W., Levy, S.L.N., Grant, R., Bridges, P., & Bridges, P. (2021). MiniMod: A Modular Miniapplication Benchmarking Framework for HPC [Conference Paper]. https://doi.org/10.1109/Cluster48925.2021.00028

Loe, J.A., Glusa, C., Yamazaki, I., Boman, E.G., Rajamanickam, S., & Rajamanickam, S. (2021). Properties of GMRES with Iterative Refinement on GPUs [Conference Presenation]. https://doi.org/10.2172/1884157

Laird, C. (2021). Accelerating Impact on Global Challenges with High-Performance Optimization [Presentation]. https://www.osti.gov/biblio/1882114

Staid, A. (2021). Advanced Methods for using Probabilistic Information for Extreme Event Assessments [Conference Presenation]. https://doi.org/10.2172/1881706

Parker, L., Chance, F.S., Cardwell, S.G., & Cardwell, S.G. (2021). Implementation of Dragonfly Interception Model on Neuromorphic Hardware [Conference Presenation]. https://doi.org/10.2172/1882505

Plimpton, S.J. (2021). How to learn more about LAMMPS [Conference Presenation]. https://doi.org/10.2172/1888982

Crockatt, M.M., Shadid, J.N., Conde, S., Pawlowski, R., Mabuza, S., & Mabuza, S. (2021). Development of an Algorithmic Framework for the Simulation of Partially-Ionized Multifluid Plasma Systems with Arbitrarily Many Species [Conference Presenation]. https://doi.org/10.2172/1884180

Krygier, M., Labonte, T., Martinez, C., Norris, C., Sharma, K., Collins, L.N., Mukherjee, P.P., Bachman, W.B., & Bachman, W.B. (2021). Quantifying the Unknown: Impact of Segmentation Uncertainty on Image-based Simulations [Conference Presenation]. https://doi.org/10.2172/1884065

Maupin, K.A., Bachman, W.B., Glinsky, M.E., & Glinsky, M.E. (2021). Multi-Output Surrogate Construction for Fusion Simulations [Conference Presenation]. https://doi.org/10.2172/1888976

Ait Ettajer, A., Powell, M., & Powell, M. (2021). Verification Testing for Multiphysics Codes [Presentation]. https://www.osti.gov/biblio/1889576

Johnson, K.L., Maestas, D., Noell, P., Lim, H., Emery, J., Smith, M., Martinez, C., Davis, W.L., & Davis, W.L. (2021). Predicting Mechanical Performance in Additive Manufacturing Components Using Deep Learning [Conference Presenation]. https://doi.org/10.2172/1882109

Hanson, J.M., Paskaleva, B.S., Bochev, P., Keiter, E., Hembree, C., Kuberry, P., & Kuberry, P. (2021). A Numerical Compact Photocurrent Model and its Implementation via Xyce-PyMi [Conference Presenation]. https://doi.org/10.2172/1876997

Patel, R., Trask, N.A., Wood, M.A., Cyr, E.C., & Cyr, E.C. (2021). Modal Operator Regression for Extracting Nonlocal Continuum Models [Conference Presenation]. https://doi.org/10.2172/1881690

Trumbo, D., Milewicz, R.M., & Milewicz, R.M. (2021). Towards a Culture of Continuous Learning and Improvement within RSE Teams [Conference Poster]. https://doi.org/10.2172/1889366

Jakeman, J.D., Eldred, M., Geraci, G., Portone, T., Rushdi, A., Seidl, D.T., Smith, T.M., & Smith, T.M. (2021). Multi-fidelity Machine Learning [Conference Presenation]. https://doi.org/10.2172/1876608

Plimpton, S.J. (2021). Whirlwind tour of more advanced topics [Conference Presenation]. https://doi.org/10.2172/1888693

Eldred, M., Geraci, G., Gorodetsky, A.A., Jakeman, J.D., Portone, T., & Portone, T. (2021). Efficient Deployment of Multifidelity Sampling Methods in Production Settings [Conference Presenation]. https://doi.org/10.2172/1882491

Plimpton, S.J. (2021). The Ins and Outs of LAMMPS input scripts [Conference Presenation]. https://doi.org/10.2172/1883491

Parekh, O., Thompson, J., & Thompson, J. (2021). Outperforming QAOA on MaxCut with Fast Classical Hyperplane Rounding Algorithms [Conference Presenation]. https://doi.org/10.2172/1882084

Ahmed, H. (2021). Managing Randomness to Enable Reproducible Machine Learning [Presentation]. https://doi.org/10.1145/3526062.3536353

Kouri, D.P. (2021). An Inexact Trust-Region Newton Method for Large-Scale Convex-Constrained Optimization [Conference Presenation]. https://doi.org/10.2172/1878281

Laird, C. (2021). Integration of Optimization and Machine Learning for Improving Resilience of Critical Infrastructure [Presentation]. https://www.osti.gov/biblio/1882102

Tan, J., Maupin, K.A., Faghihi, D., & Faghihi, D. (2021). A Bayesian Framework for Validation and Selection of Multiscale Plasticity Models with Quantified Uncertainty [Conference Presenation]. https://doi.org/10.2172/1879289

Roberts, N.V., Miller, S., & Miller, S. (2021). Machine Learning for Accelerating Direct-Simulation Monte-Carlo Collision Operators [Conference Presenation]. https://doi.org/10.2172/1884411

Poe, D., Greathouse, J.A., Alam, T.M., & Alam, T.M. (2021). Developing a Dataset of Confined Ionic Liquid Properties for Machine Learning Applications [Conference Presenation]. https://doi.org/10.2172/1888669

Rushdi, A. (2021). Efficient DNN Architectures for Time Series Classification [Conference Presenation]. https://doi.org/10.2172/1877803

Cyr, E.C. (2021). Perfection is the Enemy of Fast: The Case for Mathematically Induced Parallelism [Presentation]. https://www.osti.gov/biblio/1883495

Gilman, K., Phipps, E.T., Kolla, H., & Kolla, H. (2021). Split Bregman optimizer for online generalized CP tensor decomposition [Presentation]. https://www.osti.gov/biblio/1881725

Plimpton, S.J. (2021). Styles, styles, styles [Conference Presenation]. https://doi.org/10.2172/1889557

McQuarrie, S., van Bloemen Waanders, B.G., & van Bloemen Waanders, B.G. (2021). Goal-oriented data-driven reduced-order modeling guided by hyper-differential sensitivity analysis [Presentation]. https://www.osti.gov/biblio/1884436

Lofstead, G.F. (2021). Simulating the Impossible via Breaking Assumptions [Conference Presenation]. https://doi.org/10.2172/1876622

Rushdi, A. (2021). Multifidelity data fusion in convolutional encoder/decoder assembly networks for computational fluid dynamics [Conference Poster]. https://doi.org/10.2172/1888995

Miller, N., Hughes, C., & Hughes, C. (2021). Comparing Intel Compilers Poster [Presentation]. https://www.osti.gov/biblio/1882504

Laird, C. (2021). A Nonlinear Programming Framework for Estimating Spatial Coupling and Seasonal Transmission Parameters in Disease Transmission [Conference Poster]. https://www.osti.gov/biblio/1890103

Portone, T., Bachman, W.B., Dandekar, R., Rackauckas, C., & Rackauckas, C. (2021). Learning Missing Mechanisms in a Dynamical System from a Subset of State Variable Observations [Conference Presenation]. https://doi.org/10.2172/1889367

Musuvathy, S. (2021). Fugu: Algorithm Development for Neuromorphic Hardware [Presentation]. https://www.osti.gov/biblio/1888646

Lennon, K., Rajamanickam, S., & Rajamanickam, S. (2021). Learning Transferable DFT Neural Network Surrogates [Presentation]. https://www.osti.gov/biblio/1884431

Crossno, P.J., Gittinger, J., Hunt, W.L., Letter, M., Martin, S., Sielicki, M., & Sielicki, M. (2021). Slycat? Ensemble Analytics [Presentation]. https://www.osti.gov/biblio/1882478

Plimpton, S.J. (2021). How LAMMPS works internally [Conference Presenation]. https://doi.org/10.2172/1884671

Hughes, C. (2021). SST -- llyr SpMM [Presentation]. https://www.osti.gov/biblio/1882482

Nichol, J.J., Peterson, M.G., Fricke, M., & Fricke, M. (2021). Learning Why: Data-Driven Causal Evaluations of Climate Models [Conference Proceeding]. https://www.osti.gov/biblio/1888471

Rajamanickam, S., Berger-Vergiat, L., Dang, V., Ellingwood, N.D., Harvey, E.C., Kelley, B., Trott, C.R., & Trott, C.R. (2021). Kokkos Kernels 3.4 [Presentation]. https://www.osti.gov/biblio/1889057

Pang, G., D'Elia, M., Parks, M.L., Karniadakis, G.E., & Karniadakis, G.E. (2021). nPINNS: Nonlocal Physics-Informed Neural Networks [Conference Presenation]. https://doi.org/10.2172/1883456

Gastelum, Z.N., Shead, T.M., Rushdi, A., & Rushdi, A. (2021). A Large Safeguards-Informed Hybrid Imagery Dataset for Computer Vision Research and Development [Conference Paper]. https://www.osti.gov/biblio/1889061

Geraci, G., Swiler, L.P., Debusschere, B.J., & Debusschere, B.J. (2021). Multifidelity UQ sampling for Stochastic Simulations [Conference Presenation]. https://doi.org/10.2172/1889573

Low, M.R. (2021). Trajectory Anomaly Detection [Presentation]. https://www.osti.gov/biblio/1884130

Torchinsky, J., Taylor, M.A., & Taylor, M.A. (2021). Improved vertical remapping accuracy [Presentation]. https://www.osti.gov/biblio/1883500

Maniaci, D.C., Naughton, J., Geraci, G., King, R., & King, R. (2021). Verification, Validation & Uncertainty Quantification [Presentation]. https://www.osti.gov/biblio/1883505

Mayer, C.D. (2021). Use My Data, But Don't Make Me Share It: Hybrid Secure MultiParty Computation for Privacy-Preserving Machine Learning [Presentation]. https://www.osti.gov/biblio/1882290

Hu, J.J., Glusa, C., & Glusa, C. (2021). Recent Advances in Maxwell Solvers for PIC Simulations Across Architectures [Conference Presenation]. https://doi.org/10.2172/1888437

Pearson, C., Wu, K., Chung, I., Xiong, J., Hwu, W., & Hwu, W. (2021). TEMPI: An Interposed MPI Library with Canonical Representation of MPI Datatypes [Slides] [Conference Presenation]. https://doi.org/10.2172/1872311

Crockatt, M.M., Shadid, J.N., & Shadid, J.N. (2021). Development, Implementation, and Verification of Partially-Ionized Collisional Multifluid Plasma Models in Drekar. https://doi.org/10.2172/1817837

Wofford, Q., Bridges, P.G., Widener, P., & Widener, P. (2021). A Layered Approach for Modular Container Construction and Orchestration in HPC Environments [Conference Paper]. ScienceCloud 2021 - Proceedings of the 11th Workshop on Scientific Cloud Computing. https://doi.org/10.1145/3452370.3466001

Gilletly, S.D., Jackson, N.D., Staid, A., & Staid, A. (2021). Quantifying Wildfire-Induced Impacts to Photovoltaic Energy Production in the western USA [Conference Paper]. Conference Record of the IEEE Photovoltaic Specialists Conference. https://doi.org/10.1109/PVSC43889.2021.9518514

Rodgers, T., Mitchell, J.A., Olson, A.J., Bolintineanu, D.S., Vackel, A., Moore, N.W., & Moore, N.W. (2021). Fast three-dimensional rules-based simulation of thermal-sprayed microstructures. Computational Materials Science, 194. https://doi.org/10.1016/j.commatsci.2021.110437

Bettencourt, M.T. (2021). Higher-order particle representation for particle-in-cell simulations. Journal of Computational Physics, 435. https://doi.org/10.1016/j.jcp.2021.110255

Radue, M.S., Baek, S., Farzaneh, A., Dwyer, K.J., Campbell, Q.T., Baczewski, A.D., Bussmann, E., Wang, G.T., Mo, Y., Misra, S., Butera, R.E., & Butera, R.E. (2021). AlCl3-Dosed Si(100)-2 × 1: Adsorbates, Chlorinated Al Chains, and Incorporated Al. Journal of Physical Chemistry C, 125(21), pp. 11336-11347. https://doi.org/10.1021/acs.jpcc.1c00691

Tranchida, J. (2021). LAMMPS, a brief overview and examples of modifications [Presentation]. https://www.osti.gov/biblio/1884410

Mitchell, S.A. (2021). Incremental Interval Assignment by Integer Linear Algebra [Conference Presenation]. https://doi.org/10.2172/1876720

Kapilavai, D., Roychowdhury, S., Fu, Y., Yu, L., van Bloemen Waanders, B.G., & van Bloemen Waanders, B.G. (2021). Trajectory Planning for Aerospace Vehicles using Deep Reinforcement Learning [Conference Paper]. https://www.osti.gov/biblio/1871420

Ellis, J.A., Fielder, L., Popoola, G.A., Modine, N.A., Stephens, J.A., Thompson, A.P., Rajamanickam, S., & Rajamanickam, S. (2021). Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks. https://doi.org/10.2172/1817970

Silling, S.A., Fermen-Coker, M., & Fermen-Coker, M. (2021). Peridynamic model for microballistic perforation of multilayer graphene. Theoretical and Applied Fracture Mechanics, 113. https://doi.org/10.1016/j.tafmec.2021.102947

Schmucker, S.W., Frederick, E., Campbell, Q.T., Ivie, J.A., Anderson, E.M., Dwyer, K., Baczewski, A.D., Wang, G.T., Butera, R., Misra, S., & Misra, S. (2021). Atomic Precision Advanced Manufacturing and Lessons for Area-Selective Deposition [Conference Presenation]. https://doi.org/10.2172/1877517

Murdock, J.M., Carroll, E.R., & Carroll, E.R. (2021). Simplifying and Visualizing the Ontology of Systems Engineering Models. https://doi.org/10.2172/1814061

Miller, N., Cook, J., Hughes, C., & Hughes, C. (2021). Evaluation of oneAPI for FPGAs [Conference Presenation]. https://doi.org/10.2172/1874558

Raybourn, E.M., Berholdt, D., Dubey, A., Gonsiorowski, E., Milewicz, R.M., Rogers, D., Sims, B., Watson, G., Willenbring, J.M., & Willenbring, J.M. (2021). PSIP Toolkit: A Lightweight Process for Incremental Software Process Improvement [Conference Poster]. https://doi.org/10.2172/1872186

Hartland, T., Stadler, G., Perego, M., Liegeois, K., Petra, N., & Petra, N. (2021). Hierarchical off-diagonal Hessian approximation for Bayesian inverse problems with application to the flow of the Greenland ice sheet [Conference Presenation]. https://doi.org/10.2172/1873285

Chance, F.S. (2021). Lessons from Dragonflies in Brain-inspired Computing [Conference Presenation]. https://doi.org/10.2172/1882308

Wunrow, N., Milewicz, R.M., Raybourn, E.M., & Raybourn, E.M. (2021). Towards a Data-Driven Understanding of Cross-team Collaboration [Conference Paper]. https://www.osti.gov/biblio/1877520

Magann, A.B., Grace, M.D., Sarovar, M., Rabitz, H., & Rabitz, H. (2021). Quantum control in the era of quantum computing [Conference Presenation]. https://doi.org/10.2172/1888958

Aimone, J.B., Ho, Y., Parekh, O., Phillips, C.A., Pinar, A., Severa, W., Wang, Y., & Wang, Y. (2021). Provable Advantages for Graph Algorithms in Spiking Neural Networks [Conference Presenation]. https://doi.org/10.2172/1890920

Hart, W.E., Leung, V.J., & Leung, V.J. (2021). Strategies for Matching Process Models to Observational Data [Conference Presenation]. https://doi.org/10.2172/1876708

Martinez, J., King, L., Park, H., Nicholson, B.L., & Nicholson, B.L. (2021). Real-Time Nonlinear Model Predictive Control for a Hypersonic Glider [Conference Paper]. https://www.osti.gov/biblio/1871421

Newton, B.D. (2021). Clipping for More Efficient Large-Scale Simulations in ns-3 [Conference Presenation]. https://doi.org/10.2172/1877002

Moore, S.G., Plimpton, S.J., Gallis, M.A., & Gallis, M.A. (2021). Recent Improvements to the SPARTA DSMC Code [Conference Presenation]. https://doi.org/10.2172/1873259

Younge, A.J., Hammond, S., Bachman, W.B., Bachman, W.B., & Bachman, W.B. (2021). Containers and the Arm Ecosystem [Conference Presenation]. https://doi.org/10.2172/1871627

Plimpton, S.J. (2021). MDI with LAMMPS [Conference Presenation]. https://doi.org/10.2172/1873062

Moxley, J. (2021). Encouraging Pride in the Tools We Use [Conference Paper]. https://www.osti.gov/biblio/1888431

Frank, M.P., Shukla, K., & Shukla, K. (2021). Quantum Foundations of Classical Reversible Computing. Entropy, 23(6). https://doi.org/10.3390/e23060701

Ciesko, J. (2021). Comms - Summit Series-VIII [Conference Presenation]. https://doi.org/10.2172/1871934

Perego, M. (2021). Advances in Modeling the Thermo-Mechanical state of Ice Sheets [Conference Presenation]. https://doi.org/10.2172/1873266

Trask, N.A. (2021). Structure preserving architectures for SciML [Presentation]. https://www.osti.gov/biblio/1872183

Pearson, C., Wu, K., Chung, I., Xiong, J., Hwu, W., & Hwu, W. (2021). TEMPI: An Interposed MPI Library with Canonical Representation of MPI Datatypes [Poster] [Conference Poster]. https://doi.org/10.2172/1873267

Parekh, O., Thompson, K., & Thompson, K. (2021). Application of the Level-2 Quantum Lasserre Hierarchy in Quantum Approximation Algorithms [Conference Presenation]. https://doi.org/10.2172/1884683

Crossno, P.J. (2021). NNSA/CEA Collaboration: VisualizationDeliverables Status: June 2021 [Presentation]. https://www.osti.gov/biblio/1872182

Miller, N., Cook, J., Hughes, C., & Hughes, C. (2021). Evaluation of oneAPI for FPGAs [Conference Presenation]. https://doi.org/10.2172/1889068

Frank, M.P., Shukla, K., & Shukla, K. (2021). Quantum foundations of classical reversible computing [Presentation]. Entropy. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85108017682&origin=inward