DETERMINING A DISTRIBUTION OF ATOM COORDINATES OF A MACROMOLECULE FROM IMAGES USING AUTO-ENCODERS

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.