Method, device and equipment for predicting protein structure energy

The invention provides a method, device and equipment for predicting protein structure energy, and the method comprises the steps: obtaining to-be-processed target protein structure data; wherein the target protein structure data comprises main chain structure data and side chain structure data, and protein structure types involved in the target protein structure data comprise a steady state and a non-folded state; inputting the target protein structure data into a pre-training energy prediction model to obtain protein structure energy which is output by the pre-training energy prediction model and is matched with the target protein structure data; wherein the pre-training energy prediction model comprises a pre-training neural network and an output mapping unit which are cascaded, and the pre-training neural network is obtained by training sample data constructed based on protein structure data. By utilizing the method disclosed by the embodiment of the invention, the protein structure energy of the target p