Vib2Mol is a versatile deep learning model designed for two key tasks in computational chemistry: spectrum-structure retrieval and de novo spectrum-to-structure generation. It leverages a novel architecture to build a robust relationship between molecular structures and their corresponding vibrational spectra (specifically, Infrared and Raman).

This model is a core component of the research presented in our paper, Vib2Mol: from vibrational spectra to molecular structures—a versatile deep learning model. More details can be found in our arXiv paper and GitHub repository.

To use this model for inference, you can load the model checkpoint and use the infer_retrieval.sh or infer_generation.sh scripts from our GitHub repository.

This work was supported by the National Natural Science Foundation (Grant No: 22227802, 22021001, 22474117 and 22272139) of China and the Fundamental Research Funds for the Central Universities (20720220009 and 20720250005) and Shanghai Innovation Institute.

Welcome to contact us or raise issues if you have any questions. Email: xinyulu@stu.xmu.edu.cn