Embedding Layers: Raw peaks from each modality ( 1 H, C, HSQC, COSY, and IR) are transformed into a 128-dimensional latent space. NMR spectra are normalized ( 1 H dimensions divided by 10, C by 200) and zero-padded to 64 inputs. H NMR data is provided as 2D input (chemical shift and intensity), while HSQC and COSY data are provided as 2D inputs (x and y chemical shift coordinates without intensity).