Generating Three-Dimensional Molecule Structures Using Generative Artificial Intelligence Models
Summary
USPTO published patent application US20260100254A1 titled 'Generating Three-Dimensional Molecule Structures Using Generative Artificial Intelligence Models' filed on April 15, 2025 by inventors Daniel Alexander Reidenbach and Filipp Nikitin. The application discloses methods for using transformer layers and graph neural networks in a generative AI model to generate and refine 3D molecular structures for drug discovery based on initial structure, atom type, and bond type inputs.
What changed
USPTO published patent application US20260100254A1 disclosing methods for generating three-dimensional molecular structures using generative artificial intelligence. The application describes receiving a molecular generation request with initial structure, atom type, and bond type information; generating a fused input feature via embedding representations; producing an intermediate predicted structure using transformer layers; and refining the structure using graph neural network-based layers.
For pharmaceutical companies, technology developers, and medical device manufacturers working with AI-driven drug discovery platforms, this published application indicates potential future patent claims in the computational chemistry and generative AI space. Parties developing similar 3D molecular generation technologies should monitor the prosecution of this application for claim scope and potential freedom-to-operate implications.
What to do next
- Monitor for patent prosecution updates
Archived snapshot
Apr 13, 2026GovPing captured this document from the original source. If the source has since changed or been removed, this is the text as it existed at that time.
GENERATING THREE-DIMENSIONAL MOLECULE STRUCTURES USING GENERATIVE ARTIFICIAL INTELLIGENCE MODELS
Application US20260100254A1 Kind: A1 Apr 09, 2026
Inventors
Daniel Alexander Reidenbach, Filipp Nikitin
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.
CPC Classifications
G16C 20/50 G06N 3/0475 G16C 20/30 G16C 20/70
Filing Date
2025-04-15
Application No.
19180012
Related changes
Get daily alerts for USPTO Patent Applications - AI & Computing (G06N)
Daily digest delivered to your inbox.
Free. Unsubscribe anytime.
Source
About this page
Every important government, regulator, and court update from around the world. One place. Real-time. Free. Our mission
Source document text, dates, docket IDs, and authority are extracted directly from USPTO.
The summary, classification, recommended actions, deadlines, and penalty information are AI-generated from the original text and may contain errors. Always verify against the source document.
Classification
Who this affects
Taxonomy
Browse Categories
Get alerts for this source
We'll email you when USPTO Patent Applications - AI & Computing (G06N) publishes new changes.
Subscribed!
Optional. Filters your digest to exactly the updates that matter to you.