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ORCIDHuub J. J. Van Dam
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Journal Articles
- 2022
[j6]Austin Clyde, Stephanie Galanie, Daniel W. Kneller
, Heng Ma, Yadu N. Babuji, Ben Blaiszik, Alexander Brace, Thomas S. Brettin, Kyle Chard, Ryan Chard, Leighton Coates, Ian T. Foster, Darin Hauner, Vilmos Kertesz, Neeraj Kumar, Hyungro Lee, Zhuozhao Li, André Merzky, Jurgen G. Schmidt, Li Tan, Mikhail Titov, Anda Trifan, Matteo Turilli, Hubertus Van Dam, Srinivas C. Chennubhotla, Shantenu Jha, Andrey Kovalevsky, Arvind Ramanathan, Martha S. Head, Rick Stevens:
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J. Chem. Inf. Model. 62(1): 116-128 (2022)- 2021
- [j5]Ian T. Foster, Mark Ainsworth, Julie Bessac, Franck Cappello, Jong Choi, Sheng Di, Zichao Wendy Di, Ali Murat Gok, Hanqi Guo, Kevin A. Huck, Christopher Kelly, Scott Klasky, Kerstin Kleese van Dam, Xin Liang, Kshitij Mehta, Manish Parashar, Tom Peterka, Line Pouchard, Tong Shu, Ozan Tugluk, Hubertus Van Dam, Lipeng Wan, Matthew Wolf, Justin M. Wozniak, Wei Xu, Igor Yakushin, Shinjae Yoo, Todd S. Munson:
Online data analysis and reduction: An important Co-design motif for extreme-scale computers. Int. J. High Perform. Comput. Appl. 35(6): 617-635 (2021) - [j4]David B. Williams-Young, Abhishek Bagusetty, Wibe A. de Jong, Douglas Doerfler, Hubertus Johannes Jacobus Van Dam, Álvaro Vázquez-Mayagoitia, Theresa L. Windus, Chao Yang:
Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx. Parallel Comput. 108: 102829 (2021) - 2010
- [j3]Marat Valiev, Eric J. Bylaska, Niranjan Govind, Karol Kowalski, Tjerk P. Straatsma, Hubertus Johannes Jacobus Van Dam, D. Wang, Jarek Nieplocha, Edoardo Aprà, Theresa L. Windus, Wibe A. de Jong:
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 181(9): 1477-1489 (2010) - 2006
- [j2]J. H. Van Lenthe, Renate Zwaans, Huub J. J. Van Dam, M. F. Guest:
Starting SCF calculations by superposition of atomic densities. J. Comput. Chem. 27(8): 926-932 (2006) - 1996
- [j1]Huub J. J. Van Dam, J. H. Van Lenthe, Gerard L. G. Sleijpen, Henk A. van der Vorst:
An improvement of Davidson's iteration method: Applications to MRCI and MRCEPA calculations. J. Comput. Chem. 17(3): 267-272 (1996)
Conference and Workshop Papers
- 2023
- [c14]Bogdan Nicolae, Tanzima Z. Islam, Robert B. Ross, Huub J. J. Van Dam, Kevin Assogba, Polina Shpilker, Mikhail Titov, Matteo Turilli, Tianle Wang, Ozgur O. Kilic, Shantenu Jha, Line C. Pouchard:
Building the I (Interoperability) of FAIR for Performance Reproducibility of Large-Scale Composable Workflows in RECUP. e-Science 2023: 1-7 - [c13]Wei Chen, Yihui Ren, Ai Kagawa, Matthew R. Carbone, Samuel Yen-Chi Chen, Xiaohui Qu, Shinjae Yoo, Austin Clyde, Arvind Ramanathan, Rick L. Stevens, Hubertus Van Dam, Deyu Lu:
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats. ICMLA 2023: 800-807 - [c12]Kevin Assogba, Bogdan Nicolae, Hubertus Van Dam, M. Mustafa Rafique:
Asynchronous Multi-Level Checkpointing: An Enabler of Reproducibility using Checkpoint History Analytics. SC Workshops 2023: 1748-1756 - 2021
- [c11]Aymen Al Saadi, Dario Alfè, Yadu N. Babuji, Agastya Bhati, Ben Blaiszik, Alexander Brace, Thomas S. Brettin, Kyle Chard, Ryan Chard, Austin Clyde, Peter V. Coveney, Ian T. Foster, Tom Gibbs, Shantenu Jha, Kristopher Keipert, Dieter Kranzlmüller, Thorsten Kurth, Hyungro Lee, Zhuozhao Li, Heng Ma, Gerald Mathias, André Merzky, Alexander Partin, Arvind Ramanathan, Ashka Shah, Abraham C. Stern, Rick Stevens, Li Tan, Mikhail Titov, Anda Trifan, Aristeidis Tsaris, Matteo Turilli, Huub J. J. Van Dam, Shunzhou Wan, David Wifling, Junqi Yin:
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. ICPP 2021: 40:1-40:12 - [c10]Hyungro Lee, André Merzky, Li Tan, Mikhail Titov, Matteo Turilli, Dario Alfè, Agastya Bhati, Alex Brace, Austin Clyde, Peter V. Coveney, Heng Ma, Arvind Ramanathan, Rick Stevens, Anda Trifan, Hubertus Van Dam, Shunzhou Wan, Sean R. Wilkinson, Shantenu Jha:
Scalable HPC & AI infrastructure for COVID-19 therapeutics. PASC 2021: 2:1-2:13 - 2020
- [c9]Christopher Kelly, Sungsoo Ha, Kevin A. Huck, Hubertus Van Dam, Line Pouchard, Gyorgy Matyasfalvi, Li Tang, Nicholas D'Imperio, Wei Xu, Shinjae Yoo, Kerstin Kleese van Dam:
Chimbuko: A Workflow-Level Scalable Performance Trace Analysis Tool. ISAV@SC 2020: 15-19 - 2019
- [c8]Cong Xie, Wonyong Jeong, Gyorgy Matyasfalvi, Hubertus Van Dam, Klaus Mueller, Shinjae Yoo, Wei Xu:
Exploratory Visual Analysis of Anomalous Runtime Behavior in Streaming High Performance Computing Applications. ICCS (1) 2019: 153-167 - [c7]Line Pouchard, Yuewei Lin, Hubertus Van Dam:
Replicating Machine Learning Experiments in Materials Science. PARCO 2019: 743-755 - 2018
- [c6]Cong Xie, Wei Xu, Sungsoo Ha, Kevin A. Huck, Sameer Shende, Hubertus Van Dam, Kerstin Kleese van Dam, Klaus Mueller:
Performance Visualization for TAU Instrumented Scientific Workflows. VISIGRAPP (3: IVAPP) 2018: 333-340 - 2016
- [c5]Abhinav Vishnu, Hubertus Van Dam, Nathan R. Tallent, Darren J. Kerbyson, Adolfy Hoisie:
Fault Modeling of Extreme Scale Applications Using Machine Learning. IPDPS 2016: 222-231 - 2015
- [c4]Nathan R. Tallent, Abhinav Vishnu, Hubertus Van Dam, Jeff Daily, Darren J. Kerbyson, Adolfy Hoisie:
Diagnosing the causes and severity of one-sided message contention. PPoPP 2015: 130-139 - 2014
- [c3]Jeff Daily, Abhinav Vishnu, Bruce J. Palmer, Hubertus Van Dam, Darren J. Kerbyson:
On the suitability of MPI as a PGAS runtime. HiPC 2014: 1-10 - 2013
- [c2]Abhinav Vishnu, Darren J. Kerbyson, Kevin J. Barker, Hubertus Van Dam:
Building Scalable PGAS Communication Subsystem on Blue Gene/Q. IPDPS Workshops 2013: 825-833 - 2010
- [c1]Abhinav Vishnu, Huub J. J. Van Dam, Wibe de Jong, Pavan Balaji, Shuaiwen Song:
Fault-tolerant communication runtime support for data-centric programming models. HiPC 2010: 1-9
Reference Works
- 2011
- [r1]Niranjan Govind, Eric J. Bylaska, Wibe A. de Jong, Karol Kowalski, Tjerk P. Straatsma, Marat Valiev, Hubertus Johannes Jacobus Van Dam:
NWChem. Encyclopedia of Parallel Computing 2011: 1345-1353
Informal and Other Publications
- 2024
- [i8]Vijayalakshmi Saravanan, Perry Siehien, Shinjae Yoo, Hubertus Van Dam, Thomas Flynn, Christopher Kelly, Khaled Z. Ibrahim:
An Evaluation of Real-time Adaptive Sampling Change Point Detection Algorithm using KCUSUM. CoRR abs/2402.10291 (2024) - 2023
- [i7]Wei Chen, Yihui Ren, Ai Kagawa, Matthew R. Carbone, Samuel Yen-Chi Chen, Xiaohui Qu, Shinjae Yoo, Austin Clyde, Arvind Ramanathan, Rick L. Stevens, Hubertus Johannes Jacobus Van Dam, Deyu Lu:
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats. CoRR abs/2308.01921 (2023) - 2020
- [i6]Yadu N. Babuji, Ben Blaiszik, Tom Brettin, Kyle Chard, Ryan Chard, Austin Clyde, Ian T. Foster, Zhi Hong, Shantenu Jha, Zhuozhao Li, Xuefeng Liu, Arvind Ramanathan, Yi Ren, Nicholaus Saint, Marcus Schwarting, Rick Stevens, Hubertus Van Dam, Rick Wagner:
Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release. CoRR abs/2006.02431 (2020) - [i5]David B. Williams-Young, Wibe A. de Jong, Hubertus Johannes Jacobus Van Dam, Chao Yang:
On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters. CoRR abs/2007.03143 (2020) - [i4]Sungsoo Ha, Wonyong Jeong, Gyorgy Matyasfalvi, Cong Xie, Kevin A. Huck, Jong Youl Choi, Abid Malik, Li Tang, Hubertus Van Dam, Line Pouchard, Wei Xu, Shinjae Yoo, Nicholas D'Imperio, Kerstin Kleese van Dam:
Chimbuko: A Workflow-Level Scalable Performance Trace Analysis Tool. CoRR abs/2008.13742 (2020) - [i3]Aymen Al Saadi, Dario Alfè, Yadu N. Babuji, Agastya Bhati, Ben Blaiszik, Thomas S. Brettin, Kyle Chard, Ryan Chard, Peter V. Coveney, Anda Trifan, Alex Brace, Austin Clyde, Ian T. Foster, Tom Gibbs, Shantenu Jha, Kristopher Keipert, Thorsten Kurth, Dieter Kranzlmüller, Hyungro Lee, Zhuozhao Li, Heng Ma, André Merzky, Gerald Mathias, Alexander Partin, Junqi Yin, Arvind Ramanathan, Ashka Shah, Abraham C. Stern, Rick Stevens, Li Tan, Mikhail Titov, Aristeidis Tsaris, Matteo Turilli, Huub J. J. Van Dam, Shunzhou Wan, David Wifling:
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. CoRR abs/2010.06574 (2020) - [i2]Hyungro Lee, André Merzky, Li Tan, Mikhail Titov, Matteo Turilli, Dario Alfè, Agastya Bhati, Alex Brace, Austin Clyde, Peter V. Coveney, Heng Ma, Arvind Ramanathan, Rick Stevens, Anda Trifan, Hubertus Van Dam, Shunzhou Wan, Sean R. Wilkinson, Shantenu Jha:
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics. CoRR abs/2010.10517 (2020) - 2019
- [i1]Caroline Jay, Robert Haines, Daniel S. Katz, Jeffrey C. Carver, James C. Phillips, Anshu Dubey, Sandra Gesing, Matthew Turk, Hui Wan, Hubertus Van Dam, James Howison, Vitali A. Morozov, Steven R. Brandt:
Theory-Software Translation: Research Challenges and Future Directions. CoRR abs/1910.09902 (2019)
Coauthor Index
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