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--- |
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tags: |
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- generated_from_trainer |
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model-index: |
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- name: SMILES_BERT |
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results: [] |
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widget: |
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- text: CC(=O)NC1<mask>CC=C(C=C1)O |
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pipeline_tag: fill-mask |
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--- |
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# SMILES_BERT |
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A BERT model trained on a list of 50,000 SMILES for MLM |
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Example: |
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Acetaminophen |
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``` |
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CC(=O)NC1=CC=C(C=C1)O |
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``` |
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## Model description |
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This model is a BERT model that was trained on a list of 50k SMILES. The SMILES were sourced from BindingDB and the compounds bind to certain proteins |
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with some affinity. The purpose of this model was to provide a model that understands SMILES which can then be fine-tuned for other tasks in which SMILES data can be useful e.g. bind affinity prediction, classification, etc. |
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## Intended uses & limitations |
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This model was trained in order to provide a model which can then be fine-tuned for other tasks in which SMILES data can be useful such as |
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predicting physical properties, chemical activity, or biological activity. |
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### Training results |
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Training Loss: 0.9446000 |
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Further evaluation is needed |
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### Framework versions |
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- Transformers 4.37.0.dev0 |
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- Pytorch 2.1.0+cu121 |
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- Tokenizers 0.15.0 |
