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.

Identifiers

• EOS model ID: eos2thm
• Slug: molbert

Characteristics

• Input: Compound
• Input Shape: Single
• Task: Representation
• Output: Descriptor
• Output Type: Float
• Output Shape: List
• Interpretation: Embedding representation of a molecule

References

• Publication
• Source Code
• Ersilia contributor: miquelduranfrigola

Ersilia model URLs

• GitHub
• AWS S3
• DockerHub (AMD64)

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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