The application discloses a
molecular property prediction method based on spectral position coding and bionic side inhibition gating, and relates to the field of
olfactory perception. The method comprises the following steps: constructing a molecular structured input comprising atomic types, a
Coulomb matrix and graph Laplacian eigenvector; fusing atomic chemical attributes and
spectral domain topological positions through a
feature extraction module to generate initial atomic features; using a multi-scale aggregation module, hierarchical neighborhood aggregation is carried out based on preset scale constraints to extract multi-
level structure features covering chemical bonds, functional groups and molecular skeletons; with the help of a global interaction module of bionic side inhibition gating, local features are dynamically modulated by a global query
signal to realize
adaptive denoising and semantic
sharpening; finally, through
mask pooling and a decoupled multi-
label prediction head, the scores of each
odor attribute of the molecule are output. The application significantly improves the accuracy, structure
perception ability and cross-task generalization performance of
molecular property prediction.