AzureLeon1/DiffSpectra

Dataset for DiffSpectra Model Description DiffSpectra is a generative framework for molecular structure elucidation from multi-modal spectral data. Unlike retrieval-based approaches that rely on finite molecular libraries or SMILES-based autoregressive models that often ignore 3D geometry, DiffSpectra formulates structure elucidation as a conditional diffusion process.The framework integrates two core components: Diffusion Molecule Transformer (DMT): An… See the full description on the dataset page: https://huggingface.co/datasets/AzureLeon1/DiffSpectra.