Constrained generation for accelerated material discovery and design using generative artificial intelligence models

A method comprising:

• providing, using one or more processors, a chemical structure at a design interface;
• receiving, at a foundation model, a user selection of a portion of the chemical structure and a user-input prompt for replacing the portion, wherein the user-input prompt indicates a desired property of a replacement portion;
• generating, by the foundation model, the replacement portion, wherein the replacement portion replaces the selected portion of the chemical structure and includes a generated chemical structure predicted to have the desired property receiving user feedback based on the generated chemical structure;
• and
• tuning the foundation model based on one or more of the user selection, the user-input prompt, the generated chemical structure, and the user feedback.

A method comprising:

• providing, using one or more processors, a chemical structure at a design interface;
• receiving, at a foundation model, a user selection of a portion of the chemical structure and a user-input prompt for replacing the portion, wherein the user-input prompt indicates a desired property of a replacement portion;
• generating, by the foundation model, the replacement portion, wherein the replacement portion replaces the selected portion of the chemical structure and includes a generated chemical structure predicted to have the desired property;
• and
• wherein receiving, at the foundation model, further comprises receiving, by retrieval augmented generation (RAG) of the foundation model, historical data of one or more of prior user modifications or user-input constraints to one or more pre-generated datasets of chemical compounds, spectra, or similar data, and
• sharing the historical data in response to a natural language user selection or user interaction.

A system, comprising:

• one or more computer processors;
• and
• a memory containing a program which when executed by the one or more computer processors performs an operation, the operation comprising:
• providing, using one or more processors, a chemical structure at a design interface;
• receiving, at a foundation model, a user selection of a portion of the chemical structure and a user-input prompt for replacing the portion, wherein the user-input prompt indicates a desired property of a replacement portion;
• and
• generating, by the foundation model, the replacement portion, wherein the replacement portion replaces the selected portion of the chemical structure and includes a generated chemical structure predicted to have the desired property.

A computer program product for materials discovery and design, the computer program product comprising a computer-readable storage medium having computer-readable program code embodied therewith, the computer-readable program code executable by one or more computer processors to perform an operation comprising:

• providing, using one or more processors, a chemical structure at a design interface;
• receiving, at a foundation model, a user selection of a portion of the chemical structure and a user-input prompt for replacing the portion, wherein the user-input prompt indicates a desired property of a replacement portion;
• and
• generating, by the foundation model, the replacement portion, wherein the replacement portion replaces the selected portion of the chemical structure and includes a generated chemical structure predicted to have the desired property.