PREDICTING PROTEIN STRUCTURES BY SHARING INFORMATION BETWEEN MULTIPLE SEQUENCE ALIGNMENTS AND PAIR EMBEDDINGS

• Main Authors: Bates, Russell James, Kohl, Simon, Figurnov, Mikhail, Jumper, John, Pritzel, Alexander, Evans, Richard Andrew, Ronneberger, Olaf
• Format: Patent
• Language: English
• Published: 21.09.2023
• Subjects: CALCULATING; COMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS; COMPUTING; COUNTING; INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; PHYSICS

Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for predicting a structure of a protein comprising one or more chains. In one aspect, a method comprises: obtaining an initial multiple sequence alignment (MSA) representation; obtaining a respective initial pair embedding for each pair of amino acids in the protein; processing an input comprising the initial MSA representation and the initial pair embeddings using an embedding neural network to generate an output that comprises a final MSA representation and a respective final pair embedding for each pair of amino acids in the protein; and determining a predicted structure of the protein using the final MSA representation, the final pair embeddings, or both.