no code implementations • 30 Jan 2024 • Aline Hartgers, Ramil Nugmanov, Kostiantyn Chernichenko, Joerg Kurt Wegner
Chemical reactivity models are developed to predict chemical reaction outcomes in the form of classification (success/failure) or regression (product yield) tasks.
no code implementations • 14 Sep 2017 • Joris Tavernier, Jaak Simm, Karl Meerbergen, Joerg Kurt Wegner, Hugo Ceulemans, Yves Moreau
High-dimensional data requires scalable algorithms.