Álvaro Vázquez-Mayagoitia

According to our database, Álvaro Vázquez-Mayagoitia authored at least 16 papers between 2015 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2026

Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System.

Thang Duc Pham, Harikrishna Tummalapalli, Fakhrul Hasan Bhuiyan, Álvaro Vázquez-Mayagoitia, Christine M. Simpson, Riccardo Balin, Venkatram Vishwanath, Murat Keçeli

CoRR, April, 2026

2025

Reciprocal Space Attention for Learning Long-Range Interactions.

Hariharan Ramasubramanian, Álvaro Vázquez-Mayagoitia, Ganesh Sivaraman, Atul C. Thakur

CoRR, October, 2025

Aurora: Architecting Argonne's First Exascale Supercomputer for Accelerated Scientific Discovery.

Benjamin S. Allen, James L. Anchell, Victor Anisimov, Thomas Applencourt, Abhishek Bagusetty, Ramesh Balakrishnan, Riccardo Balin, Solomon Bekele, Colleen Bertoni, Cyrus Blackworth, Renzo Bustamante, Kevin Canada, John Carrier, Christopher Chan-nui, Lance C. Cheney, J. Taylor Childers, Paul K. Coffman, Susan Coghlan, Michael D'Mello, Murali Emani, Kyle Felker, Sam Foreman, Olivier Franza, Longfei Gao, Marta García, María Jesús Garzarán, Balazs Gerofi, Yasaman Ghadar, Neha Gupta, Kevin Harms, Väinö Hatanpää, Brian Holland, Carissa Holohan, Brian Homerding, Khalid Hossain, Louise Huot, Huda Ibeid, Joseph A. Insley, Sai Jayanthi, Hong Jiang, Wei Jiang, Xiao-Yong Jin, Jeongnim Kim, Christopher Knight, Kalyan Kumaran, JaeHyuk Kwack, Ti Leggett, Ben Lenard, Chris Lewis, Nevin Liber, Johann Lombardi, Raymond M. Loy, Ye Luo, Bethany Lusch, Nilakantan Mahadevan, Victor A. Mateevitsi, Gordon McPheeters, Ryan Milner, Vitali A. Morozov, Servesh Muralidharan, Tom Musta, Mrigendra Nagar, Vikram Narayana, Marieme Ngom, Anthony-Trung Nguyen, Nathan Nichols, Aditya Nishtala, James C. Osborn, Michael E. Papka, Scott Parker, Saumil Patel, Adrian C. Pope, Sucheta Raghunanda, Esteban Rangel, Paul M. Rich, Silvio Rizzi, Kris Rowe, Varuni Sastry, Adam Scovel, Filippo Simini, Haritha Siddabathuni Som, Patrick Steinbrecher, Rick Stevens, Xinmin Tian, Peter Upton, Thomas D. Uram, Archit Vasan, Álvaro Vázquez-Mayagoitia, Kaushik Velusamy, Brice Videau, Venkatram Vishwanath, Brian Whitney, Timothy J. Williams, Michael Woodacre, Sam Zeltner, Gengbin Zheng, Huihuo Zheng

CoRR, September, 2025

SYCL for Performance Portability: Application Experience with Coupled Cluster Formalism in Quantum Chemistry on Exascale Systems.

Abhishek Bagusetty, Ajay Panyala, Álvaro Vázquez-Mayagoitia, John K. Holmen, Kevin Harms

Proceedings of the IEEE High Performance Extreme Computing Conference, 2025

2021

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.

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

Parallel Comput., 2021

Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance Toxicity.

Jeremy Feinstein, Ganesh Sivaraman, Kurt Picel, Brian Peters, Álvaro Vázquez-Mayagoitia, Arvind Ramanathan, Margaret Macdonell, Ian T. Foster, Eugene Yan

J. Chem. Inf. Model., 2021

2020

A machine learning workflow for molecular analysis: application to melting points.

Ganesh Sivaraman, Nicholas E. Jackson, Benjamín Sánchez-Lengeling, Álvaro Vázquez-Mayagoitia, Alán Aspuru-Guzik, Venkatram Vishwanath, Juan J. de Pablo

Mach. Learn. Sci. Technol., 2020

ELSI - An open infrastructure for electronic structure solvers.

Victor Wen-zhe Yu, Carmen Campos, William Dawson, Alberto García, Ville Havu, Ben Hourahine, William P. Huhn, Mathias Jacquelin, Weile Jia, Murat Keçeli, Raul Laasner, Yingzhou Li, Lin Lin, Jianfeng Lu, Jonathan Moussa, José E. Román, Álvaro Vázquez-Mayagoitia, Chao Yang, Volker Blum

Comput. Phys. Commun., 2020

Genarris 2.0: A random structure generator for molecular crystals.

Rithwik Tom, Timothy Rose, Imanuel Bier, Harriet O'Brien, Álvaro Vázquez-Mayagoitia, Noa Marom

Comput. Phys. Commun., 2020

An Experimentally Driven Automated Machine Learned lnter-Atomic Potential for a Refractory Oxide.

Ganesh Sivaraman, Leighanne Gallington, Anand Narayanan Krishnamoorthy, Marius Stan, Gábor Csányi, Álvaro Vázquez-Mayagoitia, Chris J. Benmore

CoRR, 2020

2019

Implementation of the Molecular Electrostatic Potential over Graphics Processing Units.

J. César Cruz, Raymundo Hernández-Esparza, Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, Jorge Garza

J. Chem. Inf. Model., 2019

Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide.

Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur, Christian Holm, Marius Stan, Gábor Csányi, Chris J. Benmore, Álvaro Vázquez-Mayagoitia

CoRR, 2019

2018

SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package.

Murat Keçeli, Fabiano Corsetti, Carmen Campos, José E. Román, Hong Zhang, Álvaro Vázquez-Mayagoitia, Peter Zapol, Albert F. Wagner

J. Comput. Chem., 2018

ELSI: A unified software interface for Kohn-Sham electronic structure solvers.

Victor Wen-zhe Yu, Fabiano Corsetti, Alberto García, William P. Huhn, Mathias Jacquelin, Weile Jia, Björn Lange, Lin Lin, Jianfeng Lu, Wenhui Mi, Ali Seifitokaldani, Álvaro Vázquez-Mayagoitia, Chao Yang, Haizhao Yang, Volker Blum

Comput. Phys. Commun., 2018

2016

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation.

Robert J. Harrison, Gregory Beylkin, Florian A. Bischoff, Justus A. Calvin, George I. Fann, Jacob Fosso-Tande, Diego Galindo, Jeff R. Hammond, Rebecca Hartman-Baker, Judith C. Hill, Jun Jia, Jakob S. Kottmann, Miao-Jung Yvonne Ou, Junchen Pei, Laura E. Ratcliff, Matthew G. Reuter, Adam C. Richie-Halford, Nichols A. Romero, Hideo Sekino, William A. Shelton, Bryan E. Sundahl, W. Scott Thornton, Edward F. Valeev, Álvaro Vázquez-Mayagoitia, Nicholas Vence, Takeshi Yanai, Yukina Yokoi

SIAM J. Sci. Comput., 2016

2015

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation.

Robert J. Harrison, Gregory Beylkin, Florian A. Bischoff, Justus A. Calvin, George I. Fann, Jacob Fosso-Tande, Diego Galindo, Jeff R. Hammond, Rebecca Hartman-Baker, Judith C. Hill, Jun Jia, Jakob S. Kottmann, Miao-Jung Yvonne Ou, Laura E. Ratcliff, Matthew G. Reuter, Adam C. Richie-Halford, Nichols A. Romero, Hideo Sekino, William A. Shelton, Bryan E. Sundahl, W. Scott Thornton, Edward F. Valeev, Álvaro Vázquez-Mayagoitia, Nicholas Vence, Yukina Yokoi

CoRR, 2015