公开(公告)号：US20220415453A1

公开(公告)日：2022-12-29

申请号：US17849269

申请日：2022-06-24

Applicant: DeepMind Technologies Limited

Inventor： Olaf Ronneberger ,  Marta Garnelo Abellanas ,  Dan Rosenbaum ,  Seyed Mohammadali Eslami ,  Jonas Anders Adler

IPC: G16C20/70 ,  G16C20/80

Abstract: Methods, systems and apparatus, including computer programs encoded on computer storage media. One of the methods includes obtaining a plurality of images of a macromolecule having a plurality of atoms, training a decoder neural network on the plurality of images, and after the training, generating a plurality of conformations for at least a portion of the macromolecule that each include respective three-dimensional coordinates of each of the plurality of atoms, wherein generating each conformation includes sampling a conformation latent representation from a prior distribution over conformation latent representations, processing a respective input including the sampled conformation latent representation using the decoder neural network to generate a conformation output that specifies three-dimensional coordinates of each of the plurality of atoms for the conformation, and generating the conformation from the conformation output.