ersilia-os / eos2thm

MolBERT molecular representation
GNU General Public License v3.0
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MolBERT chemical language transformer

Molecular representation using the BERT language Transformer. The model has been pre-trained on the GuacaMol dataset (~1.6M molecules from ChEMBL), and can be fine-tuned to the desired QSAR tasks. It has been benchmarked in MoleculeNet.

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Ersilia model URLs

Citation

If you use this model, please cite the original authors of the model and the Ersilia Model Hub.

License

This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a MIT license.

Notice: Ersilia grants access to these models 'as is' provided by the original authors, please refer to the original code repository and/or publication if you use the model in your research.

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The Ersilia Open Source Initiative is a Non Profit Organization (1192266) with the mission is to equip labs, universities and clinics in LMIC with AI/ML tools for infectious disease research.

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