sagawa commited on
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2d8ed34
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1 Parent(s): 8da1516

Update app.py

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Files changed (1) hide show
  1. app.py +42 -14
app.py CHANGED
@@ -35,16 +35,52 @@ st.caption(
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  "Predict reaction products, reactants, or yields from your inputs using a pretrained ReactionT5 model."
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  )
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  with st.expander("How to format your CSV", expanded=False):
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- st.markdown(
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- """
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- - Include a required `REACTANT` column.
 
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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, sorted by log-likelihood (index 0 is most probable).
 
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  """
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- )
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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  # ------------------------------
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  # Demo data download
@@ -81,14 +117,6 @@ st.divider()
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  # ------------------------------
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  with st.sidebar:
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  st.header("Configuration")
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-
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- task = st.selectbox(
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- "Task",
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- options=["product prediction", "retrosynthesis prediction", "yield prediction"],
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- index=0,
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- help="Choose the task to run.",
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- )
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-
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  # Model options tied to task
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  if task == "product prediction":
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  model_options = [
 
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  "Predict reaction products, reactants, or yields from your inputs using a pretrained ReactionT5 model."
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  )
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+ # ------------------------------
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+ # Sidebar: configuration
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+ # ------------------------------
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+ with st.sidebar:
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+ st.header("Configuration")
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+
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+ task = st.selectbox(
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+ "Task",
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+ options=["product prediction", "retrosynthesis prediction", "yield prediction"],
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+ index=0,
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+ help="Choose the task to run.",
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+ )
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+
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  with st.expander("How to format your CSV", expanded=False):
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+ if task == "product prediction":
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+ st.markdown(
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+ """
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+ - `REACTANT` column is required.
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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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+ st.markdown(
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+ """
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+ - `PRODUCT` column is required.
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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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+ st.markdown(
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+ """
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+ - `REACTANT` and `PRODUCT` columns are required.
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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_yield_data.csv** and check its contents.
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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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  # ------------------------------
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  # Demo data download
 
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  # ------------------------------
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  with st.sidebar:
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  st.header("Configuration")
 
 
 
 
 
 
 
 
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  # Model options tied to task
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  if task == "product prediction":
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  model_options = [