18539942. GENERATIVE MODELLING OF MOLECULAR STRUCTURES (International Business Machines Corporation)

GENERATIVE MODELLING OF MOLECULAR STRUCTURES

Organization Name

International Business Machines Corporation

Inventor(s)

Elise Jennings of Dublin IE

AKIHIRO Kishimoto of Setagaya JP

Oznur Alkan of Clonsilla IE

Dmitry Zubarev of San Jose CA US

Seiji Takeda of Minato-ku JP

Elizabeth Daly of Dublin IE

GENERATIVE MODELLING OF MOLECULAR STRUCTURES

This abstract first appeared for US patent application 18539942 titled 'GENERATIVE MODELLING OF MOLECULAR STRUCTURES

Original Abstract Submitted

A method, computer program product, and computer system for generative modelling of molecular structures for chemical applications. The method includes providing labelled training data for training a generative model over a defined feature space, where the labelled training data includes representations of molecular structures and property values for each molecular structure, and the generative model outputs generated candidate molecular structures with target properties. The method includes receiving evaluations of generated candidate molecular structure outputs from the generative model with the evaluations providing feature representations of candidates with evaluation labels. The method generates or updates decision boundary rules based on the evaluations and applies the decision boundary rules to update the labelled training data.