US 2026/0100254 A1 · GENERATING THREE-DIMENSIONAL MOLECULE STRUCTURES USING GENERATIVE ARTIFICIAL INTELLIGENCE MODELS

Abstract

In various examples, methods for generating accurate three-dimensional molecular structures using a generative artificial intelligence model include receiving a request to generate a molecular structure, the request including an initial structure, atom type information, and bond type information for the molecular structure; generating a fused input feature based on embedding representations of the initial structure, the atom type information, and the bond type information; generating an intermediate predicted molecular structure based on a transformer layer of a generative artificial intelligence model and the fused input feature; refining, using a graph neural network-based layer in the generative artificial intelligence model, the intermediate predicted molecular structure into the molecular structure; and outputting the molecular structure.

Claims20

Dependent claims

A processor-implemented method, comprising:

receiving a request to generate a molecular structure, the request including an initial structure, atom type information, and bond type information for the molecular structure;
generating, using a transformer layer of a generative artificial intelligence model, a fused input feature based on embedding representations of the initial structure, the atom type information, and the bond type information;
generating, using the transformer layer of the generative artificial intelligence model, an intermediate predicted molecular structure for the fused input feature;
refining, using a graph neural network-based layer in the generative artificial intelligence model, the intermediate predicted molecular structure into the molecular structure;
and
outputting the molecular structure for synthesis and experimental evaluation.

3 more elements

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 molecular structure, the request including an initial structure, atom type information, and bond type information for the molecular structure;
generate, using a transformer layer of a generative artificial intelligence model, a fused input feature based on embedding representations of the initial structure, the atom type information, and the bond type information;
generate, using the transformer layer of the generative artificial intelligence model, an intermediate predicted molecular structure for the fused input feature;
refine, using a graph neural network-based layer in the generative artificial intelligence model, the intermediate predicted molecular structure into the molecular structure;
and
output the molecular structure for use in a drug discovery pipeline.

6 more elements

Dependencies are inferred from the claim text.

Generating three-dimensional molecule structures using generative artificial intelligence models

Life of this patent

Generating three-dimensional molecule structures using generative artificial intelligence models

Life of this patent

Abstract

Claims20