Molecular set transformer: attending to the co-crystals in the Cambridge structural database
Aikaterini Vriza, Ioana Şovago, Daniel E. Widdowson, Vitaliy A. Kurlin, P.A. Wood, Matthew Stephen Dyer · Digital Discovery · 2022
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.