twinbooster 0.3.1

Python package for TwinBooster: Synergising Chemical Structures and Bioassay Descriptions for Enhanced Molecular Property Prediction in Drug Discovery

Python package for TwinBooster

Synergising Chemical Structures and Bioassay Descriptions for Enhanced Molecular Property Prediction in Drug Discovery

Maximilian G. Schuh, Davide Boldini, Stephan A. Sieber

@ Technical University of Munich, TUM School of Natural Sciences, Department of Bioscience, Center for Functional Protein Assemblies (CPA)

Installation

Install the package with pip install twinbooster. Then you can download the pretrained models with twinbooster.download_models(). For FS-Mol, you can download the data with twinbooster.download_data().

An example script can be found here ./twinbooster/twinbooster_example.ipynb.

Citation

If you use TwinBooster in your research, please cite our preprint:

@misc{schuh2024twinbooster,
      title={TwinBooster: Synergising Large Language Models with Barlow Twins and Gradient Boosting for Enhanced Molecular Property Prediction}, 
      author={Maximilian G. Schuh and Davide Boldini and Stephan A. Sieber},
      year={2024},
      eprint={2401.04478},
      archivePrefix={arXiv},
      primaryClass={q-bio.BM}
}