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chemembed-chemselfies

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gbyuvd commited on Jul 24

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@@ -422,6 +422,14 @@ top 10 (returned in 3.9s with visualization):
 ![image/png](https://cdn-uploads.huggingface.co/production/uploads/667da868d653c0b02d6a2399/PcitabdJHrGrgucsoj13i.png)
 ## Testing Generated Embeddings' Clusters
 The plot below shows how the model's embeddings (at this stage) cluster different classes of compounds, compared to using MACCS fingerprints.

 ![image/png](https://cdn-uploads.huggingface.co/production/uploads/667da868d653c0b02d6a2399/PcitabdJHrGrgucsoj13i.png)
+or you can take multiple inputs then average their embeddings to find those most similar. For example, using 5 samples of MRSA-antibiotics: Vancomycin, Linezolid, Tigecycline, and Ceftobiprole
+![image/png](https://cdn-uploads.huggingface.co/production/uploads/667da868d653c0b02d6a2399/ignKU4vvwpkuG6lj6r9O4.png)
+then query similars based on the average embeddings:
+![image/png](https://cdn-uploads.huggingface.co/production/uploads/667da868d653c0b02d6a2399/cuGQ8EAfAn-28poChTg0Q.png)
 ## Testing Generated Embeddings' Clusters
 The plot below shows how the model's embeddings (at this stage) cluster different classes of compounds, compared to using MACCS fingerprints.