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5430800
Updated app instructions
Browse files
app.py
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@@ -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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-
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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/
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to download the model and run your own experiments.
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"""
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)
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gr.Interface(
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@@ -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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]
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