Multi-headed neural networks for AI-based protein and drug design

A method, comprising:

• a) receiving, at a processor, a representation of a protein:
• i) wherein the representation of the protein was obtained using a neural network trained and configured to return a representation of a protein, given one or more specified conditions on the protein,
• ii) wherein the neural network has at least two heads, including one output head which generates the output protein's sequence and a different output head which generates the output protein's structure,
• iii) wherein during training of the neural network, there was a loss function computation corresponding to the sequence head output and a different loss function computation corresponding to the structure head output,
• iv) wherein some non output head weights of the neural network were shared,
• v) wherein, based on the input, the sequence head generated the sequence representation of the protein and the structure head generated the structure representation of the protein;
• b) synthesizing the protein.

A method, comprising:

• a) receiving a protein:
• i) wherein the protein was synthesized from a representation obtained using a neural network trained and configured to return a representation of a protein, given one or more specified conditions on the protein,
• ii) wherein the neural network has at least two heads, including one output head which generates the output protein's sequence and a different output head which generates the output protein's structure,
• iii) wherein during training of the neural network, there was a loss function computation corresponding to the sequence head output and a different loss function computation corresponding to the structure head output,
• iv) wherein some non output head weights of the neural network were shared,
• v) wherein, based on the input, the sequence head generated the sequence representation of the protein and the structure head generated the structure representation of the protein;
• b) assessing biological properties of the protein in vitro or in vivo.

A method, comprising:

• a) receiving a protein:
• i) wherein the protein was synthesized from a representation obtained using a neural network trained and configured to return a representation of a protein, given one or more specified conditions on the protein,
• ii) wherein the neural network has at least two heads, including one output head which generates the output protein's sequence and a different output head which generates the output protein's structure,
• iii) wherein during training of the neural network, there was a loss function computation corresponding to the sequence head output and a different loss function computation corresponding to the structure head output,
• iv) wherein some non output head weights of the neural network were shared,
• v) wherein, based on the input, the sequence head generated the sequence representation of the protein and the structure head generated the structure representation of the protein;
• b) using the protein as a diagnostic or therapeutic agent in a human, animal, or plant.