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; et al. (CoRR, 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; et al. (SIAM J. Sci. Comput., 2016)

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 001; Jianfeng Lu 001; Wenhui Mi; Ali Seifitokaldani; Álvaro Vázquez-Mayagoitia; et al. (Comput. Phys. Commun., 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 006; Álvaro Vázquez-Mayagoitia; Peter Zapol; Albert F. Wagner (J. Comput. Chem., 2018)

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)

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)

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)

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)

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; et al. (Comput. Phys. Commun., 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)

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)

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 001 (Parallel Comput., 2021)