Datasets for MulitModalSpectralTransformer project
收藏资源简介：
Data Repository for "Advancing Structure Elucidation with a Flexible Multi-Spectral AI Model" This repository contains the complete dataset and code required to reproduce the results presented in our publication. Contents include: Code and Models: Full implementation of MultiModalSpectralTransformer (MMST) Pre-trained model weights Dependencies: SGNN, Mol2Mol, and ChemProp-IR libraries Training and Validation Data: ZINC dataset (4M molecules with simulated spectra) PubChem dataset (1.5M molecules with simulated spectra) Simulated spectral data for experimental validation compounds Manually peak-picked experimental NMR and IR data Complete experimental validation results and benchmarks For implementation details and usage instructions, please refer to our GitHub repository.
