vshirasuna commited on
Commit
0bc509a
·
1 Parent(s): 5430800

Updated app instructions

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Files changed (1) hide show
  1. app.py +5 -6
app.py CHANGED
@@ -116,13 +116,12 @@ with gr.Blocks() as demo:
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  gr.Markdown(
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  """
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  # 3DGrid-VQGAN SMILES to 3D Grid Reconstruction
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- **Single mode:** paste a SMILES string in the left box.
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- **Batch mode:** upload a CSV file where each row has a SMILES in the first column.
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- - **Maximum 1000 SMILES per batch.** Processing time increases with batch size due to Hugging Face environment limits.
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  _This is just a demo environment; for heavy-duty usage, please visit:_
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- https://github.com/IBM/materials/tree/main/models/smi_ted
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  to download the model and run your own experiments.
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- - In both cases, an `embeddings.csv` file will be extracted for download, with the first column as SMILES and the embedding values in the following columns.
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  """
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  )
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  gr.Interface(
@@ -132,7 +131,7 @@ with gr.Blocks() as demo:
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  ],
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  outputs=[
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  gr.Gallery(label="3D Grid Reconstruction Comparison", columns=2),
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- gr.Number(label="MSE"),
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  gr.File(label="Original 3D Grid numpy file"),
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  gr.File(label="Reconstructed 3D Grid numpy file")
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  ]
 
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  gr.Markdown(
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  """
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  # 3DGrid-VQGAN SMILES to 3D Grid Reconstruction
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+ In this demo, provide a SMILES to generate a 3D electron density grid of shape `128x128x128` and then the demo uses the 3DGrid-VQGAN model to reconstruct the original grid.
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+ To speed up the visualization process, we reduced the 3D grid size to `48x48x48`.
 
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  _This is just a demo environment; for heavy-duty usage, please visit:_
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+ https://github.com/IBM/materials/tree/main/models/3dgrid_vqgan
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  to download the model and run your own experiments.
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+ Please, be aware that long and complex SMILES sequences may take very long time to compute. Consider using simple SMILES molecules in this demo.
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  """
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  )
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  gr.Interface(
 
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  ],
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  outputs=[
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  gr.Gallery(label="3D Grid Reconstruction Comparison", columns=2),
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+ gr.Number(label="Mean Squared Error (MSE)"),
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  gr.File(label="Original 3D Grid numpy file"),
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  gr.File(label="Reconstructed 3D Grid numpy file")
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  ]