公开(公告)号：US20230282311A1

公开(公告)日：2023-09-07

申请号：US18076280

申请日：2022-12-06

Applicant: Carnegie Mellon University

Inventor： Bahar Behsaz ,  Liu Cao ,  Mustafa Guler ,  Yi-Yuan Lee ,  Hosein Mohimani ,  Mihir Mongia ,  Donghui Yan

IPC: G16B40/10

CPC classification number: G16B40/10

Abstract: A method and system is for receiving data representing gene clusters, the gene clusters including one or more genes configured to encode one or more polypeptides or other small molecules; accessing a machine learning model, the machine learning model being trained with a training dataset that associates the gene clusters to structures of one or more small molecules represented in the data; applying the machine learning model to the data representing the gene clusters; identifying, based on applying the machine learning model, one or more monomers associated with at least one gene cluster represented in the data; and determining a structure for a natural product including the one or more monomers.

公开(公告)号：US20220208540A1

公开(公告)日：2022-06-30

申请号：US17554690

申请日：2021-12-17

Applicant: Carnegie Mellon University

Inventor： Bahar Behsaz ,  Liu Cao ,  Mustafa Guler ,  Yi-Yuan Lee ,  Hosein Mohimani

IPC: H01J49/26 ,  G06N20/00 ,  G01N33/68 ,  C07K1/04 ,  G16B40/10

Abstract: A method and system is for searching a database to identify structures of molecular compounds from mass spectrometry data. Operations of the method and system include receiving a query for a target molecular structure in the database, the query representing a query spectrum; accessing a machine learning model trained with molecule-spectrum pairs; inputting the query spectrum into the machine learning model; generating, from the machine learning model, a score for each of one or more molecular structures, each score representing a probability that a molecular structure corresponds to the query spectrum; selecting, based on each of the scores, a small molecule; and outputting, on a user interface, a representation of the small molecule.