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Update README.md (#1)
Browse files- Update README.md (2a9a293a7decfd5048176e3817fb3c1c80268025)
Co-authored-by: Navvye Anand <[email protected]>
README.md
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@@ -141,7 +141,7 @@ In each epoch, generation continued until 30 unique small molecules were generat
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- **Evaluation:** A reward function include:
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- Binding affinity predictor: "Protein-Ligand Binding Affinity Prediction Using Pretrained
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- Customized invalid structure assessor: Based on RDKit library
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- A multiplicative penalty of "0.7" when a generated SMILES matched a molecule present in the approved SMILES dataset.
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- **Evaluation:** A reward function include:
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- Binding affinity predictor: "Protein-Ligand Binding Affinity Prediction Using Pretrained Transformers was (PLAPT)"
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- Customized invalid structure assessor: Based on RDKit library
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- A multiplicative penalty of "0.7" when a generated SMILES matched a molecule present in the approved SMILES dataset.
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