Wibe A. de Jong

33 papers A 2Misc 4Journal 24Unranked 2

Year	Rank	Type	Title / Venue / Authors
2024	J	`jnl`	HamLib: A library of Hamiltonians for benchmarking quantum algorithms and hardware. Quantum Nicolas P. D. Sawaya, Daniel Marti-Dafcik, Yang Ho, Daniel P. Tabor, David E. Bernal Neira, Alicia B. Magann, Shavindra P. Premaratne, Pradeep Dubey, Anne Y. Matsuura, Nathan Bishop, Wibe A. de Jong, Simon C. Benjamin, Ojas Parekh, Norm M. Tubman, Katherine Klymko, Daan Camps
2023	J	`jnl`	14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon. CoRR Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D. Bocarsly, Andres M. Bran, Stefan Bringuier, L. Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A. de Jong, Matthew L. Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur K. Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W. Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouriño, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Rankovic, Samuel G. Rodriques, Jacob N. Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E. Smith, Joren Van Heck, Christoph Völker, Logan T. Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, Aristana Scourtas, K. J. Schmidt, Ian T. Foster, Andrew D. White, Ben Blaiszik
2023	Misc	`conf`	Algebraic Compression of Free Fermionic Quantum Circuits: Particle Creation, Arbitrary Lattices and Controlled Evolution. QCE Efekan Kökcü, Daan Camps, Lindsay Bassman Oftelie, Wibe A. de Jong, Roel Van Beeumen, Alexander F. Kemper
2023	Misc	`conf`	HamLib: A Library of Hamiltonians for Benchmarking Quantum Algorithms and Hardware. QCE Nicolas P. D. Sawaya, Daniel Marti-Dafcik, Yang Ho, Daniel P. Tabor, David Esteban Bernal Neira, Alicia B. Magann, Shavindra P. Premaratne, Pradeep Dubey, Anne Y. Matsuura, Nathan Bishop, Wibe A. de Jong, Simon C. Benjamin, Ojas D. Parekh, Norm M. Tubman, Katherine Klymko, Daan Camps
2023	Misc	`conf`	Numerical Circuit Synthesis and Compilation for Multi-State Preparation. QCE Aaron Szasz, Ed Younis, Wibe A. de Jong
2023	J	`jnl`	Real-Time Krylov Theory for Quantum Computing Algorithms. Quantum Yizhi Shen, Katherine Klymko, James Sud, David B. Williams-Young, Wibe A. de Jong, Norm M. Tubman
2022	J	`jnl`	An Algebraic Quantum Circuit Compression Algorithm for Hamiltonian Simulation. SIAM J. Matrix Anal. Appl. Daan Camps, Efekan Kökcü, Lindsay Bassman Oftelie, Wibe A. de Jong, Alexander F. Kemper, Roel Van Beeumen
2022	J	`jnl`	ArQTiC: A Full-stack Software Package for Simulating Materials on Quantum Computers. ACM Trans. Quantum Comput. Lindsay Bassman Oftelie, Connor Powers, Wibe A. de Jong
2022	J	`jnl`	Introduction to the Special Issue on Software Tools for Quantum Computing: Part 1. ACM Trans. Quantum Comput. Yuri Alexeev, Alex McCaskey, Wibe A. de Jong
2022	J	`jnl`	Test Points for Online Monitoring of Quantum Circuits. ACM J. Emerg. Technol. Comput. Syst. Nikita Acharya, Miroslav Urbánek, Wibe A. de Jong, Samah Mohamed Saeed
2021	J	`jnl`	Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx. Parallel Comput. 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
2021	J	`jnl`	Algebraic Compression of Quantum Circuits for Hamiltonian Evolution. CoRR Efekan Kökcü, Daan Camps, Lindsay Bassman, James K. Freericks, Wibe A. de Jong, Roel Van Beeumen, Alexander F. Kemper
2021	J	`jnl`	An Algebraic Quantum Circuit Compression Algorithm for Hamiltonian Simulation. CoRR Daan Camps, Efekan Kökcü, Lindsay Bassman, Wibe A. de Jong, Alexander F. Kemper, Roel Van Beeumen
2021	—	`conf`	Composable Programming of Hybrid Workflows for Quantum Simulation. ICSA Companion Thien Nguyen, Lindsay Bassman Oftelie, Dmitry I. Lyakh, Alexander J. McCaskey, Vicente Leyton-Ortega, Raphael C. Pooser, Wael R. Elwasif, Travis S. Humble, Wibe A. de Jong
2021	J	`jnl`	Detecting Label Noise via Leave-One-Out Cross-Validation. CoRR Yu-Hang Tang, Yuanran Zhu, Wibe A. de Jong
2021	J	`jnl`	QuaSiMo: A composable library to program hybrid workflows for quantum simulation. IET Quantum Commun. Thien Nguyen, Lindsay Bassman Oftelie, Phillip C. Lotshaw, Dmitry I. Lyakh, Alexander J. McCaskey, Vicente Leyton-Ortega, Raphael C. Pooser, Wael R. Elwasif, Travis S. Humble, Wibe A. de Jong
2021	J	`jnl`	Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery. CoRR Yulun Wu, Nicholas Choma, Andrew Deru Chen, Mikaela Cashman, Érica T. Prates, Manesh Shah, Verónica G. Melesse Vergara, Austin Clyde, Thomas S. Brettin, Wibe A. de Jong, Neeraj Kumar, Martha S. Head, Rick L. Stevens, Peter Nugent, Daniel A. Jacobson, James B. Brown
2020	J	`jnl`	ML4Chem: A Machine Learning Package for Chemistry and Materials Science. CoRR Muammar El Khatib, Wibe A. de Jong
2020	J	`jnl`	On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters. CoRR David B. Williams-Young, Wibe A. de Jong, Hubertus Johannes Jacobus Van Dam, Chao Yang
2019	J	`jnl`	Developing a Computational Chemistry Framework for the Exascale Era. Comput. Sci. Eng. Ryan M. Richard, Colleen Bertoni, Jeffery S. Boschen, Kristopher Keipert, Benjamin P. Pritchard, Edward F. Valeev, Robert J. Harrison, Wibe A. de Jong, Theresa L. Windus
2018	J	`jnl`	Prediction of Atomization Energy Using Graph Kernel and Active Learning. CoRR Yu-Hang Tang, Wibe A. de Jong
2017	J	`jnl`	Open Chemistry: RESTful Web APIs, JSON, NWChem and the Modern Web Application. CoRR Marcus D. Hanwell, Wibe A. de Jong, Christopher J. Harris
2017	J	`jnl`	Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application. J. Cheminformatics Marcus D. Hanwell, Wibe A. de Jong, Christopher J. Harris
2017	—	`conf`	Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor. ISC Workshops Eric J. Bylaska, Mathias Jacquelin, Wibe A. de Jong, Jeff R. Hammond, Michael Klemm
2017	A	`conf`	Towards Highly scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor. IPDPS Mathias Jacquelin, Wibe A. de Jong, Eric J. Bylaska
2017	Misc	`conf`	Towards a better understanding of on and off target effects of the lymphocyte-specific kinase LCK for the development of novel and safer pharmaceuticals. ICCS Xiaofei Zhang, Amir Kucharski, Wibe A. de Jong, Sally R. Ellingson
2016	J	`jnl`	Bridging experiment and theory: a template for unifying NMR data and electronic structure calculations. J. Cheminformatics David M. L. Brown, Herman Cho, Wibe A. de Jong
2014	J	`jnl`	The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory. Comput. Phys. Commun. Upakarasamy Lourderaj, Rui Sun, Swapnil C. Kohale, George L. Barnes, Wibe A. de Jong, Theresa L. Windus, William L. Hase
2013	J	`jnl`	From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language. J. Cheminformatics Wibe A. de Jong, Andrew M. Walker, Marcus D. Hanwell
2011	—	`ch.`	NWChem. Encyclopedia of Parallel Computing Niranjan Govind, Eric J. Bylaska, Wibe A. de Jong, Karol Kowalski, Tjerk P. Straatsma, Marat Valiev, Hubertus Johannes Jacobus Van Dam
2010	J	`jnl`	NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 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
2009	A	`conf`	Liquid water: obtaining the right answer for the right reasons. SC Edoardo Aprà, Alistair P. Rendell, Robert J. Harrison, Vinod Tipparaju, Wibe A. de Jong, Sotiris S. Xantheas
2000	J	`jnl`	Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR. J. Comput. Chem. Markus Pernpointner, Lucas Visscher, Wibe A. de Jong, Ria Broer