MOLECULE DESIGN WITH MULTI-OBJECTIVE OPTIMIZATION OF PARTIALLY ORDERED, MIXED-VARIABLE MOLECULAR PROPERTIES

Abstract: one or more property computational models may be applied to determine a first probability of a molecule design exhibiting a first property and a second probability of the molecule design exhibiting a second property. a plurality of samples in which each sample includes a first value of the first property and a second value of the second property exhibited by the molecule design may be determined based on the output of the property computational models. a set of samples in which the first value of the first property satisfies a criterion may be identified. a utility metric corresponding to an expected improvement of the first property and the second property of the molecule design over that of baseline molecule designs may be determined based on the set of samples. one or more molecule designs may be identified as candidates for synthesis based on the corresponding utility metrics.

Inventor(s): Ji Won Park, Samuel Don Stanton, Andrew Martin Watkins, Kyunghyun Cho

CPC Classification: G16B15/30 (BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY)

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