Molecular set transformer: attending to the co-crystals in the Cambridge structural database
Aikaterini Vriza, Ioana Şovago, Daniel E. Widdowson, Vitaliy Kurlin, P.A. Wood, Matthew S. Dyer
Abstract
Molecular set transformer is a deep learning architecture for scoring molecular pairs found in co-crystals, whilst tackling the class imbalance problem observed on datasets that include only successful synthetic attempts.
Topics & Concepts
TransformerDatabaseSet (abstract data type)Computer scienceInformation retrievalMaterials scienceEngineeringProgramming languageElectrical engineeringVoltageComputational Drug Discovery MethodsMachine Learning in Materials ScienceCrystallography and molecular interactions