226 citations · 414 across the 16 of their papers we have counts for
10 papers · 1 filter
Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials
Federico Ottomano, John Y. Goulermas, Vladimir Gusev +14
Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases.…
Inferring energy-composition relationships with Bayesian optimization enhances exploration of inorganic materials
Andrij Vasylenko, Benjamin Asher, Chris C. Collins +4
Computational exploration of the compositional spaces of materials can provide guidance for synthetic research and thus accelerate the discovery of novel materials. Most approaches…
Epitaxial growth, optical and electrical conductivity of the metallic pyrochlore BiRuO on Y-stabilized ZrO substrate
Marita O'Sullivan, Jonathan Alaria, Mike W. Gaultois +3
We report on the epitaxial growth, structural and electrical properties of metallic pyrochlore bismuth ruthenate heterostructures grown along both the [001] and [111] directions. O…
Site-Net: Using global self-attention and real-space supercells to capture long-range interactions in crystal structures
Michael Moran, Michael W. Gaultois, Vladimir V. Gusev +1
Site-Net is a transformer architecture that models the periodic crystal structures of inorganic materials as a labelled point set of atoms and relies entirely on global self-attent…
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties
Andrij Vasylenko, Dmytro Antypov, Vladimir Gusev +3
Fundamental differences between materials originate from the unique nature of their constituent chemical elements. Before specific differences emerge according to the precise ratio…
Sb-5s lone pair dynamics and collinear magnetic ordering in Ba2FeSbSe5
Stefan Maier, Michael W. Gaultois, Nami Matsubara +6
Neutron diffraction and X-ray pair distribution function (XPDF) experiments were performed in order to investigate the magnetic and local crystal structures of Ba2FeSbSe5 and to co…