The invention relates to the technical field of
artificial intelligence, in particular to a molecular representation distribution external generalization learning method based on annealing
noise enhancement and dual
vector quantization and application thereof. Extracting node characterization and invariance scores of the
molecular graph by using a double-flow
encoder to realize preliminary deentanglement of characterization; then, annealing
noise enhancement mechanism mixed features are introduced, context dependence is reserved in the initial stage of training, two
independent vector quantization experts are utilized to establish exclusive discrete potential spaces for invariant representation and false representation respectively, and the problem of information entanglement of a single
codebook is solved; and meanwhile, node-level statistical independence is forcibly realized by utilizing an independence enhancement module, and joint optimization is carried out in combination with an invariant learning strategy. The objective of the invention is to solve the problem of how to realize thorough de-entanglement of invariant representation and false representation of non-Euclidean
molecular graph data on a fine-grained
node level.