Predicting protein structures over multiple iterations using recycling

A system comprising:

• one or more computers;
• and
• one or more storage devices communicatively coupled to the one or more computers, wherein the one or more storage devices store instructions that, when executed by the one or more computers, cause the one or more computers to perform operations for predicting a structure of a protein comprising one or more chains, wherein each chain comprises a sequence of amino acids, the operations comprising:
• at a first iteration of a sequence of iterations that comprises the first iteration followed by one or more subsequent iterations:
• obtaining a network input for the first iteration that characterizes the protein;
• processing the network input for the first iteration using a protein structure prediction neural network to generate structure parameters for the first iteration that define an initial predicted structure for the protein;
• at each subsequent iteration in the sequence of iterations:
• obtaining a network input for the subsequent iteration that characterizes the protein;
• generating, from (i) the structure parameters generated at a preceding iteration that precedes the subsequent iteration in the sequence, (ii) one or intermediate outputs generated by the protein structure prediction neural network while generating the structure parameters at the last iteration, or (iii) both, features for the subsequent iteration;
• and
• processing the features and the network input for the subsequent iteration using the protein structure prediction neural network to generate structure parameters for the subsequent iteration that define another predicted structure for the protein;
• and
• determining a final predicted structure for the protein from the structure parameters for the last iteration in the sequence.

One or more non-transitory computer storage media storing instructions that when executed by one or more computers cause the one or more computers to perform operations for predicting a structure of a protein comprising one or more chains, wherein each chain comprises a sequence of amino acids, the operations comprising:

• at a first iteration of a sequence of iterations that comprises the first iteration followed by one or more subsequent iterations:
• obtaining a network input for the first iteration that characterizes the protein;
• processing the network input for the first iteration using a protein structure prediction neural network to generate structure parameters for the first iteration that define an initial predicted structure for the protein;
• at each subsequent iteration in the sequence of iterations:
• obtaining a network input for the subsequent iteration that characterizes the protein;
• generating, from (i) the structure parameters generated at a preceding iteration that precedes the subsequent iteration in the sequence, (ii) one or intermediate outputs generated by the protein structure prediction neural network while generating the structure parameters at the last iteration, or (iii) both, features for the subsequent iteration;
• and
• processing the features and the network input for the subsequent iteration using the protein structure prediction neural network to generate structure parameters for the subsequent iteration that define another predicted structure for the protein;
• and
• determining a final predicted structure for the protein from the structure parameters for the last iteration in the sequence.