Álvaro Vázquez-Mayagoitia

Publication Activity (10 Years)

Years Active: 2015-2021
Publications (10 Years): 12

Top Topics

Machine Learning

Multiresolution

Graphics Processing Units

Molecular Dynamics

Top Venues

Comput. Phys. Commun.

J. Chem. Inf. Model.

Mach. Learn. Sci. Technol.

Publications

Jeremy Feinstein, Ganesh Sivaraman, Kurt Picel, Brian Peters, Álvaro Vázquez-Mayagoitia, Arvind Ramanathan, Margaret Macdonell, Ian T. Foster, Eugene Yan
Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance Toxicity. J. Chem. Inf. Model. 61 (12) (2021)
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 (2021)
Ganesh Sivaraman, Nicholas E. Jackson, Benjamín Sánchez-Lengeling, Álvaro Vázquez-Mayagoitia, Alán Aspuru-Guzik, Venkatram Vishwanath, Juan J. de Pablo
A machine learning workflow for molecular analysis: application to melting points. Mach. Learn. Sci. Technol. 1 (2) (2020)
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
ELSI - An open infrastructure for electronic structure solvers. Comput. Phys. Commun. 256 (2020)
Rithwik Tom, Timothy Rose, Imanuel Bier, Harriet O'Brien, Álvaro Vázquez-Mayagoitia, Noa Marom
Genarris 2.0: A random structure generator for molecular crystals. Comput. Phys. Commun. 250 (2020)
Ganesh Sivaraman, Leighanne Gallington, Anand Narayanan Krishnamoorthy, Marius Stan, Gábor Csányi, Álvaro Vázquez-Mayagoitia, Chris J. Benmore
An Experimentally Driven Automated Machine Learned lnter-Atomic Potential for a Refractory Oxide. CoRR (2020)
J. César Cruz, Raymundo Hernández-Esparza, Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, Jorge Garza
Implementation of the Molecular Electrostatic Potential over Graphics Processing Units. J. Chem. Inf. Model. 59 (7) (2019)
Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur, Christian Holm, Marius Stan, Gábor Csányi, Chris J. Benmore, Álvaro Vázquez-Mayagoitia
Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide. CoRR (2019)
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
ELSI: A unified software interface for Kohn-Sham electronic structure solvers. Comput. Phys. Commun. 222 (2018)
Murat Keçeli, Fabiano Corsetti, Carmen Campos, José E. Román, Hong Zhang, Álvaro Vázquez-Mayagoitia, Peter Zapol, Albert F. Wagner
SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package. J. Comput. Chem. 39 (22) (2018)
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, M.-J. 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
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation. SIAM J. Sci. Comput. 38 (5) (2016)
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, M.-J. 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
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation. CoRR (2015)