This repository contains the official implementation of the research presented in "From Spectra to Structure: AI-Powered 31P-NMR Interpretation" as well as the addendum to "Leveraging infrared spectroscopy for automated structure elucidation". It provides the complete codebase needed to reproduce our results and train models on 31P-NMR spectra and IR spectra. The framework is build on PyTorch, PyTorch Lightning and Hugginface. To install it follow the instructions below.
To install the code base ensure that you have at least Python 3.10 installed. Then follow the steps below:
pip install uv
uv pip install -e .
uv pip install -e .[dev]
To run the code all the paths and parameters in scripts/train_model.sh need to be changed accordingly.
Especially, to change the data for the training the config, column, modality, ... parameters need to be changed.
Ex.
data.IR.column=ir_spectra \
Complete instructions for reproducing the results presented in our papers are provided in the papers folder. These documents contains step-by-step guidance, including data preparation, model training parameters, and evaluation procedures to replicate our experiments.