Álvaro Vázquez-Mayagoitia

According to our database, Álvaro Vázquez-Mayagoitia authored at least 12 papers between 2015 and 2021.

Collaborative distances:

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

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