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Update app.py
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app.py
CHANGED
@@ -32,7 +32,7 @@ st.title('predictyield-t5')
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st.markdown('### At this space, you can predict the yields of reactions from their inputs.')
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st.markdown('### The format of the string is like "REACTANT:{reactants of the reaction}REAGENT:{reagents, catalysts, or solvents of the reaction}PRODUCT:{products of the reaction}".')
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st.markdown('### If there are no reagents or catalysts, fill the blank with a space. And if there are multiple reactants, concatenate them with "."')
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display_text = 'input the reaction smiles (e.g. REACTANT:CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(O)cc1OCC2.CCN(C(C)C)C(C)C.Cl.NC(=O)[C@@H]1C[C@H](F)CN1REAGENT: PRODUCT:O=C(NNC(=O)C(F)(F)F)C(F)(F)F'
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class CFG():
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@@ -44,6 +44,7 @@ class CFG():
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batch_size = 5
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fc_dropout = 0.1
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seed = 42
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device = torch.device('cuda' if torch.cuda.is_available() else 'cpu')
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st.markdown('### At this space, you can predict the yields of reactions from their inputs.')
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st.markdown('### The format of the string is like "REACTANT:{reactants of the reaction}REAGENT:{reagents, catalysts, or solvents of the reaction}PRODUCT:{products of the reaction}".')
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st.markdown('### If there are no reagents or catalysts, fill the blank with a space. And if there are multiple reactants, concatenate them with "."')
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display_text = 'input the reaction smiles (e.g. REACTANT:CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(O)cc1OCC2.CCN(C(C)C)C(C)C.Cl.NC(=O)[C@@H]1C[C@H](F)CN1REAGENT: PRODUCT:O=C(NNC(=O)C(F)(F)F)C(F)(F)F)'
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class CFG():
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batch_size = 5
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fc_dropout = 0.1
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seed = 42
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num_workers=1
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device = torch.device('cuda' if torch.cuda.is_available() else 'cpu')
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