Update app.py

app.py

@@ -103,13 +103,15 @@ if st.button('Generate Molecules'):
     output_ids = model.generate(
         input_ids=input_ids,
         max_length=128,
-        do_sample=False,  # Use deterministic beam search
+        do_sample=True,
+        temperature=1.2,  # Increase for more diversity
+        top_k=0,          # Disable top-k sampling
+        top_p=0.9,        # Enable nucleus (top-p) sampling
         num_return_sequences=num_molecules,
-        num_beams=max(num_molecules * 2, 5),  # Ensure enough beams for diversity
-        num_beam_groups=num_molecules,  # Equal to num_return_sequences
-        diversity_penalty=0.5  # Adjust this value as needed
+        num_beams=1
     )
 
+
     
     # Decode generated molecule SMILES
     generated_smiles = [