Multimodal Spectroscopic Dataset

This project is designed to work with Multimodal-Spectroscopic-Dataset. It requires a specific conda environment and data files to run properly.

Installation

Clone the repository or download the project files by running

git clone https://github.com/rxn4chemistry/multimodal-spectroscopic-dataset.git

Conda install

Open a terminal or command prompt and navigate to the project directory. Create a new conda environment named multispecdata with the required dependencies:

conda create -n multispecdata python=3.10

activate the created conda enviroment and insall the required dependencies

conda activate multispecdata
pip install -r requirements.txt

Data Download

The project requires specific data files to run. You can download the data from the following link: https://zenodo.org/records/11611178

Extract the downloaded ZIP file into the project directory in the data folder. Running the Project After activating the multispecdata environment and downloading the data, you can run the the benchmark models with the following command:

run_transformer.sh
run_cnn.sh
run_xgboost.sh

Citation

Cite our work as followes:

@article{alberts2024unraveling,
  title={Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry},
  author={Alberts, Marvin and Schilter, Oliver and Zipoli, Federico and Hartrampf, Nina and Laino, Teodoro},
  year={2024},
  url={https://arxiv.org/abs/2407.17492}, 
}

Acknowledgements

This publication was created as part of NCCR Catalysis (grant number 180544), a National Centre of Competence in Research funded by the Swiss National Science Foundation.