JANUARY
Andrusenko, I., C. L. Hall, E. Mugnaioli, J. Potticary, S. R. Hall, W. Schmidt, S. Gao, K. Zhao, N. Marom, and M. Gemmi. “True Molecular Conformation and Structure Determination by Three-Dimensional Electron Diffraction of PAH By-Products Potentially Useful for Electronic Applications,” IUCrJ (January 2023), International Union of Crystallography. doi: 10.1107/s205225252201154x
Ashley, W. S., A. M. Haberlie, and V. A. Gensini. “The Future of Supercells in the United States,” Bulletin of the American Meteorological Society (January 2023), American Meteorological Society. doi: 10.1175/BAMS-D-22-0027.1
Babu, A. V., T. Bicer, S. Kandel, T. Zhou, D. J. Ching, S. Henke, S. Veseli, R. Chard, A. Miceli, and M. J. Cherukara. “AI-Assisted Automated Workflow for Real-Time X-ray Ptychography Data Analysis via Federated Resources,” Electronic Imaging (January 2023), Society for Imaging Science and Technology. doi: 10.2352/ei.2023.35.11.hpci-232
Bagusetty, A., A. Panyala, G. Brown, and J. Jirk. “Towards Cross-Platform Portability of Coupled-Cluster Methods with Perturbative Triples using SYCL,” 2022 IEEE/ACM International Workshop on Performance, Portability and Productivity in HPC (P3HPC) (January 2023), Dallas, TX, IEEE. doi: 10.1109/p3hpc56579.2022.00013
Berquist, W., D. Lykov, M. Liu, and Y. Alexeev. “Stochastic Approach for Simulating Quantum Noise Using Tensor Networks,” 2022 IEEE/ACM Third International Workshop on Quantum Computing Software (QCS) (January 2023), Dallas, TX, IEEE. doi: 10.1109/QCS56647.2022.00018
Bieniek, M. K., A. D. Wade, A. P. Bhati, S. Wan, and P. V. Coveney. “TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal,” Journal of Chemical Information and Modeling (January 2023), ACS Publications. doi: 10.1021/acs.jcim.2c01596
Ceccarelli, L., A. Gnech, L. E. Marcucci, M. Piarulli, and M. Viviani. “Muon Capture on Deuteron Using Local Chiral Potentials,” Frontiers in Physics (January 2023), Frontiers Media SA. doi: 10.3389/fphy.2022.1049919
Chard, R., J. Pruyne, K. McKee, J. Bryan, B. Raumann, R. Ananthakrishnan, K. Chard, and I. T. Foster. “Globus Automation Services: Research Process Automation across the Space-Time Continuum,” Future Generation Computer Systems (January 2023), Elsevier. doi: 10.1016/j.future.2023.01.010
Ćiprijanović. A, A. Lewis, K. Pedro, S. Madireddy, B. Nord G. N. Perdue, Gabriel, S. Wild. “Semi-Supervised Domain Adaptation for Cross-Survey Galaxy Morphology Classification and Anomaly Detection,” Machine Learning and the Physical Sciences Workshop, NeurIPS 2022 (January 2023), US DOE. doi: 10.2172/1915406
Frontiere, N., J. D. Emberson, M. Buehlmann, J. Adamo, S. Habib, K. Heitmann, and C.-A. Faucher-Giguère. “Simulating Hydrodynamics in Cosmology with CRK-HACC,” The Astrophysical Journal (January 2023), IOP Publishing. doi: 10.3847/1538-4365/aca58d
King, G. B., A. Baroni, V. Cirigliano, S. Gandolfi, L. Hayden, E. Mereghetti, S. Pastore, and M. Piarulli. “Ab Initio Calculation of the β-Decay Spectrum of 6He,” Physical Review C (January 2023), APS. doi: 10.1103/PhysRevC.107.015503
Luo, Y., P. Doak, and P. Kent. “A High-Performance Design for Hierarchical Parallelism in the Qmcpack Monte Carlo Code,” 2022 IEEE/ACM International Workshop on Hierarchical Parallelism for Exascale Computing (HiPar) (January 2023), IEEE. doi: 10.1109/HiPar56574.2022.00008
Nastac, G., A. Walden, L. Wang, E. J. Nielsen, Y. Liu, M. Opgenorth, J. Orender, and M. Zubair. “A Multi-Architecture Approach for Implicit Computational Fluid Dynamics on Unstructured Grids,” AIAA SCITECH 2023 Forum (January 2023), National Harbor, MD, AIAA. doi: 10.2514/6.2023-1226
Nealey, I., N. Ferrier, J. Insley, V. A. Mateevitsi, M. E. Papka, and S. Rizzi. “Cinema Transfer: A Containerized Visualization Workflow,” ISC High Performance 2022: High Performance Computing. ISC High Performance 2022 International Workshops (January 2023), Springer Nature, pp. 324-343. doi: 10.1007/978-3-031-23220-6_23
Nikitin, V. “TomocuPy – Efficient GPU-Based Tomographic Reconstruction with Asynchronous Data Processing,” Journal of Synchrotron Radiation (January 2023), vol. 30, International Union of Crystallography, pp. 179-191. doi: 10.1107/s1600577522010311
Novario, S. J., D. Lonardoni, S. Gandolfi, and G. Hagen. “Trends of Neutron Skins and Radii of Mirror Nuclei from First Principles,” Physical Review Letters (January 2023), APS. doi: 10.1103/PhysRevLett.130.032501
Piarulli, M., S. Pastore, R. B. Wiringa, S. Brusilow, and R. Lim. “Densities and Momentum Distributions in A ≤ 12 Nuclei from Chiral Effective Field Theory Interactions,” Physical Review C (January 2023), APS. doi: 10.1103/PhysRevC.107.014314
Ramesh, P. S., and T. K. Patra. “Polymer Sequence Design via Molecular Simulation-Based Active Learning,” Soft Matter (January 2023), vol. 19, no. 2, Royal Society of Chemistry, pp. 282-294. doi: 10.1039/d2sm01193j
Smith, S. E. Belli, O. Meneghini, R. Budiardja, D. Schissel, J. Candy, T. Neiser, and A. Eubanks, “A Vision for Coupling Operation of US Fusion Facilities with HPC Systems and the Implications for Workflows and Data Management,” SMC 2022: Accelerating Science and Engineering Discoveries Through Integrated Research Infrastructure for Experiment, Big Data, Modeling and Simulation (January 2023), Springer Nature, pp. 87-100. doi: 10.1007/978-3-031-23606-8_6
Su, Z., S. Di, A. M. Gok, Y. Cheng, and F. Cappello. “Understanding Impact of Lossy Compression on Derivative-Related Metrics in Scientific Datasets,” 2022 IEEE/ACM 8th International Workshop on Data Analysis and Reduction for Big Scientific Data (DRBSD) (January 2023), Dallas, TX, IEEE. doi: 10.1109/DRBSD56682.2022.00011
Tavakol, M., J. Liu, S. E. Hoff, C. Zhu, and H. Heinz. “Osteocalcin: Promoter or Inhibitor of Hydroxyapatite Growth?,” Langmuir (January 2023), ACS. doi: 10.1021/acs.langmuir.3c02948
Thiyagalingam, J., G. von Laszewski, J. Yin, M. Emani, J. Papay, G. Barrett, P. Luszczek, A. Tsaris, C. Kirkpatrick, F. Wang, T. Gibbs, V. Vishwanath, M. Shankar, G. Gox, and T. Hey. “AI Benchmarking for Science: Efforts from the MLCommons Science Working Group,” High Performance Computing. ISC High Performance 2022 International Workshops (January 2023), Springer Nature. doi: 10.1007/978-3-031-23220-6_4
Valetov, E. “Beamline Design and Optimisation for High Intensity Muon Beams at PSI,” Journal of Physics: Conference Series (January 2023), vol. 2420, Bangkok, Thailand, IOP Publishing. doi: 10.1088/1742-6596/2420/1/012053
Yu, Y., E. Shemon, and E. Merzari. “LES Simulation on Heavy Liquid Metal Flow in a Bare Rod Bundle for Assessment of Turbulent Prandtl Number,” Nuclear Engineering and Design (January 2023), Elsevier. doi: 10.1016/j.nucengdes.2023.112175
Wang, T., and A. Burrows. “Effects of Different Closure Choices in Core-collapse Supernova Simulations,” The Astrophysical Journal (January 2023), IOP Publishing. doi: 10.3847/1538-4357/aca75c
Zhu, H., and N. Y. Gnedin. “Cosmic Reionization on Computers: Baryonic Effects on Halo Concentrations during the Epoch of Reionization,” The Astrophysical Journal (January 2023), IOP Publishing. doi: 10.3847/1538-4357/aca1b3
FEBRUARY
Banik, S., D. Dhabal, H. Chan, S. Manna, M. Cherukara, V. Molinero, and S. K. R. S. Sankaranarayanan. “CEGANN: Crystal Edge Graph Attention Neural Network for Multiscale Classification of Materials Environment,” npj Computational Materials (February 2023), Springer Nature. doi: 10.1038/s41524-023-00975-z
Clyde, A., X. Liu, T. Brettin, H. Yoo, A. Partin, Y. Babuji, B. Blaiszik, J. Mohd-Yusof, A. Merzky, M. Turilli, S. Jha, A. Ramanathan, and R. Stevens. “AI-Accelerated Protein-Ligand Docking for SARS-CoV-2 Is 100-Fold Faster with No Significant Change in Detection,” Scientific Reports (February 2023), Springer Nature. doi: 10.1038/s41598-023-28785-9
Jaysaval, P., G. Hammond, and T. C. Johnson. “Massively Parallel Modeling and Inversion of Electrical Resistivity Tomography Data Using PFLOTRAN,” Geoscientific Model Development (February 2023), European Geosciences Union. doi: 10.5194/gmd-2022-66
Musaelian, A., S. Batzner, A. Johansson, L. Sun, C. J. Owen, M. Kornbluth, and B. Kozinsky. “Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics,” Nature Communications (February 2023), Springer Nature. doi: 10.1038/s41467-023-36329-y
Raskar, S., T. Applencourt, K. Kumaran, and G. Gao. “Towards Maximum Throughput of Dataflow Software Pipeline under Resource Constraints,” PMAM’23: Proceedings of the 14th International Workshop on Programming Models and Applications for Multicores and Manycores (February 2023), ACM, pp. 20-28. doi: 10.1145/3582514.3582521
Rigo, M., B. Hall, M. Hjorth-Jensen, A. Lovato, and F. Pederiva. “Solving the Nuclear Pairing Model with Neural Network Quantum States,” Physical Review E (February 2023), APS. doi: 10.1103/PhysRevE.107.025310
Shao, X., C. Zhu, P. Kumar, Y. Wang, J. Lu, M. Cha, L. Yao, Y. Cao, X. Mao, H. Heinz, and N. A. Kotov. “Voltage-Modulated Untwist Deformations and Multispectral Optical Effects from Ion Intercalation into Chiral Ceramic Nanoparticles,” Advanced Materials (February 2023), John Wiley and Sons. doi: 10.1002/adma.202206956
Vallejo, J. L. G., G. M. Tow, E. J. Maginn, B. Q. Pham, D. Datta, and M. S. Gordon. “Quantum Chemical Modeling of Propellant Degradation,” The Journal of Physical Chemistry A (February 2023), ACS Publications. doi: 10.1021/acs.jpca.2c08722
MARCH
Allcroft, S., M. Metwaly, Z. Berg, I. Ghodgaonakar, F. Bordwell, X. Zhao, X. Liu, J. Xu, S. Chakraborty, V. Banna, A. Chinnakotla, A. Goel, C. Tung, G. Kao, W. Zakharov, D. A. Shoham, G. K. Thiruvathukal, and Y.-H. Lu. “Observing Human Mobility Internationally During COVID-19,” Computer (March 2023), vol. 56, IEEE, pp. 59-69. doi: 10.1109/MC.2022.3175751
Chitty-Venkata, K. T., M. Emani, V. Vishwanath, and A. K. Somani. “Neural Architecture Search Benchmarks: Insights and Survey,” IEEE Access (March 2023), IEEE. doi: 10.1109/ACCESS.2023.3253818
Condon, L. E., A. Farley, S. Jourdain, P. O’leary, P. Avery, L. Gallagher, C. Chennault, and R. M. Maxwell. “ParFlow Sand Tank: A Tool for Groundwater Exploration,” The Journal of Open Source Education (March 2023), Open Source Initiative. doi: 10.21105/jose.00179
Dorier, M., Z. Wang, S. Ramesh, U. Ayachit, S. Snyder, R. Ross, and M. Parashar. “Towards Elastic In Situ Analysis for High-Performance Computing Simulations,” Journal of Parallel and Distributed Computing (March 2023), Elsevier. doi: 10.1016/j.jpdc.2023.02.014
Hausen, R., B. E. Robertson, H. Zhu, N. Y. Gnedin, P. Madau, E. E. Schneider, B. Villasenor, and N. E. Drakos. “Revealing the Galaxy–Halo Connection through Machine Learning,” The Astrophysical Journal Letters (March 2023), IOP Publishing. doi: 10.3847/1538-4357/acb25c
Huang, B., O. Anatole von Lilienfeld, J. T. Krogel, and A. Benali. “Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML,” Journal of Chemical Theory and Computation (March 2023), ACS Publications. doi: 10.1021/acs.jctc.2c01058
Huang, J., Y.-F. Jiang, H. Feng, S. W. Davis, J M. Stone, and M. J. Middleton. “Global 3D Radiation Magnetohydrodynamic Simulations of Accretion onto a Stellar-Mass Black Hole at Sub- and Near-Critical Accretion Rates,” The Astrophysical Journal (March 2023), IOP Publishing. doi: 10.3847/1538-4357/acb6fc
Joshi, A. V., S. G. Rosofsky, R. Haas, and E. A. Huerta. “Numerical Relativity Higher Order Gravitational Waveforms of Eccentric, Spinning, Nonprecessing Binary Black Hole Mergers,” Physical Review D (March 2023), APS. doi: 10.1103/PhysRevD.107.064038
Kumari, S., T. Masubuchi, H. S. White, A. Alexandrova, S. L. Anderson, and P. Sautet. “Electrocatalytic Hydrogen Evolution at Full Atomic Utilization over ITO-Supported Sub-nano-Ptn Clusters: High, Size-Dependent Activity Controlled by Fluxional Pt Hydride Species,” Journal of the American Chemical Society (March 2023), ACS Publications. doi: 10.1021/jacs.2c13063
Kumari, S., and P. Sautet. “Elucidation of the Active Site for the Oxygen Evolution Reaction on a Single Pt Atom Supported on Indium Tin Oxide,” The Journal of Physical Chemistry Letters (March 2023), ACS. doi: 10.1021/acs.jpclett.3c00160
Li, H., A. Hu, and G. A. Meehl. “Role of Tropical Cyclones in Determining ENSO Characteristics,” Geophysical Research Letters (March 2023), American Geophysical Union. doi: 10.1029/2022gl101814
Maris, P., H. Le, A. Nogga, R. Roth, and J. P. Vary. “Uncertainties in Ab Initio Nuclear Structure Calculations with Chiral Interactions,” Frontiers in Physics (March 2023), Frontiers Media SA. doi: 10.3389/fphy.2023.1098262
Nelson, J., T. K. Stanev, D. Lebedev, T. LaMountain, J. Tyler Gish, H. Zeng, H. Shin, O. Heinonen, K. Watanabe, T. Taniguchi, M. C. Hersam, and N. P. Stern. “Layer-Dependent Optically Induced Spin Polarization in InSe,” Physical Review B (March 2023), APS. doi: 10.1103/PhysRevB.107.115304
Pal, S., J. Wang, J. Feinstein, E. Yan, and V. R. Kotamarthi. “Projected Changes in Extreme Streamflow and Inland Flooding in the Mid-21st Century over Northeastern United States Using Ensemble WRF-Hydro Simulations,” Journal of Hydrology: Regional Studies (March 2023), Elsevier. doi: 10.1016/j.ejrh.2023.101371
Seyitliyev, D., X. Qin, M. K. Jana, S. M. Janke, X. Zhong, W. You, D. B. Mitzi, V. Blum, and K. Gundogdu. “Coherent Phonon-Induced Modulation of Charge Transfer in 2D Hybrid Perovskites,” Advanced Functional Materials (March 2023), John Wiley and Sons. doi: 10.1002/adfm.202213021
Sharma, H., M. Shrivastava, and B. Singh. “Physics Informed Deep Neural Network Embedded in a Chemical Transport Model for the Amazon Rainforest,” npj Climate and Atmospheric Science (March 2023), Springer Nature. doi: 10.1038/s41612-023-00353-y
Shen, K., S. Kumari, Y.-C. Huang, J. Jang, P. Sautet, and C. G. Morales-Guio. “Electrochemical Oxidation of Methane to Methanol on Electrodeposited Transition Metal Oxides,” Journal of the American Chemical Society (March 2023), ACS Publications. doi: 10.1021/jacs.3c00441
Shepard, C., D. C. Yost, and Y. Kanai. “Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water,” Physical Review Letters (March 2023), APS. doi: 10.1103/PhysRevLett.130.118401
Van den Puttelaar, R., R. G. S. Meester, E. E. P. Peterse, A. G. Zauber, J. Zheng, R. B. Hayes, Y.-R. Su, J. K. Lee, M. Thomas, L. C. Sakoda, Y. Li, D. A. Corley, U. Peters, L. Hsu, and I. Lansdorp-Vogelaar. “Risk-Stratified Screening for Colorectal Cancer Using Genetic and Environmental Risk Factors: A Cost-Effectiveness Analysis Based on Real-World Data,” Clinical Gastroenterology and Hepatology (March 2023), Elsevier. doi: 10.1016/j.cgh.2023.03.003
Zhang, Z. T. Masubuchi, P. Sautet, S. L. Anderson, and A. N. Alexandrova. “Hydrogen Evolution on Electrode-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity,” Angewandte Chemie (March 2023), John Wiley and Sons. doi: 10.1002/anie.202218210
APRIL
Applencourt, T., B. Videau, J. Le Quellec, A. Dufek, K. Harms, N. Liber, B. Allen, and A. Belton-Schure. “Standardizing Complex Numbers in SYCL,” IWOCL ‘23: Proceedings of the 2023 International Workshop on OpenCL (April 2023), ACM, pp. 1-6. doi: 10.1145/3585341.3585343
Clarke, R. W., T. Sandmeier, K. A. Franklin, D. Reich, X. Zhang, N. Vengallur, T. K. Patra, R. J. Tannenbaum, S. Adhikari, S. K. Kumar, T. Rovis, and E. Y.-X. Chen. “Dynamic Crosslinking Compatibilizes Immiscible Mixed Plastics,” Nature (April 2023), Springer Nature. doi: 10.1038/s41586-023-05858-3
Fedorov, D. G., and B. Q. Pham. “Multi-Level Parallelization of Quantum-Chemical Calculations,” The Journal of Chemical Physics (April 2023), AIP. doi: 10.1063/5.0144917
Fragola, N. R., B. M. Brems, M. Mukherjee, M. Cui, and R. G. Booth. “Conformationally Selective 2-Aminotetralin Ligands Targeting the alpha2A- and alpha2C-Adrenergic Receptors,” ACS Chemical Neuroscience (April 2023), ACS. doi: 10.1021/acschemneuro.3c00148
Gao, X., A. D. Hanlon, J. Holligan, N. Karthik, S. Mukherjee, P. Petreczky, S. Syritsyn, and Y. Zhao. “Unpolarized Proton PDF at NNLO from Lattice QCD with Physical Quark Masses,” Physical Review D (April 2023), APS. doi: 10.1103/PhysRevD.107.074509
Holford, J. J., M. Lee, and Y. Hwang. “Optimal White-Noise Stochastic Forcing for Linear Models of Turbulent Channel Flow,” Journal of Fluid Mechanics (April 2023), Cambridge University Press. doi: 10.1017/jfm.2023.234
Ichibha, T., K. Saritas, J. T. Krogel, Y. Luo, P. R. C. Kent, and F. A. Reboredo. “Existence of La-site Antisite Defects in LaMO3 (M=Mn, Fe, and Co) Predicted with Many-Body Diffusion Quantum Monte Carlo,” Scientific Reports (April 2023), Springer Nature. doi: 10.1038/s41598-023-33578-1
Lavroff, R. H., J. Wang, M. G. White, P. Sautet, and A. N. Alexandrova. “Mechanism of Stoichiometrically Governed Titanium Oxide Brownian Tree Formation on Stepped Au(111),” The Journal of Physical Chemistry C (April 2023), ACS. doi: 10.1021/acs.jpcc.3c00715
Li, K., and D. Qi. “Molecular Dynamics Simulation of Mechanical Properties of Carbon Nanotube Reinforced Cellulose,” Journal of Molecular Modeling (April 2023), Springer Nature. doi: 10.1007/s00894-023-05542-3
Lytle, A., C. DeTar, A. X. El-Khadra, E. Gámiz, S. Gottlieb, W. Jay, A. Kronfeld, J. N. Simone, and A. Vaquero. “B-meson Semileptonic Decays with Highly Improved Staggered Quarks,” The 39th International Symposium on Lattice Field Theory (LATTICE2022) (April 2023), Sissa Medialab. doi: 10.22323/1.430.0418
Matthews, B., J. Hall, M. Batty, S. Blainey, N. Cassidy, R. Choudhary, D. Coca, S. Hallett, J. J. Harou, P. James, N. Lomax, P. Oliver, A. Sivakumar, T. Tryfonas, and L. Varga. “DAFNI: A Computational Platform to Support Infrastructure Systems Research,” Proceedings of the Institution of Civil Engineers - Smart Infrastructure and Constrution (April 2023), Emerald Publishing Limited. doi: 10.1680/jsmic.22.00007
Pham, B. Q., L. Carrington, A. Tiwari, S. S. Leang, M. Alkan, C. Bertoni, D. Datta, T. Sattasathuchana, P. Xu, and M. S. Gordon. “Porting Fragmentation Methods to GPUs Using an OpenMP API: Offloading the Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Method,” The Journal of Chemical Physics (April 2023), AIP Publishing. doi: 10.1063/5.0143424
Rhone, T. D., R. Bhattarai, H. Gavras, B. Lusch, M. Salim, M. Mattheakis, D. T. Larson, Y. Krockenberger, and E. Kaxiras. “Artificial Intelligence Guided Studies of van der Waals Magnets,” Advanced Theory and Simulations (April 2023), John Wiley and Sons. doi: doi.org/10.1002/adts.202300019
Yang, L., R. Jaramillo, R. K. Kalia, A. Nakano, and P. Vashishta. “Pressure-Controlled Layer-by-Layer to Continuous Oxidation of ZrS2(001) Surface,” ACS Nano (April 2023), ACS. doi: 10.1021/acsnano.2c12724
Yang, T. T., and W. A. Saidi. “Simple Approach for Reconciling Cyclic Voltammetry with Hydrogen Adsorption Energy for Hydrogen Evolution Exchange Current,” The Journal of Physical Chemistry Letters (April 2023), ACS. doi: 10.1021/acs.jpclett.3c00534
MAY
Bazavov, A., C. DeTar, A. X. El-Khadra, E. Gámiz, Z. Gelzer, S. Gottlieb, W. I. Jay, H. Jeong, A. S. Kronfeld, R. Li, A. T. Lytle, P. B. Mackenzie, E. T. Neil, T. Primer, J. N. Simone, R. L. Sugar, D. Toussaint, R. S. Van de Water, and A. Vaquero. “D-meson Semileptonic Decays to Pseudoscalars from Four-Flavor Lattice QCD,” Physical Review D (May 2023), APS. doi: 10.1103/PhysRevD.107.094516
Bhati, A. P., A. Hoti, A. Potterton, M. K. Bieniek, and P. V. Coveney. “Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets,” Journal of Chemical Theory and Computation (May 2023), ACS. doi: 10.1021/acs.jctc.3c00020
Fearick, R. W., P. von Neumann-Cosel, S. Bacca, J. Birkhan, F. Bonaiti, I. Brandherm, G. Hagen, H. Matsubara, W. Nazarewicz, N. Pietralla, V. Y. Ponomarev, P.-G. Reinhard, X. Roca-Maza, A. Richter, A. Schwenk, J. Simonis, and A. Tamii. “Electric Dipole Polarizability of 40Ca,” Physical Review Research (May 2023), APS. doi: 10.1103/PhysRevResearch.5.L022044
Ibayashi, H., T. M. Razakh, L. Yang, T. Linker, M. Olguin, S. Hattori, Y. Luo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta. “Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization,” ISC High Performance 2023: High Performance Computing (May 2023), Springer Link, pp. 223-239. doi: 10.1007/978-3-031-32041-5_12
Kang, S., and E. M. Constantinescu. “Learning Subgrid-Scale Models with Neural Ordinary Differential Equations,” Computers and Fluids</i> (May 2023), Elsevier. doi: 10.1016/j.compfluid.2023.105919
Nascimento de Lima, P., R. van den Puttelaar, A. I. Hahn, M. Harlass, N. Collier, J. Ozik, A. G. Zauber, I. Lansdorp-Vogelaar, and C. M. Rutter. “Projected Long-Term Effects of Colorectal Cancer Screening Disruptions Following the COVID-19 Pandemic,” eLife (May 2023), eLife Sciences. doi: 10.7554/eLife.85264
Ramos-Valle, A. N., A. F. Prein, M. Ge, D. Wang, and S. E. Giangrande. “Grid Spacing Sensitivities of Simulated Mid-Latitude and Tropical Mesoscale Convective Systems in the Convective Gray Zone,” Journal of Geophysical Research: Atmospheres (May 2023), American Geophysical Union. doi: 10.1029/2022jd037043
Rosofsky, S. G., H. Al Majed, and E. A. Huerta. “Applications of Physics Informed Neural Operators,” Machine Learning: Science and Technology (May 2023), IOP. doi: 10.1088/2632-2153/acd168
Shen, S., S. Elhatisari, T. A. Lähde, D. Lee, B.-N. Lu, and U.-G. Meißner. “Emergent Geometry and Duality in the Carbon Nucleus,” Nature Communications (May 2023), Springer Nature. doi: 10.1038/s41467-023-38391-y
Su, Q., J. Larson, T. N. Dalichaouch, F. Li, W. An, L. Hildebrand, Y. Zhao, V. Decyk, P. Alves, S. M. Wild, and W. B. Mori. “Optimization of Transformer Ratio and Beam Loading in a Plasma Wakefield Accelerator with a Structure-Exploiting Algorithm,” Physics of Plasmas (May 2023), AIP Publishing. doi: 10.1063/5.0142940
Swaminathan, B., J. Kang, K. Vaidya, A. Srinivasan, P. Kumar, S. Byna, and D. Barbarash. “Crowd Cluster Data in the USA for Analysis of Human Response to COVID-19 Events and Policies,” Scientific Data (May 2023), Springer Nature. doi: 10.1038/s41597-023-02176-1
Vartanyan, D., A. Burrows, T. Wang, M. S. B. Coleman, and C. J. White. “Gravitational-Wave Signature of Core-Collapse Supernovae,” Physical Review D (May 2023), APS. doi: 10.1103/PhysRevD.107.103015
JUNE
Afle, C., S. K. Kundu, J. Cammerino, E. R. Coughlin, D. A. Brown, D. Vartanyan, and A. Burrows. “Measuring the Properties of f−Mode Oscillations of a Protoneutron Star by Third-Generation Gravitational-Wave Detectors,” Physical Review D (June 2023), APS. doi: 10.1103/PhysRevD.107.123005
Anaya, J. J., A. Tropina, R. Miles, and M. Grover. “Refractive Index of Diatomic Species for Nonequilibrium Flows,” AIAA AVIATION 2023 Forum (June 2023), San Diego, CA, AIAA. doi: 10.2514/6.2023-3478
Ayush, K., A. Seth, and T. K. Patra. “nanoNET: Machine Learning Platform for Predicting Nanoparticles Distribution in a Polymer Matrix,” Soft Matter (June 2023), Royal Society of Chemistry. doi: 10.1039/d3sm00567d
Bazavov, A., C. Davies, C. DeTar, A. X. El-Khadra, E. Gámiz, S. Gottlieb, W. I. Jay, H. Jeong, A. S. Kronfeld, S. Lahert, G. P. Lepage, M. Lynch, A. T. Lytle, P. B. Mackenzie, C. McNeile, E. T. Neil, C. T. Peterson, C. Ray, J. N. Simone, R. S. Van de Water, and A. Vaquero. “Light-Quark Connected Intermediate-Window Contributions to the Muon g − 2 Hadronic Vacuum Polarization from Lattice QCD,” Physical Review D (June 2023), APS. doi: 10.1103/physrevd.107.114514
Bera, M., Q. Zhang, X. Zuo, W. Bu, J. Strzalka, S. Weigand, J. Ilavsky, E. Dufresne, S. Narayanan, and B. Lee. “Opportunities of Soft Materials Research at Advanced Photon Source,” Synchrotron Radiation News (June 2023), Informa UK Limited. doi: 10.1080/08940886.2023.2204096
Chen, J., R. G. Edwards, and W. Mao. “Graph Contractions for Calculating Correlation Functions in Lattice QCD,” PASC ‘23: Proceedings of the Platform for Advanced Scientific Computing Conference (June 2023), ACM. doi: 10.1145/3592979.3593409
Cruz-Camacho, E., K. A. Brown, X. Wang, X. Xu, K. Shu, Z. Lan, R. B. Ross, and C. D. Carothers. “Hybrid PDES Simulation of HPC Networks Using Zombie Packets,” SIGSIM-PADS ‘23: Proceedings of the 2023 ACM SIGSIM Conference on Principles of Advanced Discrete Simulation (June 2023), ACM. doi: 10.1145/3573900.3591122
Giraurd, S., J. C. Zamora, R. G. T. Zegers, D. Bazin, Y. Ayyad, S. Bacca, S. Beceiro-Novo, B. A. Brown, A. Carls, J. Chen, M. Cortesi, M. DeNudt, G. Hagen, C. Hultquist, C. Maher, W. Mittig, F. Ndayisabye, S. Noji, S. J. Novario, J. Peneira, Z. Rahman, J. Schmitt, M. Serikow, L. J. Sun, J. Surbrook, N. Watwood, and T. Wheeler. “β+ Gamow-Teller Strengths from Unstable 14O via the (d, 2He) Reaction in Inverse Kinematics,” Physical Review Letters (June 2023), APS. doi: 10.1103/PhysRevLett.130.232301
Grover, M. S., P. Valentini, N. J. Bisek, and A. M. Verhoff. “First Principle Simulation of CUBRC Double Cone Experiments,” AIAA AVIATION 2023 Forum (June 2023), San Diego, CA, AIAA. doi: 10.2514/6.2023-3735
Hamilton, A., J.-M. Qiu, and H. Zhang. “Scalable Riemann Solvers with the Discontinuous Galerkin Method for Hyperbolic Network Simulation,” PASC ‘23: Proceedings of the Platform for Advanced Scientific Computing Conference (June 2023), ACM, pp. 1-10. doi: 10.1145/3592979.3593421
Kale, B., A. Clyde, M. Sun, A. Ramanathan, R. Stevens, and M. E. Papka. “ChemoGraph: Interactive Visual Exploration of the Chemical Space,” Computer Graphics Forum (June 2023), John Wiley and Sons. doi: 10.1111/cgf.14807
Kale, B., M. Sun, and M. E. Papka. “The State of the Art in Visualizing Dynamic Multivariate Networks,” Computer Graphics Forum (June 2023), John Wiley and Sons. doi: 10.1111/cgf.14856
Kang, S., A. Dener, A. Hamilton, H. Zhang, E. M. Constantinescu, and R. L. Jacob. “Multirate Partitioned Runge–Kutta Methods for Coupled Navier–Stokes Equations,” Computers and Fluids (June 2023), Elsevier. doi: 10.1016/j.compfluid.2023.105964
Korover, I., and the CLAS Collaboration. “Observation of Large Missing-Momentum (e, e′p) Cross-Section Scaling and the Onset of Correlated-Pair Dominance in Nuclei,” Physical Review C (June 2023), APS. doi: 10.1103/PhysRevC.107.L061301
Liu, J., S. Di, K. Zhao, X. Liang, Z. Chen, and F. Cappello. “FAZ: A Flexible Auto-Tuned Modular Error-Bounded Compression Framework for Scientific Data,” ICS ‘23: Proceedings of the 37th International Conference on Supercomputing (June 2023), ACM, pp. 1-13. doi: 10.1145/3577193.3593721
Liu, Q., W. Jiang, J. Xu, Y. Xu, Z. Yang, D.-J. Yoo, K. Z. Pupek, C. Wang, C. Liu, K. Xu, and Z. Zhang. “A Fluorinated Cation Introduces New Interphasial Chemistries to Enable High-Voltage Lithium Metal Batteries,” Nature Communications (June 2023), Springer Nature. doi: 10.1038/s41467-023-38229-7
Madhyastha, M., R. Underwood, R. Burns, and B. Nicolae. “DStore: A Lightweight Scalable Learning Model Repository with Fine-Grain Tensor-Level Access,” ICS ‘23: Proceedings of the 37th International Conference on Supercomputing (June 2023), ACM, pp. 133-143. doi: 10.1145/3577193.3593730
Nicholson, G. L., L. Szajnecki, L. Duan, and N. J. Bisek. “Direct Numerical Simulation of High-Speed Boundary-Layer Separation Due to Backward Facing Curvature,” AIAA AVIATION 2023 Forum (June 2023), San Diego, CA, AIAA. doi: 10.2514/6.2023-3562
Park, H., R. Zhu, E. A. Huerta, S. Chaudhuri, E. Tajkhorshid, and D. Cooper. “End-to-End AI Framework for Interpretable Prediction of Molecular and Crystal Properties,” Machine Learning: Science and Technology (June 2023), IOP Publishing. doi: 10.1088/2632-2153/acd434
Purcell, T. A. R., M. Scheffler, L. M. Ghiringhelli, and C. Carbogno. “Accelerating Materials-Space Exploration for Thermal Insulators by Mapping Materials Properties via Artificial Intelligence,” npj Computational Materials (June 2023), Springer Nature. doi: 10.1038/s41524-023-01063-y
Scheld, W. S., K. Kim, C. Schwab, A. C. Moy, S.-K. Jiang, M. Mann, C. Dellen, Y. J. Sohn, S. Lobe, M. Ihrig, M. G. Danner, C.-Y. Chang, S. Uhlenbruck, E. D. Wachsman, B. J. Hwang, J. Sakamoto, L. F. Wan, B. C. Wood, M. Finsterbusch, and D. Fattakhova-Rohlfing. “The Riddle of Dark LLZO: Cobalt Diffusion in Garnet Separators of Solid-State Lithium Batteries,” Advanced Functional Materials (June 2023), John Wiley and Sons. doi: 10.1002/adfm.202302939
Shah, A., A. Ramanathan, V. Hayot-Sasson, and R. Stevens. “Causal Discovery and Optimal Experimental Design for Genome-Scale Biological Network Recovery,” PASC ‘23: Proceedings of the Platform for Advanced Scientific Computing Conference (June 2023), ACM, pp. 1-11. doi: 10.1145/3592979.3593400
Shah, M., X. Yu, S. Di, M. Becchi, and F. Cappello. “Lightweight Huffman Coding for Efficient GPU Compression,” ICS ‘23: Proceedings of the 37th International Conference on Supercomputing (June 2023), ACM, pp. 99-110. doi: 10.1145/3577193.3593736
Singh, S., O. Ruwase, A. A. Awan, S. Rajbhandari, Y. He, and A. Bhatele. “A Hybrid Tensor-Expert-Data Parallelism Approach to Optimize Mixture-of-Experts Training,” ICS ‘23: Proceedings of the 37th International Conference on Supercomputing (June 2023), ACM, pp. 203-214. doi: 10.1145/3577193.3593704
White, C. J., P. D. Mullen, Y.-F. Jiang, S. W. Davis, J. M. Stone, V. Morozova, and L. Zhang. “An Extension of the Athena++ Code Framework for Radiation-Magnetohydrodynamics in General Relativity Using a Finite-Solid-Angle Discretization,” The Astrophysical Journal (June 2023), IOP Publishing. doi: 10.3847/1538-4357/acc8cf
Xu, X., X. Wang, E. Cruz-Camacho, C. D. Carothers, K. A. Brown, R. B. Ross, Z. Lan, and K. Shu. “Machine Learning for Interconnect Network Traffic Forecasting: Investigation and Exploitation,” SIGSIM-PADS ‘23: Proceedings of the 2023 ACM SIGSIM Conference on Principles of Advanced Discrete Simulation (June 2023), ACM. doi: 10.1145/3573900.3591123
JULY
Bollweg, D., D. A. Clarke, J. Goswami, O. Kaczmarek, F. Karsch, S. Mukherjee, P. Petreczky, C. Schmidt, and S. Sharma. “Equation of State and Speed of Sound of (2 + 1)-Flavor QCD in Strangeness-Neutral Matter at Nonvanishing Net Baryon-Number Density,” Physical Review D (July 2023), APS. doi: 10.1103/PhysRevD.108.014510
Bolotnov, I. A. “Direct Numerical Simulation of Single- and Two-Phase Flows for Nuclear Engineering Geometries,” Nuclear Technology (July 2023), Informa UK Limited. doi: 10.1080/00295450.2023.2232222
Conroy, N. S., M. Bauböck, V. Dhruv, D. Lee, A. E. Broderick, C. Chan, B. Georgiev, A. V. Joshi, B. Prather, and C. F. Gammie. “Rotation in Event Horizon Telescope Movies,” The Astrophysical Journal (July 2023), IOP Publishing. doi: 10.3847/1538-4357/acd2c8
Dive, A., K. Kim, S. Kang, L. F. Wan, and B. C. Wood. “First-Principles Evaluation of Dopant Impact on Structural Deformability and Processability of Li7La3Zr2O12,” Physical Chemistry Chemical Physics (July 2023), Royal Society of Chemistry. doi: 10.1039/d2cp04382c
Fore, B., J. M. Kim, G. Carleo, M. Hjorth-Jensen, A. Lovato, and M. Piarulli. “Dilute Neutron Star Matter from Neural-Network Quantum States,” Physical Review Research (July 2023), APS. doi: 10.1103/PhysRevResearch.5.033062
Galda, A., E. Gupta, J. Falla, X. Liu, D. Lykov, Y. Alexeev, and I. Safro. “Similarity-Based Parameter Transferability in the Quantum Approximate Optimization Algorithm,” Frontiers in Quantum Science and Technology (July 2023), Frontiers Media SA. doi: 10.3389/frqst.2023.1200975
Guo, J., V. Woo, D. A. Andersson, N. Hoyt, M. Williamson, I. Foster, C. Benmore, N. E. Jackson, and G. Sivaraman. “AL4GAP: Active Learning Workflow for Generating DFT-SCAN Accurate Machine-Learning Potentials for Combinatorial Molten Salt Mixtures,” The Journal of Chemical Physics (July 2023), AIP Publishing. doi: 10.1063/5.0153021
Hong, Z., A. Ajith, J. Pauloski, E. Duede, K. Chard, and I. Foster. “The Diminishing Returns of Masked Language Models to Science,” Findings of the Association for Computational Linguistics: ACL 2023 (July 2023), ACL, pp. 1270-1283. doi: 10.18653/v1/2023.findings-acl.82
Huerta, E. A., B. Blaiszik, L. C. Brinson, K. E. Bouchard, D. Diaz, C. Doglioni, J. M. Duarte, M. Emani, I. Foster, G. Fox, P. Harris, L. Heinrich, S. Jha, D. S. Katz, V. Kindratenko, C. R. Kirkpatrick, K. Lassila-Perini, R. K. Madduri, M. S. Neubauer, F. E. Psomopoulos, A. Roy, O. Rübel, Z. Zhao, and R. Zhu. “FAIR for AI: An Interdisciplinary and International Community Building Perspective,” Scientific Data (July 2023), Springer Nature. doi: 10.1038/s41597-023-02298-6
Jeong, H., A. K. Turner, A. F. Roberts, M. Veneziani, S. F. Price, X. S. Asay-Davis, L. P. Van Roekel, W. Lin, P. M. Caldwell, H.-S. Park, J. D. Wolfe, and A. Mametjanov. “Southern Ocean Polynyas and Dense Water Formation in a High-Resolution, Coupled Earth System Model,” The Cryosphere (July 2023), Copernicus Publications. doi: 10.5194/tc-17-2681-2023
Kayastha, M. B., C. Huang, J. Wang, W. J. Pringle, TC Chakraborty, Z. Yang, R. D. Hetland, Y. Qian, and P. Xue. “Insights on Simulating Summer Warming of the Great Lakes: Understanding the Behavior of a Newly Developed Coupled Lake-Atmosphere Modeling System,” Journal of Advances in Modeling Earth Systems (July 2023), John Wiley and Sons. doi: 10.1029/2023MS003620
Liu, Z., R. Kettimuthu, M. E. Papka, and I. Foster. “FreeTrain: A Framework to Utilize Unused Supercomputer Nodes for Training Neural Networks,” 2023 IEEE/ACM 23rd International Symposium on Cluster, Cloud and Internet Computing (CCGrid) (July 2023), Bangalore, India, IEEE. doi: 10.1109/ccgrid57682.2023.00036
Mahadevan, V., D. Lenz, I. Grindeanu, and T. Peterka. “Accelerating Multivariate Functional Approximation Computation with Domain Decomposition Techniques,” Computational Science – ICCS 2023: 23rd International Conference (July 2023), Prague, Czech Republic, ACM, pp. 89-103. doi: 10.1007/978-3-031-35995-8_7
Manassa, J., J. Schwartz, Y. Jiang, H. Zheng, J. A. Fessler, Z. W. Di, and R. Hovden. “Dose Requirements for Fused Multi-Modal Electron Tomography,” Microscopy and Microanalysis (July 2023), Oxford University Press. doi: 10.1093/micmic/ozad067.1019
Peterka, T., D. Morozov, O. Yildiz, B. Nicolae, and P. E. Davis. “LowFive: In Situ Data Transport for High-Performance Workflows,” 2023 IEEE International Parallel and Distributed Processing Symposium (IPDPS) (July 2023), St. Petersburg, FL, IEEE. doi: 10.1109/IPDPS54959.2023.00102
Rosofsky, S. G., and E. A. Huerta. “Magnetohydrodynamics with Physics Informed Neural Operators,” Machine Learning: Science and Technology (July 2023), IOP Publishing. doi: 10.1088/2632-2153/ace30a
Schanen, M., S. H. K. Narayanan, S. Williamson, V. Churavy, W. S. Moses, and L. Paehler. “Transparent Checkpointing for Automatic Differentiation of Program Loops Through Expression Transformations,” Computational Science – ICCS 2023: 23rd International Conference (July 2023), Prague, Czech Republic, ACM, pp. 483-497. doi: 10.1007/978-3-031-36024-4_37
Shovon, A. R., T. Gilray, K. Micinski, and S. Kumar. “Towards Iterative Relational Algebra on the GPU,” 2023 USENIX Annual Technical Conference (USENIX ATC 23) (July 2023), Boston, MA, USENIX Association, pp. 1009-1016,
Sun, Z. H., G. Hagen, and T. Papenbrock. “Coupled-Cluster Theory for Strong Entanglement in Nuclei,” Physical Review C (July 2023), APS. doi: 10.1103/PhysRevC.108.014307
Tsai, Y.-H. M., N. Beams, and H. Anzt. “Three-Precision Algebraic Multigrid on GPUs,” Future Generation Computer Systems (July 2023), Elsevier. doi: 10.1016/j.future.2023.07.024
Valentini, P., M. S. Grover, A. M. Verhoff, and N. J. Bisek. “Near-Continuum, Hypersonic Oxygen Flow over a Double Cone Simulated by Direct Simulation Monte Carlo Informed from Quantum Chemistry,” Journal of Fluid Mechanics (July 2023), Cambridge University Press. doi: 10.1017/jfm.2023.437
Van den Berg, D. M. N., P. Nascimento de Lima, A. B. Knudsen, C. M. Rutter, D. Weinberg, I. Lansdorp-Vogelaar, A. G. Zauber, A. I. Hahn, F. A. Escudero, C. E. Maerzluft, A. Katsara, K. M. Kuntz, J. M. Inamodi, N. Collier, J. Ozik, L. A. van Duuren, R. van den Puttelaar, M. Harlass, C. L. Seguin, B. Davidi, C. Pineda-Antunez, E. J. Feuer, and L. de Jonge. “NordICC Trial Results in Line with Expected Colorectal Cancer Mortality Reduction after Colonoscopy: A Modeling Study,” Gastroentereology (July 2023), Elsevier. doi: 10.1053/j.gastro.2023.06.035
Verma, G., S. Raskar, Z. Xie, A. M. Malik, M. Emani, and B. Chapman. “Transfer Learning Across Heterogeneous Features for Efficient Tensor Program Generation,” ExHET 23: Proceedings of the 2nd International Workshop on Extreme Heterogeneity Solutions (July 2023), ACM, pp. 1-6. doi: 10.1145/3587278.3595644
Vincenti, H., T. Clark, L. Fedeli, P. Martin, A. Sainte-Marie, and N. Zaim. “Plasma Mirrors as a Path to the Schwinger Limit: Theoretical and Numerical Developments,” The European Physical Journal Special Topics (July 2023), Springer Nature. doi: 10.1140/epjs/s11734-023-00909-2
Zhang, Z., I. Hermans, and A. N. Alexandrova. “Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane,” Journal of the American Chemical Society (July 2023), ACS. doi: 10.1021/jacs.3c04613
Zhao, J., C. Bertoni, J. Young, K. Harms, V. Sarkar, and B. Videau. “HIPLZ: Enabling Performance Portability for Exascale Systems,” Concurrency and Computation: Practice and Experience (July 2023), John Wiley and Sons. doi: 10.1002/cpe.7866
AUGUST
Ali, S., S. Calvez, P. Carns, M. Dorier, P. Ding, J. Kowalkowski, R. Latham, A. Norman, M. Paterno, R. Ross, S. Sehrish, S. Snyder, and J. Soumagne. “HEPnOS: A Specialized Data Service for High Energy Physics Analysis,” 2023 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) (August 2023), St. Petersburg, FL, IEEE. doi: 10.1109/IPDPSW59300.2023.00108
Azizi, K., M. Gori, U. Morzan, A. Hassanali, and P. Kurian. “Examining the Origins of Observed Terahertz Modes from an Optically Pumped Atomistic Model Protein in Aqueous Solution,” PNAS Nexus (August 2023), Oxford University Press. doi: 10.1093/pnasnexus/pgad257
Brahlek, M., A. R. Mazza, A. Annaberdiyev, M. Chilcote, G. Rimal, G. B. Halász, A. Pham, Y.-Y. Pai, J. T. Krogel, J. Lapano, B. J. Lawrie, G. Eres, J. McChesney, T. Prokscha, A. Suter, S. Oh, J. W. Freeland, Y. Cao, J. S. Gardner, Z. Salman, R. G. Moore, P. Ganesh, and T. Z. Ward. “Emergent Magnetism with Continuous Control in the Ultrahigh-Conductivity Layered Oxide PdCoO2,” Nano Letters (August 2023), ACS. doi: 10.1021/acs.nanolett.3c01065
Chen, S., F. Browne, P. Doornenbal, J. Lee, A. Obertelli, Y. Tsunoda, T. Otsuka, Y. Chazono, G. Hagen, J. D. Holt, G. R. Jansen, K. Ogata, N. Shimizu, Y. Utsuno, K. Yoshida, N. L. Achouri, H. Baba, D. Calvet, F. Château, N. Chiga, A. Corsi, M. L. Cortés, A. Delbart, J.-M. Gheller, A. Giganon, A. Gillibert, C. Hilaire, T. Isobe, T. Kobayashi, Y. Kubota, V. Lapoux, H. N. Liu, T. Motobayashi, I. Murray, H. Otsu, V. Panin, N. Paul, W. Rodriguez, H. Sakurai, M. Sasano, D. Steppenbeck, L. Stuhl, Y. L. Sun, Y. Togano, T. Uesaka, K. Wimmer, K. Yoneda, O. Aktas, T. Aumann, L. X. Chung, F. Flavigny, S. Franchoo, I. Gasparic, R.-B. Gerst, J. Gibelin, K. I. Hahn, D. Kim, T. Koiwai, Y. Kondo, P. Koseoglou, C. Lehr, B. D. Linh, T. Lokotko, M. MacCormick, K. Moschner, T. Nakamura, S. Y. Park, D. Rossi, E. Sahin, P.-A. Söderström, D. Sohler, S. Takeuchi, H. Törnqvist, V. Vaquero, V. Wagner, S. Wang, V. Werner, X. Xu, H. Yamada, D. Yan, Z. Yang, M. Yasuda, and L. Zanetti. “Level Structures of 56,58Ca Cast Doubt on a Doubly Magic 60Ca,” Physics Letters B (August 2023), Elsevier. doi: 10.1016/j.physletb.2023.138025
Collier, N., J. M. Wozniak, A. Stevens, Y. Babuji, M. Binois, A. Fadikar, A. Würth, K. Chard, and J. Ozik. “Developing Distributed High-Performance Computing Capabilities of an Open Science Platform for Robust Epidemic Analysis,” 2023 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) (August 2023), St. Petersburg, FL, IEEE. doi: 10.1109/ipdpsw59300.2023.00143
Dong, B., J. L. Bez, and S. Byna. “AIIO: Using Artificial Intelligence for Job-Level and Automatic I/O Performance Bottleneck Diagnosis,” HPDC ‘23: Proceedings of the 32nd International Symposium on High-Performance Parallel and Distributed Computing (August 2023), ACM, pp. 155-167. doi: 10.1145/3588195.3592986
Grover, M. S., A. M. Verhoff, P. Valentini, and N. J. Bisek. “First Principles Simulation of Reacting Hypersonic Flow over a Blunt Wedge,” Physics of Fluids (August 2023), AIP Publishing. doi: 10.1063/5.0161570
Hannon, S., B. C. Whitmore, J. C. Lee, D. A. Thilker, S. Deger, E. A. Huerta, W. Wei, B. Mobasher, R. Klessen, M. Boquien, D. A. Dale, M. Chevance, K. Grasha, P. Sanchez-Blazquez, T. Williams, F. Scheuermann, B. Groves, H. Kim, J. M. D. Kruijssen, and the PHANGS-HST Team. “Star Cluster Classification Using Deep Transfer Learning with PHANGS-HST,” Monthly Notices of the Royal Astronomical Society (August 2023), Oxford University Press. doi: 10.1093/mnras/stad2238
Hosseini, R., F. Simini, V. Vishwanath, R. Sivakumar, S. Shanmugavelu, Z. Chen, L. Zlotnik, M. Wang, P. Colangelo, A. Deng, P. Lassen, and S. Pathan. “Exploring the Use of Dataflow Architectures for Graph Neural Network Workloads,” High Performance Computing: ISC High Performance 2023 International Workshops (August 2023), Hamburg, Germany, ACM, pp. 648-661. doi: 10.1007/978-3-031-40843-4_48
Johnson, M. S., M. Gierada, E. D. Hermes, D. H. Bross, K. Sargsyan, H. N. Najm, and J. Zádor. “Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics,” Journal of Chemical Information and Modeling (August 2023), ACS Publications. doi: 10.1021/acs.jcim.3c00948
Lee, H., S. Poncé, K. Bushick, S. Hajinazar, J. Lafuente-Bartolome, J. Leveillee, C. Lian, J.-M. Lihm, F. Macheda, H. Mori, H. Paudyal, W. H. Sio, S. Tiwari, M. Zacharias, X. Zhang, N. Bonini, E. Kioupakis, E. R. Margine, and F. Giustino. “Electron–Phonon Physics from First Principles Using the EPW Code,” npj Computational Materials (August 2023), Springer Nature. doi: 10.1038/s41524-023-01107-3
Lenard, B., E. Pershey, Z. Nault, and A. Rasin. “An Approach for Efficient Processing of Machine Operational Data,” Database and Expert Systems Applications: 34th International Conference, DEXA 2023 (August 2023), Penang, Malaysia, ACM, pp. 129-146. doi: 10.1007/978-3-031-39847-6_9
Linker, T. M., K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta. “Induction and Ferroelectric Switching of Flux Closure Domains in Strained PbTiO3 with Neural Network Quantum Molecular Dynamics,” Nano Letters (August 2023), ACS Publications. doi: 10.1021/acs.nanolett.3c01885
Lovato, A., A. Nikolakopoulos, N. Rocco, and N. Steinberg. “Lepton–Nucleus Interactions within Microscopic Approaches,” Universe (August 2023), MDPI. doi: 10.3390/universe9080367
Mecham, N. J., I. A. Bolotnov, and E. L. Popov. “Quantifying HFIR Turbulence by Variable Curvature Channels,” 20th International Topical Meeting on Nuclear Reactor Thermal Hydraulics (NURETH-20) (August 2023), Washington, DC, American Nuclear Society, pp. 1194-1205. doi: 10.13182/nureth20-40044
Monniot, J., F. Tessier, M. Robert, and G. Antoniu. “Supporting Dynamic Allocation of Heterogeneous Storage Resources on HPC Systems,” Concurrency and Computation: Practice and Experience (August 2023), John Wiley and Sons. doi: 10.1002/cpe.7890
Roy, R. B., T. Patel, R. Liew, Y. N. Babuji, R. Chard, and D. Tiwari. “ProPack: Executing Concurrent Serverless Functions Faster and Cheaper,” HPDC ‘23: Proceedings of the 32nd International Symposium on High-Performance Parallel and Distributed Computing (August 2023), ACM, pp. 211-224. doi: 10.1145/3588195.3592988
Wan, L., K. Kim, A. M. Dive, B. Wang, T. W. Heo, M. Wood, and B. C. Wood. “Multiscale Modeling of Heterogeneous Interfaces in All Solid-State Batteries,” ECS Meeting Abstracts (August 2023), IOP Publishing. doi: 10.1149/ma2023-0161045mtgabs
Wang, T., and A. Burrows. “Neutrino-Driven Winds in Three-Dimensional Core-Collapse Supernova Simulations,” The Astrophysical Journal (August 2023), IOP Publishing. doi: 10.3847/1538-4357/ace7b2
Ward, L., J. G. Pauloski, V. Hayot-Sasson, R. Chard, Y. Babuji, G. Sivaraman, S. Choudhury, K. Chard, R. Thakur, and I. Foster. “Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources,” 2023 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) (August 2023), St. Petersburg, FL, IEEE. doi: 10.1109/IPDPSW59300.2023.00018
Xie, Z., S. Raskar, M. Emani, and V. Vishwanath. “TrainBF: High-Performance DNN Training Engine Using BFloat16 on AI Accelerators,” Euro-Par 2023: Parallel Processing (August 2023), Springer Nature, pp. 458-473. doi: 10.1007/978-3-031-39698-4_31
SEPTEMBER
Ahn, J., I. Hong, G. Lee, H. Shin, A. Benali, J. T. Krogel, and Y. Kwon. “Structural Stability of Graphene-Supported Pt Layers: Diffusion Monte Carlo and Density Functional Theory Calculations,” The Journal of Physical Chemistry C (September 2023), ACS. doi: 10.1021/acs.jpcc.3c03160
Blum, T., P. A. Boyle, M. Bruno, D. Giusti, V. Gülpers, R. C. Hill, T. Izubuchi, Y.-C. Jang, L. Jin, C. Jung, A. Jüttner, C. Kelly, C. Lehner, N. Matsumoto, R. D. Mawhinney, A. S. Meyer, and J. T. Tsang. “Update of Euclidean Windows of the Hadronic Vacuum Polarization,” Physical Review D (September 2023), APS. doi: 10.1103/physrevd.108.054507
Boëzennec, R., F. Dufossé, and G. Pallez. “Optimization Metrics for the Evaluation of Batch Schedulers in HPC,” Job Scheduling Strategies for Parallel Processing: 26th Workshop, JSSPP 2023 (September 2023), St. Petersburg, FL, ACM, pp. 97-115. doi: 10.1007/978-3-031-43943-8_5
Chen, L., P.-H. Lin, T. Vanderbruggen, C. Liao, M. Emani, and B. de Supinski. “LM4HPC: Towards Effective Language Model Application in High-Performance Computing,” IWOMP 2023: OpenMP: Advanced Task-Based, Device and Compiler Programming (September 2023), Springer Nature, pp. 18-33. doi: 10.1007/978-3-031-40744-4_2
Chitty-Venkata, K. T., Y. Bian, M. Emani, V. Vishwanath, and A. K. Somani. “Differentiable Neural Architecture, Mixed Precision and Accelerator Co-Search,” IEEE Access (September 2023), IEEE. doi: 10.1109/ACCESS.2023.3320133
Chitty-Venkata, K. T., S. Mittal, M. Emani, V. Vishwanath, and A. K. Somani. “A Survey of Techniques for Optimizing Transformer Inference,” Journal of Systems Architecture (September 2023), Elsevier. doi: 10.1016/j.sysarc.2023.102990
Haberlie, A. M., W. S. Ashley, V. A. Gensini, and A. C. Michaels. “The Ratio of Mesoscale Convective System Precipitation to Total Precipitation Increases in Future Climate Change Scenarios,” npj Climate and Atmospheric Science (September 2023), Springer Nature. doi: 10.1038/s41612-023-00481-5
Himanshu, K. Chakraborty, and T. K. Patra. “Developing Efficient Deep Learning Model for Predicting Copolymer Properties,” Physical Chemistry Chemical Physics (September 2023), Royal Society of Chemistry. doi: 10.1039/d3cp03100d
Isazawa, T., and J. M. Cole. “Automated Construction of a Photocatalysis Dataset for Water-Splitting Applications,” Scientific Data (September 2023), Springer Nature. doi: 10.1038/s41597-023-02511-6
König, K., S. Fritzsche, G. Hagen, J. D. Holt, A. Klose, J. Lantis, Y. Liu, K. Minamisono, T. Miyagi, W. Nazarewicz, T. Papenbrock, S. V. Pineda, R. Powel, and P.-G. Reinhard. “Surprising Charge-Radius Kink in the Sc Isotopes at N=20,” Physical Review Letters (September 2023), APS. doi: 10.1103/PhysRevLett.131.102501
Navrátil, P., K. Kravvaris, P. Gysbers, C. Hebborn, G. Hupin, and S. Quaglioni. “Ab Initio Investigations of A=8 Nuclei: α–α Scattering, Deformation in 8He, Radiative Capture of Protons on 7Be and 7Li and the X17 Boson,” Journal of Physics: Conference Series (September 2023), vol. 2586, IOP Publishing. doi: 10.1088/1742-6596/2586/1/012062
Navrátil, P., and S. Quaglioni. “Ab Initio Nuclear Reaction Theory with Applications to Astrophysics,” Handbook of Nuclear Physics (September 2023), Springer, Singapore, pp. 1545-1590. doi: 10.1007/978-981-19-6345-2_7
Nicolae, B., T. Z. Islam, R. Ross, H. Van Dam, K. Assogba, P. Shpilker, M. Titov, M. Turilli, T. Wang, O. O. Kilic, S. Jha, and L. C. Pouchard. “Building the I (Interoperability) of FAIR for Performance Reproducibility of Large-Scale Composable Workflows in RECUP,” 2023 IEEE 19th International Conference on e-Science (e-Science) (September 2023), Limassol, Cyprus, IEEE. doi: 10.1109/e-Science58273.2023.10254808
Saeedizade, E., R. Taheri, and E. Arslan. “I/O Burst Prediction for HPC Clusters Using Darshan Logs,” 2023 IEEE 19th International Conference on e-Science (e-Science) (September 2023), Limassol, Cyprus, IEEE. doi: 10.1109/e-Science58273.2023.10254871
Yalamanchi, K. K., S. Kommalapati, P. Pal, N. Kuzhagaliyeva, A. S. AlRamadan, B. Mohan, Y. Pei, S. M. Sarathy, E. Cenker, and J. Badra. “Uncertainty Quantification of a Deep Learning Fuel Property Prediction Model,” Applications in Energy and Combustion Science (September 2023), Elsevier. doi: 10.1016/j.jaecs.2023.100211
Zhang, C., F. Gygi, and G. Galli. “Engineering the Formation of Spin-Defects from First Principles,” Nature Communications (September 2023), Springer Nature. doi: 10.1038/s41467-023-41632-9
OCTOBER
Burrows, A., D. Vartanyan, and T. Wang. “Black Hole Formation Accompanied by the Supernova Explosion of a 40 M⊙ Progenitor Star,” The Astrophysical Journal (October 2023), IOP Publishing. doi: 10.3847/1538-4357/acfc1c
Chen, Y., E. M. Y. Lee, P. S. Gil, P. Ma, C. V. Amanchukwu, and J. J. de Pablo. “Molecular Engineering of Fluoroether Electrolytes for Lithium Metal Batteries,” Molecular Systems Design and Engineering (October 2023), Royal Society of Chemistry. doi: 10.1039/d2me00135g
Datta, D., and M. S. Gordon. “Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives,” Journal of Chemical Theory and Computation (October 2023), ACS Publications. doi: 10.1021/acs.jctc.3c00876
Harb, H., S. N. Elliott, L. Ward, I. T. Foster, S. J. Klippenstein, L. A. Curtiss, and R. S. Assary. “Uncovering Novel Liquid Organic Hydrogen Carriers: A Systematic Exploration of Chemical Compound Space Using Cheminformatics and Quantum Chemical Methods,” Digital Discovery (October 2023), Royal Society of Chemistry. doi: 10.1039/D3DD00123G
Huang, S., and J. M. Cole. “ChemDataWriter: A Transformer-Based Toolkit for Auto-Generating Books That Summarise Research,” Digital Discovery (October 2023), Royal Society of Chemistry. doi: 10.1039/D3DD00159H
Kravvaris, K., P. Navrátil, S. Quaglioni, C. Hebborn, and G. Hupin. “Ab Initio Informed Evaluation of the Radiative Capture of Protons on 7Be,” Physics Letters B (October 2023), Elsevier. doi: 10.1016/j.physletb.2023.138156
Liu, X., S. Jiang, A. Vasan, A. Brace, O. Gokdemir, T. Brettin, F. Xia, I. Foster, and R. Stevens. “DrugImprover: Utilizing Reinforcement Learning for Multi-Objective Alignment in Drug Optimization,” NeurIPS 2023 Workshop on New Frontiers of AI for Drug Discovery and Development (October 2023), New Orleans, LA, Neural Information Processing Systems Foundation.
Minch, P., R. Bhattarai, and T. D. Rhone. “Data-Driven Study of Magnetic Anisotropy in Transition Metal Dichalcogenide Monolayers,” Solid State Communications (October 2023), Elsevier. doi: 10.1016/j.ssc.2023.115248
Vartanyan, D., and A. Burrows. “Neutrino Signatures of 100 2D Axisymmetric Core-Collapse Supernova Simulations,” Monthly Notices of the Royal Astronomical Society (October 2023), Oxford University Press. doi: 10.1093/mnras/stad2887
Wan, S., A. P. Bhati, and P. V. Coveney. “Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions,” Journal of Chemical Theory and Computation (October 2023), ACS. doi: 10.1021/acs.jctc.3c00842
Zahariev, F., P. Xu, B. M. Westheimer, S. Webb, J. G. Vallejo, A. Tiwari, V. Sundriyal, M. Sosonkina, J. Shen, G. Schoendorff, M. Schlinsog, T. Sattasathuchana, K. Ruedenberg, L. B. Roskop, A. P. Rendell, D. Poole, P. Piecuch, B. Q. Pham, V. Mironov, J. Mato, S. Leonard, S. S. Leang, J. Ivanic, J. Hayes, T. Harville, K. Gururangan, E. Guidez, I. S. Gerasimov, C. Friedl, K. N. Ferreras, G. Elliott, D. Datta, D. Del Angel Cruz, L. Carrington, C. Bertoni, G. M. J. Barca, M. Alkan, and M. S. Gordon. “The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures,” Journal of Chemical Theory and Computation (October 2023), ACS. doi: 10.1021/acs.jctc.3c00379
Zyvagin, M., A. Brace, K. Hippie, Y. Deng, B. Zhang, C. O. Bohorquez, A. Clyde, B. Kale, D. Perez-Rivera, H. Ma, C. M. Mann, M. Irvin, J. G. Pauloski, L. Ward, V. Hayot-Sasson, M. Emani, S. Foreman, Z. Xie, D. Lin, M. Shukla, W. Nie, J. Romero, C. Dallago, A. Vahdat, C. Xiao, T. Gibbs, I. Foster, J. J. Davis, M. E. Papka, T. Brettin, R. Stevens, A. Anandkumar, V. Vishwanath, and A. Ramanathan. “GenSLMs: Genome-Scale Language Models Reveal SARS-CoV-2 Evolutionary Dynamics,” The International Journal of High Performance Computing Applications (October 2023), SAGE Publications. doi: 10.1177/10943420231201154
NOVEMBER
Abbott, R., M. S. Albergo, A. Botev, D. Boyda, K. Cranmer, D. C. Hackett, A. G. D. G. Matthews, S. Racanière, A. Razavi, D. J. Rezende, F. Romero-López, P. E. Shanahan, and J. M. Urban. “Aspects of Scaling and Scalability for Flow-Based Sampling of Lattice QCD,” The European Physical Journal A (November 2023), Springer Nature. doi: 10.1140/epja/s10050-023-01154-w
Antepara, O., S. Williams, H. Johansen, T. Zhao, S. Hirsch, P. Goyal, and M. Hall. “Performance Portability Evaluation of Blocked Stencil Computations on GPUs,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 1007-1018. doi: 10.1145/3624062.3624177
Antepara, O., S. Williams, S. Kruger, T. Bechtel, J. McClenaghan, and L. Lao. “Performance-Portable GPU Acceleration of the EFIT Tokamak Plasma Equilibrium Reconstruction Code,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 1939-1948. doi: 10.1145/3624062.3624607
Babu, A. V., T. Zhou, S. Kandel, T. Bicer, Z. Liu, W. Judge, D. J. Ching, Y. Jiang, S. Veseli, S. Henke, R. Chard, Y. Yao, E. Sirazitdinova, G. Gupta, M. V. Holt, I. T. Foster, A. Miceli, and M. J. Cherukara. “Deep Learning at the Edge Enables Real-Time Streaming Ptychographic Imaging,” Nature Communications (November 2023), Springer Nature. doi: 10.1038/s41467-023-41496-z
Barik, R., S. Raskar, M. Emani, and V. Vishwanath. “Characterizing the Performance of Triangle Counting on Graphcore’s IPU Architecture,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 1949-1957. doi: 10.1145/3624062.3624608
Baughman, M., N. Hudson, R. Chard, A. Bauer, I. Foster, and K. Chard. “Tournament-Based Pretraining to Accelerate Federated Learning,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 109-115. doi: 10.1145/3624062.3626089
Brace, A., R. Vescovi, R. Chard, N. D. Saint, A. Ramanathan, N. J. Zaluzec, and I. Foster. “Linking the Dynamic PicoProbe Analytical Electron-Optical Beam Line / Microscope to Supercomputers,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM. doi: 10.1145/3624062.3624614
Cendejas, M. C., O. A. P. Mellone, U. Kurumbail, Z. Zhang, J. H. Jansen, F. Ibrahim, S. Dong, J. Vinson, A. N. Alexandrova, D. Sokaras, S. R. Bare, and I. Hermans. “Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-ray Raman Spectroscopy,” Journal of the American Chemical Society (November 2023), ACS. doi: 10.1021/jacs.3c08679
Chakraborty, TC, J. Wang, Y. Qian, W. Pringle, Z. Yang, and P. Xue. “Urban Versus Lake Impacts on Heat Stress and Its Disparities in a Shoreline City,” GeoHealth (November 2023), John Wiley and Sons. doi: 10.1029/2023GH000869
Chen, L., X. Ding, M. Emani, T. Vanderbruggen, P.-H. Lin, and C. Liao. “Data Race Detection Using Large Language Models,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 215-223. doi: 10.1145/3624062.3624088
Chowdhury, S., F. Li, A. Stubbings, J. New, A. Garg, S. Correa, and K. Bacabac. “Bias Correction in Urban Building Energy Modeling for Chicago Using Machine Learning,” 2023 Fourth International Conference on Intelligent Data Science Technologies and Applications (IDSTA) (November 2023), Kuwai, Kuwait, IEEE. doi: 10.1109/idsta58916.2023.10317837
Dharuman, G., L. Ward, H. Ma, P. V. Setty, O. Gokdemir, S. Foreman, M. Emani, K. Hippe, A. Brace, K. Keipert, T. Gibbs, I. Foster, A. Anandkumar, V. Vishwanath, and A. Ramanathan. “Protein Generation via Genome-scale Language Models with Bio-physical Scoring,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 95-101. doi: 10.1145/3624062.3626087
Ding, X., L. Chen, M. Emani, C. Liao, P.-H. Lin, T. Vanderbruggen, Z. Xie, A. Cerpa, and W. Du. “HPC-GPT: Integrating Large Language Model for High-Performance Computing,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 951-960. doi: 10.1145/3624062.3624172
Ditte, M., M. Barborini, L. M. Sandonas, and A. Tkatchenko. “Molecules in Environments: Toward Systematic Quantum Embedding of Electrons and Drude Oscillators,” Physical Review Letters (November 2023), APS. doi: 10.1103/physrevlett.131.228001
Fox, D., J. M. M. Diaz, and X. Li. “A gem5 Implementation of the Sequential Codelet Model: Reducing Overhead and Expanding the Software Memory Interface,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 839-846. doi: 10.1145/3624062.3624152
Grassi, A., H. G. Rinderknecht, G. F. Swadling, D. P. Higginson, H.-S. Park, A. Spitkovsky, and F. Fiuza. “Electron Injection via Modified Diffusive Shock Acceleration in High-Mach-Number Collisionless Shocks,” The Astrophysical Journal Letters (November 2023), IOP Publishing. doi: 10.3847/2041-8213/ad0cf9
Gu, C., Z. H. Sun, G. Hagen, and T. Papenbrock. “Entanglement Entropy of Nuclear Systems,” Physical Review C (November 2023), APS. doi: 10.1103/PhysRevC.108.054309
Gueroudji, A., J. Bigot, B. Raffin, and R. Ross. “Dask-Extended External Tasks for HPC/ML in Transit Workflows,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 831-838. doi: 10.1145/3624062.3624151
Hossain, K., R. Balin, C. Adams, T. Uram, K. Kumaran, V. Vishwanath, T. Dey, S. Goswami, J. Lee, R. Ramer, and K. Yamada. “Demonstration of Portable Performance of Scientific Machine Learning on High Performance Computing Systems,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 644-647. doi: 10.1145/3624062.3624138
Huang, Y., S. Di, X. Yu, G. Li, and F. Cappello. “cuSZp: An Ultra-Fast GPU Error-Bounded Lossy Compression Framework with Optimized End-to-End Performance,” SC ‘23: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (November 2023), ACM, pp. 1-13. doi: 10.1145/3581784.3607048
Kanhaiya, K., M. Nathanson, P. J. in ‘t Veld, C. Zhu, I. Nikiforov, E. B. Tadmor, Y. K. Choi, W. Im, R. K. Mishra, and H. Heinz. “Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale,” Journal of Chemical Theory and Computation (November 2023), ACS. doi: 10.1021/acs.jctc.3c00750
Kéruzoré, F., L. E. Bleem, M. Buehlmann, J. D. Emberson, N. Frontiere, S. Habib, K. Heitmann, and P. Larsen. “Optimization and Quality Assessment of Baryon Pasting for Intracluster Gas using the Borg Cube Simulation,” The Open Journal of Astrophysics (November 2023), Maynooth Academic Publishing. doi: 10.21105/astro.2306.13807
Kumari, S., A. N. Alexandrova, and P. Sautet. “Nature of Zirconia on a Copper Inverse Catalyst Under CO2 Hydrogenation Conditions,” Journal of the American Chemical Society (November 2023), ACS. doi: 10.1021/jacs.3c09947
Liu, M., C. Oh, J. Liu, L. Jiang, and Y. Alexeev. “Simulating Lossy Gaussian Boson Sampling with Matrix-Product Operators,” Physical Review A (November 2023), APS. doi: 10.1103/physreva.108.052604
Lykov, D., R. Shaydulin, Y. Sun, Y. Alexeev, and M. Pistoia. “Fast Simulation of High-Depth QAOA Circuits,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM. doi: 10.1145/3624062.3624216
Martin, A., G. Liu, W. Ladd, S. Lee, J. Gounley, J. Vetter, S. Patel, S. Rizzi, V. Mateevitsi, J. Insley, and A. Randles. “Performance Evaluation of Heterogeneous GPU Programming Frameworks for Hemodynamic Simulations,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 1126-1137. doi: 10.1145/3624062.3624188
Mateevitsi, V. A., M. Bode, N. Ferrier, P. Fischer, J. H. Göbbert, J. A. Insley, Y.-H. Lan, M. Min, M. E. Papka, S. Patel, S. Rizzi, and J. Windgassen. “Scaling Computational Fluid Dynamics: In Situ Visualization of NekRS using SENSEI,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 862-867. doi: 10.1145/3624062.3624159
Narykov, O., Y. Zhu, T. Brettin, Y. Evrard, A. Partin, M. Shukla, P. Vasanthakumari, J. Doroshow, and R. Stevens. “Entropy-Based Regularization on Deep Learning Models for Anti-Cancer Drug Response Prediction,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 121-122. doi: 10.1145/3624062.3624080
Parraga, H., J. Hammonds, S. Henke, S. Veseli, W. Allcock, B. Côté, R. Chard, S. Narayanan, and N. Schwarz. “Empowering Scientific Discovery through Computing at the Advanced Photon Source,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 2126-2132. doi: 10.1145/3624062.3624612
Pauloski, J. G., V. Hayot-Sasson, L. Ward, N. Hudson, C. Sabino, M. Baughman, K. Chard, and I. Foster. “Accelerating Communications in Federated Applications with Transparent Object Proxies,” SC ‘23: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (November 2023), ACM. doi: 10.1145/3581784.3607047
Pautsch, E., J. Li, S. Rizzi, G. K. Thiruvathukal, and M. Pantoja. “Optimized Uncertainty Estimation for Vision Transformers: Enhancing Adversarial Robustness and Performance Using Selective Classification,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 391-394. doi: 10.1145/3624062.3624106
Prince, M., D. Gürsoy, D. Sheyfer, R. Chard, B. Côté, H. Parraga, B. Frosik, J. Tischler, and N. Schwarz. “Demonstrating Cross-Facility Data Processing at Scale With Laue Microdiffraction,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 2133-2139. doi: 10.1145/3624062.3624613
Rangel, E. M., S. J. Pennycook, A. Pope, N. Frontiere, Z. Ma, and V. Madanath. “A Performance-Portable SYCL Implementation of CRK-HACC for Exascale,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 1114-1125. doi: 10.1145/3624062.3624187
Rutter, C. M., P. N. de Lima, C. E. Maerzluft, F. P. May, and C. C. Murphy. “Black-White Disparities in Colorectal Cancer Outcomes: A Simulation Study of Screening Benefit,” JNCI Monographs (November 2023), Oxford University Press. doi: 10.1093/jncimonographs/lgad019
Shepard, C., and Y. Kanai. “Ion-Type Dependence of DNA Electronic Excitation in Water under Proton, α-Particle, and Carbon Ion Irradiation: A First-Principles Simulation Study,” The Journal of Physical Chemistry B (November 2023), ACS Publications. doi: 10.1021/acs.jpcb.3c05446
Siefert, C. M., C. Pearson, S. L. Olivier, A. Prokopenko, J. Hu, and T. J. Fuller. “Latency and Bandwidth Microbenchmarks of US Department of Energy Systems in the June 2023 Top 500 List,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 1298-1305. doi: 10.1145/3624062.3624203
Träff, J. L., S. Hunold, I. Vardas, and N. M. Funk. “Uniform Algorithms for Reduce-Scatter and (Most) Other Collectives for MPI,” 2023 IEEE International Conference on Cluster Computing (CLUSTER) (November 2023), Santa Fe, NM, IEEE. doi: 10.1109/cluster52292.2023.00031
Underwood, R. R., S. Di, S. Jin, M. H. Rahman, A. Khan, and F. Cappello. “LibPressio-Predict: Flexible and Fast Infrastructure for Inferring Compression Performance,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 272-280. doi: 10.1145/3624062.3625124
Vasan, A., T. Brettin, R. Stevens, A. Ramanathan, and V. Vishwanath. “Scalable Lead Prediction with Transformers using HPC Resources,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 123. doi: 10.1145/3624062.3624081
Veseli, S., J. Hammonds, S. Henke, H. Parraga, and N. Schwarz. “Streaming Data from Experimental Facilities to Supercomputers for Real-Time Data Processing,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 2110-2117. doi: 10.1145/3624062.3624610
Wan, S., A. P. Bhati, A. D. Wade, and P. V. Coveney. “Ensemble-Based Approaches Ensure Reliability and Reproducibility,” Journal of Chemical Information and Modeling (November 2023), ACS. doi: 10.1021/acs.jcim.3c01654
Wilkins, M., H. Wang, P. Liu, B. Pham, Y. Guo, R. Thakur, P. Dinda, and N. Hardavellas. “Generalized Collective Algorithms for the Exascale Era,” 2023 IEEE International Conference on Cluster Computing (CLUSTER) (November 2023), Santa Fe, NM, IEEE. doi: 10.1109/cluster52292.2023.00013
Zhang, C., B. Sun, X. Yu, Z. Xie, W. Zheng, K. A. Iskra, P. Beckman, and D. Tao. “Benchmarking and In-Depth Performance Study of Large Language Models on Habana Gaudi Processors,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 1759-1766. doi: 10.1145/3624062.3624257
Zubair, M., A. Walden, G. Nastac, E. Nielsen, C. Bauinger, and X. Zhu. “Optimization of Ported CFD Kernels on Intel Data Center GPU Max 1550 using oneAPI ESIMD,” SC-W ‘23: Proceedings of the SC ‘23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (November 2023), ACM, pp. 1705-1712. doi: 10.1145/3624062.3624251
DECEMBER
Babbar, A., S. Ragunathan, D. Mitra, A. Dutta, and T. K. Patra. “Explainability and Extrapolation of Machine Learning Models for Predicting the Glass Transition Temperature of Polymers,” Journal of Polymer Science (December 2023), John Wiley and Sons. doi: 10.1002/pol.20230714
Barwey, S., V., Shankar, V. Viswanathan, and R. Maulik, “Multiscale Graph Neural Network Autoencoders for Interpretable Scientific Machine Learning,” Journal of Computational Physics (December 2023), Elsevier. doi: 10.1016/j.jcp.2023.112537
Chen, J. L., J. L. Prelesnik, B. Liang, Y. Sun, M. Bhatt, C. Knight, K. Mahesh, and J. I. Siepmann. “Large-Scale Molecular Dynamics Simulations of Bubble Collapse in Water: Effects of System Size, Water Model, and Nitrogen,” The Journal of Chemical Physics (December 2023), AIP Publishing. doi: 10.1063/5.0181781
Ding, H. T., X. Gao, A. D. Hanlon, S. Mukherjee, P. Petreczky, Q. Shi, S. Syritsyn, and Y. Zhao. “Lattice QCD Predictions of Pion and Kaon Electromagnetic Form Factors at Large Momentum Transfer,” The 40th International Symposium on Lattice Field Theory (LATTICE2023) (December 2023), Batavia, IL, Sissa Medialab. doi: 10.22323/1.453.0320
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