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Update app.py
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app.py
CHANGED
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@@ -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":
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@@ -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
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@@ -260,14 +256,29 @@ with left:
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with right:
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st.subheader("Notes")
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st.info(
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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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# ------------------------------
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