Mixed-integer optimisation of graph neural networks for computer-aided molecular design
Tom McDonald, Calvin Tsay, Artur M. Schweidtmann, Neil Yorke‐Smith
Topics & Concepts
Artificial neural networkGraphInteger (computer science)Computer scienceComputer Aided DesignInteger programmingTheoretical computer scienceMathematical optimizationArtificial intelligenceAlgorithmMathematicsProgramming languageOperating systemComputational Drug Discovery MethodsMachine Learning in Materials ScienceProcess Optimization and Integration