sagawa commited on
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60bbe72
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1 Parent(s): 2d8ed34

Update app.py

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  1. app.py +22 -11
app.py CHANGED
@@ -56,8 +56,6 @@ with st.expander("How to format your CSV", expanded=False):
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  - Optional columns: `REAGENT`, `SOLVENT`, `CATALYST`.
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  - If a field lists multiple compounds, separate them with a dot (`.`).
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  - For details, download **demo_reaction_data.csv** and check its contents.
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- - Output contains predicted product **SMILES** and the sum of log-likelihoods for each prediction,
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- sorted by log-likelihood (index 0 is most probable).
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  """
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  )
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  elif task == "retrosynthesis prediction":
@@ -67,8 +65,6 @@ with st.expander("How to format your CSV", expanded=False):
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  - No optional columns are used.
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  - If a field lists multiple compounds, separate them with a dot (`.`).
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  - For details, download **demo_retro_data.csv** and check its contents.
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- - Output contains predicted **sets of reactant SMILES** and their log-likelihoods,
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- sorted by log-likelihood (index 0 is most probable).
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  """
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  )
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  else: # yield prediction
@@ -260,14 +256,29 @@ with left:
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  with right:
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  st.subheader("Notes")
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- st.markdown(
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- f"""
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- - Approximate time: about **15 seconds per reaction** when `beam size = 5` (varies by hardware).
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- - Results include the **sum of log-likelihoods** per prediction and are **sorted** by that value.
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- """
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- )
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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  st.info(
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- "If you encounter CUDA OOM issues, reduce max lengths or beam size, or switch to CPU."
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  )
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  # ------------------------------
 
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  - Optional columns: `REAGENT`, `SOLVENT`, `CATALYST`.
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  - If a field lists multiple compounds, separate them with a dot (`.`).
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  - For details, download **demo_reaction_data.csv** and check its contents.
 
 
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  """
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  )
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  elif task == "retrosynthesis prediction":
 
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  - No optional columns are used.
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  - If a field lists multiple compounds, separate them with a dot (`.`).
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  - For details, download **demo_retro_data.csv** and check its contents.
 
 
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  """
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  )
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  else: # yield prediction
 
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  with right:
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  st.subheader("Notes")
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+ if task == "product prediction":
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+ st.markdown(
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+ f"""
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+ - Approximate time: about **3 seconds per reaction** when `beam size = 5` (varies by hardware).
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+ - Output contains predicted **sets of reactant SMILES** and their log-likelihoods, sorted by log-likelihood (index 0 is most probable).
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+ """
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+ )
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+ elif task == "retrosynthesis prediction":
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+ st.markdown(
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+ f"""
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+ - Approximate time: about **5 seconds per reaction** when `beam size = 5` (varies by hardware).
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+ - Output contains predicted **sets of reactant SMILES** and their log-likelihoods, sorted by log-likelihood (index 0 is most probable).
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+ """
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+ )
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+ else: # yield prediction
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+ st.markdown(
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+ f"""
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+ - Approximate time: about **0.25 seconds per reaction** when `batch size = 1` (varies by hardware).
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+ - Output contains predicted **reaction yield** on a **0–100% scale**.
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+ """
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+ )
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  st.info(
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+ "In this space, CPU is used for inference. So the speed is slower than using a GPU."
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  )
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  # ------------------------------