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vib2mol
xinyulu/vib2mol
vib2mol is a machine learning model from xinyulu. Use it for the machine learning task on the model card, and read the license before you ship it in a product. The card lists the license as apache-2.0.
[](https://arxiv.org/abs/2503.07014) [](https://huggingface.co/xinyulu/vib2mol) [](https://huggingface.co/datasets/xinyulu/vibench)
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Updated Sep 10, 2026
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At a glance
- License
- apache-2.0
- Access
- Public
- Created
- Sep 3, 2025
- Updated
- Sep 10, 2026
- SHA
- 5c0a1aa6
Model card
From the Hugging Face model README
Model Overview
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.
How to Use
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.
Acknowledgements
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.
Contact
Welcome to contact us or raise issues if you have any questions. Email: [email protected]
- License
- apache-2.0
- Created
- Sep 3, 2025
- Updated
- Sep 10, 2026