A computing
system for generating structural information of a
biomolecule, comprising: a processor; and one or more non-transitory computer-readable media having stored thereon instructions that, when executed by the one or more processors, cause the computing
system to receive training inputs, process the training inputs with a
machine-learned
biomolecule prediction model, evaluate a
loss function, and modify parameters of the
machine-learned model. A computing
system for generating structural information of a target
biomolecule, comprising: a processor; and one or more non-transitory computer-readable media having stored thereon a
machine-learned biomolecule prediction model and instructions that, when executed by the one or more processors, cause the computing system to receive a target input and predict structural information of the target biomolecule. 1. A computing system for predicting affinity of a target biomolecule, comprising: a processor; and one or more non-transitory computer readable media comprising: a machine-learned affinity prediction
artificial neural network comprising: (i) one or more biomolecular prediction
layers trained to predict biomolecular structural information from a target input; (ii) one or more docking
layers trained to generate docking complexes from two or more input three-dimensional biomolecules; and (iii) one or more affinity prediction
layers trained to predict affinity from the input docking complexes, wherein the one or more biomolecular prediction layers, the one or more docking layers, and the one or more affinity prediction layers are connected; and instructions, when executed by the one or more processors, that cause the computing system to receive a target input and process the target input using the affinity prediction
artificial neural network to generate a docking complex corresponding to the target input and a corresponding structural affinity value.