226 citations · 414 across the 16 of their papers we have counts for
3 papers · 1 filter
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…
Random projections and Kernelised Leave One Cluster Out Cross-Validation: Universal baselines and evaluation tools for supervised machine learning for materials properties
Samantha Durdy, Michael Gaultois, Vladimir Gusev +2
With machine learning being a popular topic in current computational materials science literature, creating representations for compounds has become common place. These representat…
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…