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README.md

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# Analytical Foundation Models
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This repository contains the official implementation of the research presented in ["From Spectra to Structure: AI-Powered <sup>31</sup>P-NMR Interpretation"]() as well as the addendum to ["Leveraging infrared spectroscopy for automated structure elucidation"](https://www.nature.com/articles/s42004-024-01341-w). It provides the complete codebase needed to reproduce our results and train models on <sup>31</sup>P-NMR spectra and IR spectra. The framework is build on PyTorch, PyTorch Lightning and Hugginface. To install it follow the instructions below.
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This repository contains the official implementation of the research presented in ["From Spectra to Structure: AI-Powered <sup>31</sup>P-NMR Interpretation"](https://chemrxiv.org/engage/chemrxiv/article-details/67c813e86dde43c90891f1f6) as well as the addendum to ["Leveraging infrared spectroscopy for automated structure elucidation"](https://www.nature.com/articles/s42004-024-01341-w). It provides the complete codebase needed to reproduce our results and train models on <sup>31</sup>P-NMR spectra and IR spectra. The framework is build on PyTorch, PyTorch Lightning and Hugginface. To install it follow the instructions below.
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## Installation
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To install the code base ensure that you have at least Python 3.10 installed. Then follow the steps below:
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`data.IR.column=ir_spectra \`
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## Replication
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Complete instructions for reproducing the results presented in our papers are provided in the [papers](paper_replication/) folder. These documents contains step-by-step guidance, including data preparation, model training parameters, and evaluation procedures to replicate our experiments.
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Complete instructions for reproducing the results presented in our papers are provided in the [papers](paper_replication/) folder. These documents contains step-by-step guidance, including data preparation, model training parameters, and evaluation procedures to replicate our experiments.
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- Phosphor: [here](paper_replication/phosphor)
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- IR Addendum: [here](paper_replication/ir_addendum)

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