This invention discloses a method for retrieving similar
protein structures based on hash learning: First, a
protein structure dataset is acquired, and the
pairwise similarity information is calculated. For the query sample, positive and negative samples are sampled. The
protein structures are modeled as a graph, and node and edge features are extracted, the feature representations of nodes and edges are updated, quantization loss and similarity loss are defined, and the final
loss function is obtained. The model is then trained. Based on the trained model, each collected
protein structure is represented as a binary vector, resulting in a binary vector
database. During retrieval, the trained model represents the new
protein structure to be retrieved as a binary vector. Similar structures are retrieved by directly calculating the
Hamming distance between binary vectors or by constructing an
inverted index. Alternatively, the top-ranked protein structures returned based on binary vector retrieval can be reordered using other real-valued vectors or more complex algorithms. This invention reduces storage overhead and improves retrieval speed.