CoPriNet: graph neural networks provide accurate and rapid compound price prediction for molecule prioritisation
Rubén Sánchez-García, Dávid Havasi, Gergely Takács, Matthew C. Robinson, Alpha A. Lee, F. von Delft, Charlotte M. Deane
Abstract
CoPriNet can predict compound prices after being trained on 6M pairs of compounds and prices collected from the Mcule catalogue.
Topics & Concepts
Artificial neural networkGraphComputer scienceArtificial intelligenceEconometricsMachine learningData miningMathematicsTheoretical computer scienceComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics