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license: apache-2.0
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---
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license: apache-2.0
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tags:
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- deep-learning
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- chemistry
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- computational-chemistry
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- vibrational-spectroscopy
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- molecular-structure
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---
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[](https://arxiv.org/abs/2503.07014)
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[](https://huggingface.co/xinyulu/vib2mol)
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[](https://huggingface.co/datasets/xinyulu/vibench)
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[](https://doi.org/10.6084/m9.figshare.28579832)
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# Model Overview
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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).
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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](https://arxiv.org/abs/2503.07014) and [GitHub repository](https://github.com/X1nyuLu/vib2mol).
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# How to Use
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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.
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# Acknowledgements
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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.
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# Contact
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Welcome to contact us or raise issues if you have any questions.
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Email: xinyulu@stu.xmu.edu.cn
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