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}
}
1 maintainer
Metadata
1 maintainer
Release files for twinbooster 0.3.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| twinbooster-0.3.1.tar.gz | 34.9 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| twinbooster-0.3.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 77.9 kB
Release files / twinbooster-0.3.1.tar.gz
| Download URL | twinbooster-0.3.1.tar.gz |
|---|---|
| Size | 34.9 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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No |
| Uploaded via |
twine/4.0.2 CPython/3.8.18
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Release files / twinbooster-0.3.1-py3-none-any.whl
| Download URL | twinbooster-0.3.1-py3-none-any.whl |
|---|---|
| Size | 43.0 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.8.18
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