SYSTEMS AND METHODS FOR PREDICTING THE OLFACTORY PROPERTIES OF MOLECULES USING MACHINE LEARNING

摘要

The present disclosure provides systems and methods for predicting olfactory properties of a molecule. One example method includes obtaining a machine-learned graph neural network trained to predict olfactory properties of molecules based at least in part on chemical structure data associated with the molecules. The method includes obtaining a graph that graphically describes a chemical structure of a selected molecule. The method includes providing the graph as input to the machine-learned graph neural network. The method includes receiving prediction data descriptive of one or more predicted olfactory properties of the selected molecule as an output of the machine-learned graph neural network. The method includes providing the prediction data descriptive of the one or more predicted olfactory properties of the selected molecule as an output.