Conformer generation using rotation-averaged flow-matching in generative artificial intelligence models

A processor-implemented method, comprising:

• receiving a request to generate a conformer using a generative artificial intelligence model, the request specifying features of a molecule associated with the conformer;
• generating the conformer based on the generative artificial intelligence model and the specified features of the molecule, the generative artificial intelligence model comprising a model trained to generate the conformer based on minimization of an average flow loss between a modeled flow objective for the molecule and a ground-truth flow objective associated with an integration over a universe of ground-truth conformer rotations;
• and
• outputting the generated conformer.

A processing system, comprising:

• at least one memory having executable instructions stored thereon;
• and
• one or more processors configured to execute the executable instructions to cause the processing system to:
• receive a request to generate a three-dimensional conformer of a molecule using a generative artificial intelligence model, the request including a two-dimensional graph representation of the molecule;
• generate the three-dimensional conformer based on the generative artificial intelligence model, the generative artificial intelligence model trained to generate conformers by minimizing of an average flow loss between a modeled flow objective for the molecule and a ground-truth flow objective associated with an integration over a universe of ground-truth conformer rotations;
• and
• output the generated three-dimensional conformer.