GENERATIVE MACHINE LEARNING ON TEXTUAL QUERIES RELATING TO MOLECULES

Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for generating a response to a textual query relating to one or more molecules. In one aspect, a method comprises: receiving, from a user, data defining: (i) a chemical structure of each of one or more input molecules, and (ii) a textual query related to the one or more input molecules; generating a sequence of input tokens that jointly represents: (i) the chemical structure of each input molecule, and (ii) the textual query; and processing the sequence of input tokens that jointly represents: (i) the chemical structure of each input molecule, and (ii) the textual query, using a generative neural network to generate a sequence of output tokens defining data responsive to the textual query.