Generative hierarchical searching for compounds

One or more non-transitory computer storage media storing instructions that when executed by one or more computers cause the one or more computers to perform operations comprising:

• receiving a natural language query specifying requirements for a compound;
• processing the natural language query using a language policy to generate a plurality of representations of candidate compounds that each satisfy at least a subset of the requirements specified in the natural language query, each representation specifying at least a chemical formula of the corresponding candidate compound;
• for each representation in a subset of the representations, using a generative machine learning model conditioned on the representation to generate one or more candidate chemical structures, each candidate chemical structure comprising a respective spatial location for each of the atoms of the corresponding candidate compound;
• and
• selecting a chemical structure and corresponding compound from the plurality of candidate chemical structures.

A system comprising:

• one or more computers;
• and
• one or more storage devices communicatively coupled to the one or more computers, wherein the one or more storage devices store instructions that, when executed by the one or more computers, cause the one or more computers to perform operations comprising:
• receiving a natural language query specifying requirements for a compound;
• processing the natural language query using a language policy to generate a plurality of representations of candidate compounds that each satisfy at least a subset of the requirements specified in the natural language query, each representation specifying at least a chemical formula of the corresponding candidate compound;
• for each representation in a subset of the representations, using a generative machine learning model conditioned on the representation to generate one or more candidate chemical structures, each candidate chemical structure comprising a respective spatial location for each of the atoms of the corresponding candidate compound;
• and
• selecting a chemical structure and corresponding compound from the plurality of candidate chemical structures.